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 1dco_1_E DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.304 175.328 -0.039 0.000 0.993 6 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 6 H CB 0.000 29.741 29.762 -0.036 0.000 1.292 7 R N 1.529 122.011 120.500 -0.030 0.000 2.738 7 R HA 0.375 4.715 4.340 0.000 0.000 0.280 7 R C -1.156 175.131 176.300 -0.023 0.000 1.456 7 R CA -0.717 55.368 56.100 -0.026 0.000 1.612 7 R CB -0.809 29.482 30.300 -0.015 0.000 1.286 7 R HN 0.797 nan 8.270 nan 0.000 0.660 8 L N 1.710 122.915 121.223 -0.031 0.000 3.367 8 L HA -0.239 4.101 4.340 0.000 0.000 0.539 8 L C 0.115 176.973 176.870 -0.020 0.000 1.001 8 L CA 1.135 55.958 54.840 -0.029 0.000 1.203 8 L CB -0.809 41.230 42.059 -0.033 0.000 0.981 8 L HN 0.568 nan 8.230 nan 0.000 0.595 9 S N 2.792 118.481 115.700 -0.019 0.000 2.563 9 S HA 0.378 4.848 4.470 0.000 0.000 0.284 9 S C 1.664 176.257 174.600 -0.012 0.000 1.331 9 S CA 0.095 58.286 58.200 -0.014 0.000 1.047 9 S CB 1.129 64.320 63.200 -0.015 0.000 0.859 9 S HN 0.929 nan 8.310 nan 0.000 0.514 10 A N 3.782 126.598 122.820 -0.007 0.000 1.978 10 A HA 0.013 4.333 4.320 0.000 0.000 0.220 10 A C 2.236 179.815 177.584 -0.007 0.000 1.170 10 A CA 2.132 54.166 52.037 -0.005 0.000 0.636 10 A CB -1.776 17.224 19.000 -0.001 0.000 0.810 10 A HN 1.153 nan 8.150 nan 0.000 0.448 11 E N 0.796 120.991 120.200 -0.008 0.000 2.001 11 E HA -0.255 4.095 4.350 0.000 0.000 0.195 11 E C 1.707 178.299 176.600 -0.013 0.000 1.002 11 E CA 1.514 57.908 56.400 -0.009 0.000 0.819 11 E CB -1.135 28.559 29.700 -0.010 0.000 0.769 11 E HN 0.859 nan 8.360 nan 0.000 0.454 12 E N 0.394 120.585 120.200 -0.016 0.000 2.108 12 E HA -0.304 4.046 4.350 0.000 0.000 0.203 12 E C 2.455 179.041 176.600 -0.022 0.000 1.022 12 E CA 1.400 57.787 56.400 -0.021 0.000 0.823 12 E CB -0.361 29.323 29.700 -0.026 0.000 0.744 12 E HN 0.419 nan 8.360 nan 0.000 0.456 13 R N 0.992 121.480 120.500 -0.019 0.000 2.148 13 R HA -0.193 4.147 4.340 0.000 0.000 0.230 13 R C 2.176 178.466 176.300 -0.015 0.000 1.120 13 R CA 2.041 58.130 56.100 -0.018 0.000 0.902 13 R CB -0.545 29.749 30.300 -0.010 0.000 0.839 13 R HN 0.112 nan 8.270 nan 0.000 0.431 14 D N -0.280 120.114 120.400 -0.010 0.000 2.315 14 D HA -0.229 4.411 4.640 0.000 0.000 0.198 14 D C 1.844 178.138 176.300 -0.010 0.000 1.010 14 D CA 1.237 55.232 54.000 -0.007 0.000 0.911 14 D CB -0.064 40.733 40.800 -0.005 0.000 0.897 14 D HN 0.236 nan 8.370 nan 0.000 0.455 15 Q N -0.442 119.350 119.800 -0.014 0.000 2.178 15 Q HA 0.052 4.392 4.340 0.000 0.000 0.195 15 Q C 2.376 178.364 176.000 -0.019 0.000 0.960 15 Q CA 0.350 56.144 55.803 -0.015 0.000 0.843 15 Q CB -0.105 28.624 28.738 -0.016 0.000 0.927 15 Q HN 0.312 nan 8.270 nan 0.000 0.487 16 L N 0.716 121.923 121.223 -0.027 0.000 1.973 16 L HA -0.189 4.151 4.340 0.000 0.000 0.208 16 L C 2.666 179.511 176.870 -0.042 0.000 1.073 16 L CA 1.011 55.828 54.840 -0.038 0.000 0.746 16 L CB -0.883 41.147 42.059 -0.049 0.000 0.891 16 L HN 0.181 nan 8.230 nan 0.000 0.433 17 L N -0.527 120.672 121.223 -0.041 0.000 1.991 17 L HA -0.219 4.121 4.340 0.000 0.000 0.221 17 L C -0.103 176.757 176.870 -0.017 0.000 1.079 17 L CA 1.592 56.409 54.840 -0.037 0.000 0.778 17 L CB -2.656 39.390 42.059 -0.022 0.000 0.893 17 L HN 0.217 nan 8.230 nan 0.000 0.437 18 P HA -0.288 nan 4.420 nan 0.000 0.218 18 P C 0.914 178.219 177.300 0.008 0.000 1.132 18 P CA 2.530 65.630 63.100 0.001 0.000 0.968 18 P CB -0.522 31.177 31.700 -0.002 0.000 0.783 19 N N -0.035 118.666 118.700 0.002 0.000 2.069 19 N HA -0.209 4.531 4.740 0.000 0.000 0.196 19 N C 1.726 177.258 175.510 0.037 0.000 1.024 19 N CA 1.680 54.738 53.050 0.013 0.000 0.869 19 N CB -1.652 36.838 38.487 0.005 0.000 1.035 19 N HN 0.196 nan 8.380 nan 0.000 0.434 20 L N -0.707 120.529 121.223 0.021 0.000 2.083 20 L HA -0.046 4.294 4.340 0.000 0.000 0.209 20 L C 2.765 179.768 176.870 0.222 0.000 1.083 20 L CA 1.107 55.992 54.840 0.075 0.000 0.752 20 L CB -0.345 41.622 42.059 -0.153 0.000 0.899 20 L HN 0.199 nan 8.230 nan 0.000 0.433 21 R N 0.767 121.334 120.500 0.110 0.000 2.092 21 R HA -0.079 4.261 4.340 0.000 0.000 0.231 21 R C 2.256 178.584 176.300 0.046 0.000 1.119 21 R CA 1.344 57.492 56.100 0.079 0.000 0.970 21 R CB -0.336 29.986 30.300 0.036 0.000 0.864 21 R HN 0.275 nan 8.270 nan 0.000 0.440 22 A N 0.176 123.021 122.820 0.042 0.000 2.070 22 A HA -0.056 4.264 4.320 0.000 0.000 0.220 22 A C 1.669 179.266 177.584 0.021 0.000 1.159 22 A CA 1.420 53.471 52.037 0.023 0.000 0.656 22 A CB -0.291 18.721 19.000 0.021 0.000 0.800 22 A HN 0.314 nan 8.150 nan 0.000 0.453 23 V N -4.835 115.113 119.914 0.057 0.000 3.177 23 V HA 0.637 4.757 4.120 0.000 0.000 0.342 23 V C 0.978 177.050 176.094 -0.036 0.000 1.379 23 V CA 0.583 62.907 62.300 0.040 0.000 1.191 23 V CB -0.654 31.229 31.823 0.099 0.000 1.167 23 V HN 1.254 nan 8.190 nan 0.000 0.471 24 G N -0.970 107.783 108.800 -0.079 0.000 2.253 24 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 24 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 24 G C -0.203 174.471 174.900 -0.377 0.000 0.997 24 G CA -0.220 44.721 45.100 -0.266 0.000 0.640 24 G HN 0.527 nan 8.290 nan 0.000 0.496 25 W N 1.252 122.426 121.300 -0.210 0.000 2.126 25 W HA 0.627 5.288 4.660 0.000 0.000 0.346 25 W C 0.759 177.052 176.519 -0.376 0.000 1.279 25 W CA 0.409 57.586 57.345 -0.279 0.000 1.259 25 W CB 0.343 29.703 29.460 -0.165 0.000 1.133 25 W HN 0.237 nan 8.180 nan 0.000 0.592 26 N N 0.058 118.529 118.700 -0.381 0.000 2.525 26 N HA 0.273 5.013 4.740 0.000 0.000 0.270 26 N C -1.683 173.648 175.510 -0.299 0.000 1.321 26 N CA -1.119 51.632 53.050 -0.499 0.000 0.797 26 N CB 2.048 39.995 38.487 -0.901 0.000 1.529 26 N HN 0.362 nan 8.380 nan 0.000 0.491 27 E N 0.961 121.170 120.200 0.015 0.000 2.191 27 E HA 0.349 4.699 4.350 0.000 0.000 0.278 27 E C -0.682 176.160 176.600 0.403 0.000 0.972 27 E CA -0.563 55.959 56.400 0.204 0.000 0.804 27 E CB 1.859 31.632 29.700 0.121 0.000 1.110 27 E HN 0.225 nan 8.360 nan 0.000 0.394 28 L N 2.555 124.021 121.223 0.404 0.000 2.439 28 L HA 0.028 4.368 4.340 0.000 0.000 0.269 28 L C 1.444 178.407 176.870 0.155 0.000 1.179 28 L CA 0.087 55.092 54.840 0.275 0.000 0.828 28 L CB 0.692 42.857 42.059 0.176 0.000 1.106 28 L HN 0.695 nan 8.230 nan 0.000 0.467 29 E N 1.711 121.973 120.200 0.104 0.000 2.086 29 E HA -0.052 4.298 4.350 0.000 0.000 0.190 29 E C 1.811 178.443 176.600 0.053 0.000 0.975 29 E CA 1.268 57.711 56.400 0.071 0.000 0.813 29 E CB -0.139 29.593 29.700 0.052 0.000 0.768 29 E HN 0.793 nan 8.360 nan 0.000 0.457 30 G N 1.191 110.014 108.800 0.039 0.000 2.599 30 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 30 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 30 G C 0.886 175.810 174.900 0.041 0.000 1.193 30 G CA 1.752 46.869 45.100 0.029 0.000 0.778 30 G HN 0.388 nan 8.290 nan 0.000 0.589 31 R N -1.855 118.679 120.500 0.057 0.000 3.132 31 R HA 0.455 4.795 4.340 0.000 0.000 0.257 31 R C -1.628 174.715 176.300 0.071 0.000 1.203 31 R CA -0.769 55.365 56.100 0.058 0.000 1.008 31 R CB 0.201 30.534 30.300 0.054 0.000 1.378 31 R HN -0.081 nan 8.270 nan 0.000 0.448 32 D N 0.343 120.778 120.400 0.058 0.000 2.500 32 D HA 0.591 5.231 4.640 0.000 0.000 0.219 32 D C -1.302 175.036 176.300 0.062 0.000 1.137 32 D CA 0.131 54.164 54.000 0.055 0.000 0.946 32 D CB 0.566 41.386 40.800 0.033 0.000 1.022 32 D HN 0.739 nan 8.370 nan 0.000 0.518 33 A N 2.457 125.339 122.820 0.104 0.000 2.586 33 A HA 0.591 4.911 4.320 0.000 0.000 0.291 33 A C -1.317 176.400 177.584 0.222 0.000 1.062 33 A CA -0.856 51.261 52.037 0.134 0.000 0.666 33 A CB 0.974 20.061 19.000 0.144 0.000 1.281 33 A HN 0.349 nan 8.150 nan 0.000 0.421 34 I N -1.132 119.584 120.570 0.243 0.000 2.892 34 I HA 0.982 5.152 4.170 0.000 0.000 0.306 34 I C -1.058 175.413 176.117 0.590 0.000 1.078 34 I CA -0.866 60.642 61.300 0.346 0.000 1.032 34 I CB 1.815 39.952 38.000 0.227 0.000 1.229 34 I HN 0.958 nan 8.210 nan 0.000 0.435 35 F N 1.847 122.042 119.950 0.408 0.000 2.706 35 F HA 0.884 5.410 4.527 -0.000 0.000 0.328 35 F C -0.980 174.657 175.800 -0.272 0.000 1.123 35 F CA -1.006 57.096 58.000 0.170 0.000 0.978 35 F CB 1.371 40.350 39.000 -0.036 0.000 1.404 35 F HN 0.592 nan 8.300 nan 0.000 0.497 36 K N 0.957 120.944 120.400 -0.688 0.000 2.589 36 K HA 0.165 4.485 4.320 0.000 0.000 0.265 36 K C -2.149 174.106 176.600 -0.575 0.000 0.935 36 K CA -0.434 55.215 56.287 -1.063 0.000 0.850 36 K CB 2.586 33.686 32.500 -2.334 0.000 1.372 36 K HN 0.981 nan 8.250 nan 0.000 0.420 37 Q N 3.114 122.632 119.800 -0.469 0.000 2.333 37 Q HA 0.390 4.730 4.340 0.000 0.000 0.268 37 Q C -1.169 174.548 176.000 -0.470 0.000 1.007 37 Q CA -0.613 55.074 55.803 -0.193 0.000 0.810 37 Q CB 0.792 29.579 28.738 0.082 0.000 1.264 37 Q HN 0.306 nan 8.270 nan 0.000 0.452 38 F N 1.724 121.469 119.950 -0.342 0.000 2.425 38 F HA 0.380 4.908 4.527 0.000 0.000 0.331 38 F C -0.160 175.159 175.800 -0.803 0.000 1.085 38 F CA -0.551 57.112 58.000 -0.562 0.000 1.028 38 F CB 1.071 39.669 39.000 -0.671 0.000 1.177 38 F HN 0.474 nan 8.300 nan 0.000 0.487 39 H N 1.786 120.546 119.070 -0.516 0.000 2.658 39 H HA 0.522 5.078 4.556 -0.000 0.000 0.337 39 H C -1.089 173.874 175.328 -0.607 0.000 1.009 39 H CA -0.778 55.050 56.048 -0.367 0.000 1.231 39 H CB 1.026 30.678 29.762 -0.183 0.000 1.508 39 H HN 0.341 nan 8.280 nan 0.000 0.517 40 F N 0.576 120.549 119.950 0.038 0.000 2.572 40 F HA 0.349 4.876 4.527 0.000 0.000 0.342 40 F C 1.839 177.640 175.800 0.001 0.000 1.064 40 F CA -0.996 56.992 58.000 -0.019 0.000 1.008 40 F CB 1.207 40.151 39.000 -0.094 0.000 1.303 40 F HN 0.393 nan 8.300 nan 0.000 0.492 41 K N -0.514 120.008 120.400 0.202 0.000 2.026 41 K HA -0.119 4.201 4.320 0.000 0.000 0.208 41 K C -0.535 176.117 176.600 0.086 0.000 1.048 41 K CA 1.791 58.150 56.287 0.120 0.000 0.929 41 K CB -0.139 32.418 32.500 0.095 0.000 0.713 41 K HN 0.806 nan 8.250 nan 0.000 0.439 42 D N -2.770 117.643 120.400 0.021 0.000 2.592 42 D HA 0.016 4.656 4.640 0.000 0.000 0.263 42 D C 0.314 176.447 176.300 -0.278 0.000 1.132 42 D CA -0.742 53.175 54.000 -0.138 0.000 0.996 42 D CB -0.141 40.660 40.800 0.003 0.000 1.442 42 D HN -0.078 nan 8.370 nan 0.000 0.486 43 F N 0.616 120.154 119.950 -0.686 0.000 2.234 43 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 43 F C 1.706 177.401 175.800 -0.174 0.000 1.087 43 F CA 1.353 59.077 58.000 -0.461 0.000 1.340 43 F CB -0.184 38.619 39.000 -0.328 0.000 1.031 43 F HN 0.409 nan 8.300 nan 0.000 0.500 44 N N 0.867 119.479 118.700 -0.147 0.000 2.104 44 N HA -0.233 4.507 4.740 0.000 0.000 0.190 44 N C 2.146 177.508 175.510 -0.247 0.000 1.024 44 N CA 1.519 54.454 53.050 -0.191 0.000 0.853 44 N CB -0.243 38.215 38.487 -0.048 0.000 1.008 44 N HN 0.355 nan 8.380 nan 0.000 0.424 45 R N 0.177 120.547 120.500 -0.218 0.000 2.073 45 R HA 0.058 4.398 4.340 0.000 0.000 0.229 45 R C 2.367 178.330 176.300 -0.561 0.000 1.120 45 R CA 1.175 57.109 56.100 -0.275 0.000 0.967 45 R CB -0.306 29.904 30.300 -0.150 0.000 0.862 45 R HN 0.248 nan 8.270 nan 0.000 0.436 46 A N 0.305 122.774 122.820 -0.586 0.000 1.892 46 A HA -0.238 4.082 4.320 0.000 0.000 0.218 46 A C 1.987 179.283 177.584 -0.480 0.000 1.188 46 A CA 1.475 53.095 52.037 -0.695 0.000 0.631 46 A CB -0.764 18.115 19.000 -0.202 0.000 0.822 46 A HN 0.406 nan 8.150 nan 0.000 0.447 47 F N 0.632 120.163 119.950 -0.699 0.000 2.206 47 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 47 F C 2.429 177.971 175.800 -0.431 0.000 1.090 47 F CA 1.304 58.910 58.000 -0.656 0.000 1.323 47 F CB -0.523 37.890 39.000 -0.979 0.000 1.028 47 F HN 0.238 nan 8.300 nan 0.000 0.492 48 G N -0.485 108.158 108.800 -0.263 0.000 2.432 48 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 48 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 48 G C 1.595 176.341 174.900 -0.257 0.000 1.135 48 G CA 0.845 45.817 45.100 -0.213 0.000 0.767 48 G HN 0.434 nan 8.290 nan 0.000 0.550 49 F N 1.590 121.245 119.950 -0.492 0.000 2.031 49 F HA -0.039 4.488 4.527 0.000 0.000 0.295 49 F C 2.763 178.362 175.800 -0.336 0.000 1.133 49 F CA 1.862 59.583 58.000 -0.465 0.000 1.188 49 F CB -0.387 38.099 39.000 -0.857 0.000 0.974 49 F HN 0.103 nan 8.300 nan 0.000 0.473 50 M N -0.028 119.104 119.600 -0.779 0.000 2.144 50 M HA -0.233 4.247 4.480 0.000 0.000 0.260 50 M C 1.931 177.895 176.300 -0.560 0.000 1.067 50 M CA 2.264 57.054 55.300 -0.849 0.000 1.095 50 M CB -1.098 30.771 32.600 -1.217 0.000 1.365 50 M HN 0.178 nan 8.290 nan 0.000 0.406 51 T N 0.573 114.750 114.554 -0.629 0.000 2.746 51 T HA -0.099 4.251 4.350 0.000 0.000 0.267 51 T C 1.788 176.384 174.700 -0.173 0.000 1.039 51 T CA 1.223 63.098 62.100 -0.374 0.000 1.142 51 T CB -0.262 68.420 68.868 -0.309 0.000 0.866 51 T HN 0.453 nan 8.240 nan 0.000 0.444 52 R N 0.645 121.051 120.500 -0.157 0.000 2.189 52 R HA 0.091 4.431 4.340 0.000 0.000 0.218 52 R C 2.294 178.643 176.300 0.082 0.000 1.074 52 R CA 0.591 56.683 56.100 -0.012 0.000 0.991 52 R CB -0.552 29.769 30.300 0.035 0.000 0.883 52 R HN 0.287 nan 8.270 nan 0.000 0.457 53 V N 1.451 121.347 119.914 -0.030 0.000 2.407 53 V HA -0.131 3.989 4.120 0.000 0.000 0.245 53 V C 2.593 178.658 176.094 -0.048 0.000 1.041 53 V CA 1.727 64.041 62.300 0.023 0.000 1.040 53 V CB -0.597 31.158 31.823 -0.114 0.000 0.671 53 V HN 0.328 nan 8.190 nan 0.000 0.455 54 A N 0.134 122.979 122.820 0.041 0.000 1.892 54 A HA -0.229 4.091 4.320 0.000 0.000 0.218 54 A C 2.238 179.814 177.584 -0.013 0.000 1.188 54 A CA 2.084 54.160 52.037 0.065 0.000 0.631 54 A CB -0.642 18.416 19.000 0.097 0.000 0.822 54 A HN 0.492 nan 8.150 nan 0.000 0.447 55 L N -1.146 120.056 121.223 -0.036 0.000 2.012 55 L HA -0.248 4.092 4.340 0.000 0.000 0.210 55 L C 3.016 179.808 176.870 -0.130 0.000 1.073 55 L CA 1.640 56.446 54.840 -0.056 0.000 0.748 55 L CB -0.565 41.473 42.059 -0.035 0.000 0.891 55 L HN 0.455 nan 8.230 nan 0.000 0.431 56 Q N -0.455 119.203 119.800 -0.236 0.000 2.079 56 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 56 Q C 2.372 178.174 176.000 -0.330 0.000 0.974 56 Q CA 1.585 57.127 55.803 -0.434 0.000 0.840 56 Q CB -0.214 27.931 28.738 -0.988 0.000 0.898 56 Q HN 0.535 nan 8.270 nan 0.000 0.430 57 A N 1.461 124.120 122.820 -0.269 0.000 1.884 57 A HA -0.250 4.070 4.320 0.000 0.000 0.219 57 A C 2.000 179.423 177.584 -0.268 0.000 1.197 57 A CA 1.738 53.605 52.037 -0.283 0.000 0.637 57 A CB -0.515 18.388 19.000 -0.161 0.000 0.827 57 A HN 0.278 nan 8.150 nan 0.000 0.450 58 E N -0.441 119.707 120.200 -0.086 0.000 2.058 58 E HA -0.208 4.142 4.350 0.000 0.000 0.194 58 E C 2.065 178.621 176.600 -0.075 0.000 0.997 58 E CA 1.429 57.825 56.400 -0.006 0.000 0.801 58 E CB -0.353 29.368 29.700 0.035 0.000 0.746 58 E HN 0.700 nan 8.360 nan 0.000 0.450 59 K N 0.521 120.854 120.400 -0.113 0.000 2.074 59 K HA -0.130 4.190 4.320 0.000 0.000 0.209 59 K C 2.066 178.589 176.600 -0.128 0.000 1.048 59 K CA 1.086 57.303 56.287 -0.117 0.000 0.926 59 K CB -0.066 32.344 32.500 -0.149 0.000 0.713 59 K HN 0.108 nan 8.250 nan 0.000 0.444 60 L N -0.142 120.978 121.223 -0.172 0.000 2.567 60 L HA 0.024 4.364 4.340 0.000 0.000 0.225 60 L C 0.123 176.903 176.870 -0.149 0.000 1.119 60 L CA 0.094 54.839 54.840 -0.158 0.000 0.871 60 L CB -0.103 41.851 42.059 -0.176 0.000 1.036 60 L HN 0.263 nan 8.230 nan 0.000 0.459 61 D N 0.165 120.455 120.400 -0.182 0.000 2.751 61 D HA -0.267 4.373 4.640 0.000 0.000 0.233 61 D C -0.073 176.074 176.300 -0.254 0.000 1.149 61 D CA 0.888 54.774 54.000 -0.190 0.000 0.682 61 D CB -0.860 39.909 40.800 -0.051 0.000 1.068 61 D HN 0.437 nan 8.370 nan 0.000 0.429 62 H N -0.586 118.142 119.070 -0.571 0.000 2.689 62 H HA 0.579 5.135 4.556 -0.000 0.000 0.346 62 H C -0.947 174.004 175.328 -0.627 0.000 1.037 62 H CA -0.602 55.171 56.048 -0.458 0.000 1.234 62 H CB 0.809 30.413 29.762 -0.264 0.000 1.572 62 H HN 0.171 nan 8.280 nan 0.000 0.524 63 H N 3.950 122.763 119.070 -0.428 0.000 2.622 63 H HA 0.428 4.984 4.556 -0.000 0.000 0.363 63 H C -2.272 172.759 175.328 -0.495 0.000 1.151 63 H CA -2.010 53.795 56.048 -0.405 0.000 1.184 63 H CB 1.252 30.878 29.762 -0.227 0.000 1.643 63 H HN 0.518 nan 8.280 nan 0.000 0.531 64 P HA 0.169 nan 4.420 nan 0.000 0.282 64 P C -0.706 176.372 177.300 -0.371 0.000 1.249 64 P CA -0.705 62.087 63.100 -0.512 0.000 0.806 64 P CB 1.150 32.326 31.700 -0.874 0.000 0.984 65 E N 1.969 122.110 120.200 -0.099 0.000 2.152 65 E HA 0.277 4.627 4.350 0.000 0.000 0.285 65 E C -0.791 175.970 176.600 0.268 0.000 1.043 65 E CA -0.339 56.118 56.400 0.096 0.000 0.839 65 E CB 0.400 30.194 29.700 0.158 0.000 1.069 65 E HN 0.399 nan 8.360 nan 0.000 0.399 66 W N 3.518 124.943 121.300 0.209 0.000 3.031 66 W HA 0.605 5.265 4.660 -0.000 0.000 0.337 66 W C -1.668 175.063 176.519 0.354 0.000 1.187 66 W CA -2.052 55.455 57.345 0.269 0.000 1.166 66 W CB -0.041 29.545 29.460 0.210 0.000 1.437 66 W HN 0.311 nan 8.180 nan 0.000 0.551 67 F N 3.435 123.650 119.950 0.443 0.000 2.536 67 F HA 0.443 4.970 4.527 0.000 0.000 0.322 67 F C -0.894 175.029 175.800 0.205 0.000 1.144 67 F CA -0.789 57.371 58.000 0.267 0.000 0.924 67 F CB 1.218 40.367 39.000 0.247 0.000 1.181 67 F HN 0.505 nan 8.300 nan 0.000 0.438 68 N N 5.593 123.986 118.700 -0.512 0.000 2.314 68 N HA 0.569 5.309 4.740 0.000 0.000 0.294 68 N C -2.124 173.058 175.510 -0.547 0.000 1.029 68 N CA -0.412 52.410 53.050 -0.379 0.000 0.845 68 N CB 2.295 40.695 38.487 -0.146 0.000 1.321 68 N HN 0.466 nan 8.380 nan 0.000 0.481 69 V N 5.689 125.427 119.914 -0.295 0.000 2.454 69 V HA 0.244 4.364 4.120 0.000 0.000 0.267 69 V C -0.086 176.091 176.094 0.139 0.000 0.993 69 V CA -0.461 61.762 62.300 -0.128 0.000 0.836 69 V CB -0.582 31.199 31.823 -0.069 0.000 1.055 69 V HN 0.907 nan 8.190 nan 0.000 0.452 70 Y N 4.281 124.575 120.300 -0.011 0.000 2.852 70 Y HA -0.432 4.118 4.550 -0.000 0.000 0.469 70 Y C 1.685 177.750 175.900 0.275 0.000 1.171 70 Y CA 2.417 60.570 58.100 0.088 0.000 2.627 70 Y CB -0.711 37.766 38.460 0.027 0.000 1.196 70 Y HN 0.733 nan 8.280 nan 0.000 0.624 71 N N 2.370 121.002 118.700 -0.113 0.000 2.322 71 N HA 0.134 4.874 4.740 0.000 0.000 0.194 71 N C -0.551 175.060 175.510 0.169 0.000 1.126 71 N CA 0.620 53.613 53.050 -0.095 0.000 0.845 71 N CB 0.230 38.674 38.487 -0.071 0.000 0.976 71 N HN 0.526 nan 8.380 nan 0.000 0.475 72 K N 0.029 120.523 120.400 0.158 0.000 2.316 72 K HA 0.543 4.863 4.320 0.000 0.000 0.251 72 K C -1.293 175.403 176.600 0.159 0.000 0.934 72 K CA -0.741 55.608 56.287 0.103 0.000 0.802 72 K CB 2.909 35.432 32.500 0.039 0.000 1.171 72 K HN -0.161 nan 8.250 nan 0.000 0.426 73 V N 2.142 122.194 119.914 0.229 0.000 2.531 73 V HA 0.289 4.409 4.120 0.000 0.000 0.301 73 V C -0.665 175.690 176.094 0.436 0.000 1.034 73 V CA -0.945 61.558 62.300 0.338 0.000 0.865 73 V CB 1.375 33.489 31.823 0.484 0.000 0.995 73 V HN 0.766 nan 8.190 nan 0.000 0.424 74 H N 5.674 124.980 119.070 0.393 0.000 2.476 74 H HA 0.665 5.221 4.556 0.000 0.000 0.328 74 H C -1.465 174.160 175.328 0.494 0.000 1.073 74 H CA -0.554 55.737 56.048 0.405 0.000 1.229 74 H CB 1.580 31.567 29.762 0.376 0.000 1.432 74 H HN 0.608 nan 8.280 nan 0.000 0.477 75 I N 4.367 124.983 120.570 0.077 0.000 2.498 75 I HA 0.164 4.334 4.170 0.000 0.000 0.290 75 I C -0.304 175.949 176.117 0.225 0.000 1.032 75 I CA -0.634 60.839 61.300 0.288 0.000 1.073 75 I CB 2.337 40.641 38.000 0.506 0.000 1.251 75 I HN 0.476 nan 8.210 nan 0.000 0.426 76 T N 6.755 121.481 114.554 0.287 0.000 2.829 76 T HA 0.685 5.035 4.350 0.000 0.000 0.280 76 T C -0.455 174.384 174.700 0.232 0.000 0.999 76 T CA -0.527 61.765 62.100 0.319 0.000 0.983 76 T CB 1.676 70.695 68.868 0.253 0.000 0.968 76 T HN 0.276 nan 8.240 nan 0.000 0.446 77 L N 2.169 123.536 121.223 0.240 0.000 2.385 77 L HA 0.812 5.152 4.340 0.000 0.000 0.273 77 L C -0.161 176.741 176.870 0.054 0.000 0.990 77 L CA -0.622 54.266 54.840 0.080 0.000 0.821 77 L CB 2.114 44.181 42.059 0.013 0.000 1.279 77 L HN 0.643 nan 8.230 nan 0.000 0.412 78 S N 0.723 116.414 115.700 -0.015 0.000 2.548 78 S HA 0.447 4.917 4.470 0.000 0.000 0.278 78 S C -0.819 173.731 174.600 -0.084 0.000 1.150 78 S CA -0.485 57.688 58.200 -0.044 0.000 0.907 78 S CB 1.709 64.865 63.200 -0.073 0.000 1.108 78 S HN 0.540 nan 8.310 nan 0.000 0.459 79 T N 3.953 118.502 114.554 -0.008 0.000 2.897 79 T HA 0.267 4.617 4.350 0.000 0.000 0.294 79 T C 0.834 175.492 174.700 -0.071 0.000 1.004 79 T CA 0.030 62.161 62.100 0.051 0.000 1.106 79 T CB 0.639 69.494 68.868 -0.022 0.000 0.949 79 T HN 0.709 nan 8.240 nan 0.000 0.520 80 H N 0.985 120.122 119.070 0.112 0.000 2.415 80 H HA 0.042 4.598 4.556 -0.000 0.000 0.297 80 H C 2.127 177.482 175.328 0.045 0.000 1.048 80 H CA 1.058 57.147 56.048 0.069 0.000 1.365 80 H CB 0.404 30.205 29.762 0.065 0.000 1.421 80 H HN 0.701 nan 8.280 nan 0.000 0.533 81 E N 0.152 120.443 120.200 0.151 0.000 2.049 81 E HA -0.194 4.156 4.350 0.000 0.000 0.198 81 E C 1.438 178.071 176.600 0.054 0.000 1.007 81 E CA 1.618 58.068 56.400 0.083 0.000 0.809 81 E CB -0.036 29.692 29.700 0.046 0.000 0.749 81 E HN 0.591 nan 8.360 nan 0.000 0.450 82 C N -0.630 118.691 119.300 0.034 0.000 2.589 82 C HA 0.745 5.205 4.460 0.000 0.000 0.307 82 C C 1.017 176.019 174.990 0.021 0.000 1.328 82 C CA -0.740 58.289 59.018 0.018 0.000 1.742 82 C CB -1.058 26.680 27.740 -0.003 0.000 2.037 82 C HN 0.310 nan 8.230 nan 0.000 0.592 83 A N 0.202 123.044 122.820 0.038 0.000 2.151 83 A HA 0.308 4.628 4.320 0.000 0.000 0.271 83 A C 0.949 178.541 177.584 0.014 0.000 1.348 83 A CA 1.506 53.565 52.037 0.036 0.000 0.763 83 A CB -1.534 17.502 19.000 0.059 0.000 1.117 83 A HN 2.550 nan 8.150 nan 0.000 0.342 84 G N -1.460 107.337 108.800 -0.006 0.000 2.336 84 G HA2 0.512 4.472 3.960 0.000 0.000 0.300 84 G HA3 0.512 4.472 3.960 0.000 0.000 0.300 84 G C -0.602 174.290 174.900 -0.012 0.000 1.375 84 G CA -0.622 44.477 45.100 -0.002 0.000 0.885 84 G HN 1.125 nan 8.290 nan 0.000 0.599 85 L N 1.124 122.344 121.223 -0.006 0.000 2.593 85 L HA 0.392 4.732 4.340 0.000 0.000 0.287 85 L C 1.251 178.098 176.870 -0.039 0.000 1.243 85 L CA 1.166 55.995 54.840 -0.019 0.000 0.890 85 L CB 0.560 42.610 42.059 -0.015 0.000 1.134 85 L HN 0.943 nan 8.230 nan 0.000 0.502 86 S N 0.730 116.392 115.700 -0.063 0.000 2.685 86 S HA 0.317 4.787 4.470 0.000 0.000 0.282 86 S C 0.470 175.003 174.600 -0.112 0.000 1.159 86 S CA -0.876 57.270 58.200 -0.090 0.000 0.833 86 S CB 1.398 64.528 63.200 -0.117 0.000 1.151 86 S HN 0.647 nan 8.310 nan 0.000 0.485 87 E N 0.184 120.315 120.200 -0.115 0.000 2.265 87 E HA -0.118 4.232 4.350 0.000 0.000 0.196 87 E C 1.908 178.419 176.600 -0.148 0.000 0.996 87 E CA 0.663 56.994 56.400 -0.114 0.000 0.832 87 E CB -0.068 29.574 29.700 -0.097 0.000 0.756 87 E HN 0.509 nan 8.360 nan 0.000 0.491 88 R N 0.532 120.895 120.500 -0.228 0.000 2.073 88 R HA -0.156 4.184 4.340 0.000 0.000 0.234 88 R C 1.842 178.029 176.300 -0.188 0.000 1.134 88 R CA 2.041 57.934 56.100 -0.345 0.000 0.952 88 R CB -0.086 29.706 30.300 -0.848 0.000 0.850 88 R HN 0.151 nan 8.270 nan 0.000 0.433 89 D N 0.256 120.592 120.400 -0.107 0.000 2.144 89 D HA -0.144 4.496 4.640 0.000 0.000 0.199 89 D C 1.691 177.923 176.300 -0.114 0.000 0.984 89 D CA 0.930 54.941 54.000 0.019 0.000 0.834 89 D CB -0.060 40.762 40.800 0.036 0.000 0.955 89 D HN 0.133 nan 8.370 nan 0.000 0.465 90 I N 0.939 121.428 120.570 -0.136 0.000 2.179 90 I HA -0.235 3.935 4.170 0.000 0.000 0.242 90 I C 2.170 178.207 176.117 -0.133 0.000 1.088 90 I CA 1.131 62.332 61.300 -0.165 0.000 1.357 90 I CB -0.981 36.946 38.000 -0.123 0.000 1.051 90 I HN 0.159 nan 8.210 nan 0.000 0.409 91 N N 0.944 119.588 118.700 -0.095 0.000 2.018 91 N HA -0.233 4.507 4.740 0.000 0.000 0.196 91 N C 1.976 177.473 175.510 -0.021 0.000 1.043 91 N CA 1.552 54.567 53.050 -0.059 0.000 0.856 91 N CB -0.117 38.323 38.487 -0.078 0.000 1.042 91 N HN 0.132 nan 8.380 nan 0.000 0.423 92 L N 1.434 122.641 121.223 -0.027 0.000 2.079 92 L HA -0.108 4.232 4.340 0.000 0.000 0.210 92 L C 2.278 179.180 176.870 0.052 0.000 1.081 92 L CA 1.734 56.581 54.840 0.011 0.000 0.752 92 L CB -0.784 41.278 42.059 0.005 0.000 0.896 92 L HN 0.154 nan 8.230 nan 0.000 0.433 93 A N -1.554 121.215 122.820 -0.085 0.000 1.930 93 A HA -0.164 4.156 4.320 0.000 0.000 0.217 93 A C 2.333 179.904 177.584 -0.022 0.000 1.175 93 A CA 1.745 53.674 52.037 -0.180 0.000 0.627 93 A CB -0.851 17.713 19.000 -0.726 0.000 0.815 93 A HN 0.553 nan 8.150 nan 0.000 0.443 94 S N -0.608 115.077 115.700 -0.025 0.000 2.374 94 S HA -0.208 4.262 4.470 0.000 0.000 0.227 94 S C 1.698 176.369 174.600 0.117 0.000 1.037 94 S CA 1.589 59.812 58.200 0.038 0.000 1.024 94 S CB -0.633 62.583 63.200 0.028 0.000 0.861 94 S HN 0.623 nan 8.310 nan 0.000 0.456 95 F N 2.103 122.061 119.950 0.013 0.000 2.102 95 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 95 F C 1.959 177.809 175.800 0.084 0.000 1.105 95 F CA 1.098 59.116 58.000 0.029 0.000 1.239 95 F CB -0.380 38.614 39.000 -0.011 0.000 0.991 95 F HN 0.072 nan 8.300 nan 0.000 0.474 96 I N 0.126 120.853 120.570 0.261 0.000 2.264 96 I HA -0.275 3.895 4.170 0.000 0.000 0.248 96 I C 2.377 178.652 176.117 0.263 0.000 1.111 96 I CA 1.090 62.544 61.300 0.256 0.000 1.382 96 I CB -0.473 37.758 38.000 0.384 0.000 1.060 96 I HN 0.170 nan 8.210 nan 0.000 0.418 97 E N 0.736 121.101 120.200 0.275 0.000 2.023 97 E HA -0.257 4.093 4.350 0.000 0.000 0.196 97 E C 2.183 178.870 176.600 0.146 0.000 1.003 97 E CA 1.489 58.065 56.400 0.293 0.000 0.809 97 E CB -0.444 29.418 29.700 0.269 0.000 0.755 97 E HN 0.583 nan 8.360 nan 0.000 0.449 98 Q N 0.186 119.994 119.800 0.014 0.000 2.112 98 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 98 Q C 2.355 178.296 176.000 -0.099 0.000 0.987 98 Q CA 1.633 57.397 55.803 -0.065 0.000 0.858 98 Q CB -0.216 28.429 28.738 -0.154 0.000 0.905 98 Q HN 0.100 nan 8.270 nan 0.000 0.420 99 V N 0.910 120.707 119.914 -0.195 0.000 2.270 99 V HA -0.240 3.880 4.120 0.000 0.000 0.245 99 V C 2.304 178.476 176.094 0.130 0.000 1.043 99 V CA 1.663 63.889 62.300 -0.123 0.000 1.014 99 V CB -1.045 30.632 31.823 -0.243 0.000 0.645 99 V HN 0.429 nan 8.190 nan 0.000 0.447 100 A N -0.320 122.652 122.820 0.254 0.000 2.032 100 A HA -0.186 4.134 4.320 0.000 0.000 0.221 100 A C 2.347 180.042 177.584 0.186 0.000 1.165 100 A CA 2.248 54.429 52.037 0.240 0.000 0.645 100 A CB -0.639 18.495 19.000 0.223 0.000 0.807 100 A HN 0.345 nan 8.150 nan 0.000 0.453 101 V N 0.789 120.782 119.914 0.132 0.000 2.221 101 V HA -0.148 3.972 4.120 0.000 0.000 0.240 101 V C 1.789 177.929 176.094 0.077 0.000 1.041 101 V CA 1.789 64.142 62.300 0.089 0.000 0.991 101 V CB -0.958 30.902 31.823 0.061 0.000 0.634 101 V HN 0.708 nan 8.190 nan 0.000 0.450 102 S N 0.108 115.839 115.700 0.051 0.000 3.638 102 S HA 0.116 4.586 4.470 0.000 0.000 0.225 102 S C 0.179 174.814 174.600 0.059 0.000 1.069 102 S CA 0.842 59.066 58.200 0.039 0.000 1.170 102 S CB -0.104 63.104 63.200 0.013 0.000 1.603 102 S HN 0.588 nan 8.310 nan 0.000 0.518 103 M N 0.460 120.110 119.600 0.083 0.000 1.612 103 M HA 0.019 4.499 4.480 0.000 0.000 0.337 103 M C -0.101 176.283 176.300 0.141 0.000 0.826 103 M CA 0.895 56.260 55.300 0.108 0.000 1.128 103 M CB -0.416 32.271 32.600 0.145 0.000 2.258 103 M HN 0.535 nan 8.290 nan 0.000 0.857 104 T N 0.000 114.633 114.554 0.132 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.163 62.100 0.105 0.000 1.349 104 T CB 0.000 68.908 68.868 0.067 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658