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 1lxd_1_A DATA FIRST_RESID 14 DATA SEQUENCE GDCCIIRVSL DVDNGNMYKS ILVTSQDKAP TVIRKAMDKH NLDEDEPEDY DATA SEQUENCE ELLQIISEDH KLKIPENANV FYAMNSAANY DFILKKR 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.833 174.900 -0.111 0.000 0.946 14 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 15 D N 1.041 121.342 120.400 -0.165 0.000 2.382 15 D HA 0.180 nan 4.640 nan 0.000 0.245 15 D C -0.287 175.805 176.300 -0.348 0.000 1.120 15 D CA 0.047 53.914 54.000 -0.222 0.000 0.890 15 D CB 1.252 41.883 40.800 -0.282 0.000 1.201 15 D HN 0.048 8.325 8.370 -0.155 0.000 0.433 16 C N -3.186 116.003 119.300 -0.184 0.000 3.291 16 C HA 0.863 nan 4.460 nan 0.000 0.316 16 C C -1.103 173.944 174.990 0.095 0.000 1.391 16 C CA -2.586 56.361 59.018 -0.120 0.000 1.394 16 C CB 3.390 31.067 27.740 -0.104 0.000 1.744 16 C HN -0.020 8.171 8.230 -0.065 0.000 0.461 17 C N -0.623 118.727 119.300 0.084 0.000 2.888 17 C HA 0.517 nan 4.460 nan 0.000 0.308 17 C C -1.838 173.070 174.990 -0.136 0.000 1.213 17 C CA -1.849 57.134 59.018 -0.059 0.000 1.461 17 C CB 3.337 30.993 27.740 -0.141 0.000 1.934 17 C HN 0.795 9.072 8.230 0.078 0.000 0.474 18 I N 2.277 122.711 120.570 -0.227 0.000 2.304 18 I HA 0.673 nan 4.170 nan 0.000 0.291 18 I C -0.430 175.569 176.117 -0.198 0.000 1.018 18 I CA -0.509 60.685 61.300 -0.177 0.000 1.260 18 I CB 0.032 37.955 38.000 -0.129 0.000 1.390 18 I HN 0.088 8.138 8.210 -0.267 0.000 0.475 19 I N 2.942 123.464 120.570 -0.080 0.000 2.750 19 I HA 0.617 nan 4.170 nan 0.000 0.308 19 I C -1.572 174.596 176.117 0.085 0.000 1.016 19 I CA -2.723 58.623 61.300 0.077 0.000 1.098 19 I CB 3.344 41.382 38.000 0.063 0.000 1.279 19 I HN 0.507 8.664 8.210 -0.088 0.000 0.454 20 R N 2.225 122.830 120.500 0.175 0.000 2.229 20 R HA 0.479 nan 4.340 nan 0.000 0.328 20 R C -1.156 175.382 176.300 0.397 0.000 1.009 20 R CA -0.603 55.593 56.100 0.160 0.000 0.864 20 R CB 0.373 30.587 30.300 -0.143 0.000 1.085 20 R HN 0.456 8.893 8.270 0.277 0.000 0.453 21 V N 0.977 121.124 119.914 0.389 0.000 2.378 21 V HA 0.782 nan 4.120 nan 0.000 0.288 21 V C -1.338 174.994 176.094 0.396 0.000 1.016 21 V CA -2.923 59.624 62.300 0.411 0.000 0.840 21 V CB 0.424 32.366 31.823 0.199 0.000 0.994 21 V HN 0.596 8.831 8.190 0.249 0.104 0.431 22 S N 5.047 120.853 115.700 0.177 0.000 2.687 22 S HA 0.544 nan 4.470 nan 0.000 0.283 22 S C -1.051 173.467 174.600 -0.136 0.000 1.170 22 S CA -2.298 55.826 58.200 -0.127 0.000 1.008 22 S CB 1.971 64.764 63.200 -0.678 0.000 1.026 22 S HN 0.369 8.839 8.310 0.267 0.000 0.541 23 L N 1.033 122.072 121.223 -0.307 0.000 2.473 23 L HA 0.055 nan 4.340 nan 0.000 0.268 23 L C -0.069 176.732 176.870 -0.115 0.000 1.215 23 L CA 0.040 54.735 54.840 -0.241 0.000 0.823 23 L CB 0.221 42.100 42.059 -0.298 0.000 1.099 23 L HN 0.435 8.466 8.230 -0.332 0.000 0.483 24 D N 1.859 122.237 120.400 -0.037 0.000 2.348 24 D HA -0.074 nan 4.640 nan 0.000 0.259 24 D C -0.709 175.570 176.300 -0.034 0.000 1.296 24 D CA 1.020 55.008 54.000 -0.019 0.000 0.931 24 D CB 0.187 40.997 40.800 0.017 0.000 1.067 24 D HN -0.171 8.204 8.370 0.007 0.000 0.503 25 V N 5.057 124.942 119.914 -0.049 0.000 2.760 25 V HA 0.199 nan 4.120 nan 0.000 0.309 25 V C 0.212 176.285 176.094 -0.036 0.000 1.077 25 V CA -1.542 60.730 62.300 -0.047 0.000 0.910 25 V CB 3.600 35.382 31.823 -0.067 0.000 1.008 25 V HN -0.172 7.984 8.190 -0.056 0.000 0.424 26 D N 3.846 124.232 120.400 -0.024 0.000 2.244 26 D HA -0.295 nan 4.640 nan 0.000 0.197 26 D C -0.066 176.226 176.300 -0.013 0.000 1.006 26 D CA 2.004 55.995 54.000 -0.016 0.000 0.888 26 D CB 0.182 40.975 40.800 -0.012 0.000 0.912 26 D HN 0.117 8.473 8.370 -0.024 0.000 0.452 27 N N -0.236 118.454 118.700 -0.016 0.000 2.558 27 N HA 0.062 nan 4.740 nan 0.000 0.285 27 N C 0.046 175.545 175.510 -0.019 0.000 1.112 27 N CA -0.144 52.899 53.050 -0.011 0.000 0.857 27 N CB 0.379 38.864 38.487 -0.003 0.000 1.376 27 N HN -0.587 7.761 8.380 -0.022 0.019 0.526 28 G N 7.529 116.316 108.800 -0.021 0.000 2.952 28 G HA2 -0.555 nan 3.960 nan 0.000 0.346 28 G HA3 -0.555 nan 3.960 nan 0.000 0.346 28 G C 0.604 175.434 174.900 -0.116 0.000 1.191 28 G CA 1.380 46.460 45.100 -0.033 0.000 0.961 28 G HN 0.457 8.739 8.290 -0.013 0.000 0.588 29 N N 1.952 120.604 118.700 -0.081 0.000 1.320 29 N HA -0.471 nan 4.740 nan 0.000 0.139 29 N C -0.537 174.859 175.510 -0.190 0.000 0.550 29 N CA 1.821 54.815 53.050 -0.094 0.000 1.036 29 N CB -1.072 37.389 38.487 -0.044 0.000 1.344 29 N HN -0.003 8.363 8.380 -0.024 0.000 0.468 30 M N 3.338 122.829 119.600 -0.181 0.000 2.152 30 M HA 0.191 nan 4.480 nan 0.000 0.354 30 M C -1.574 174.720 176.300 -0.011 0.000 1.173 30 M CA -1.411 53.854 55.300 -0.059 0.000 1.110 30 M CB -0.194 32.422 32.600 0.027 0.000 1.366 30 M HN -0.217 7.971 8.290 -0.169 0.000 0.415 31 Y N 6.124 126.487 120.300 0.106 0.000 2.402 31 Y HA -0.011 nan 4.550 nan 0.000 0.333 31 Y C -0.099 175.831 175.900 0.050 0.000 1.076 31 Y CA 0.205 58.369 58.100 0.106 0.000 1.299 31 Y CB 0.203 38.715 38.460 0.087 0.000 1.197 31 Y HN -0.154 8.240 8.280 0.191 0.000 0.517 32 K N 4.714 125.213 120.400 0.166 0.000 2.274 32 K HA 0.310 nan 4.320 nan 0.000 0.262 32 K C -0.693 175.922 176.600 0.025 0.000 0.961 32 K CA -2.397 53.882 56.287 -0.013 0.000 0.833 32 K CB 1.961 34.283 32.500 -0.298 0.000 1.102 32 K HN 0.294 8.574 8.250 0.245 0.116 0.436 33 S N 3.984 119.689 115.700 0.009 0.000 2.564 33 S HA 0.469 nan 4.470 nan 0.000 0.278 33 S C -0.894 173.685 174.600 -0.035 0.000 1.333 33 S CA -0.013 58.186 58.200 -0.002 0.000 1.048 33 S CB 0.425 63.617 63.200 -0.013 0.000 0.900 33 S HN 0.597 8.906 8.310 -0.001 0.000 0.505 34 I N 0.595 121.139 120.570 -0.044 0.000 2.894 34 I HA 0.446 nan 4.170 nan 0.000 0.302 34 I C -2.307 173.766 176.117 -0.074 0.000 1.188 34 I CA -1.853 59.408 61.300 -0.065 0.000 1.014 34 I CB 3.482 41.436 38.000 -0.077 0.000 1.242 34 I HN 0.669 8.859 8.210 -0.034 0.000 0.430 35 L N 4.080 125.261 121.223 -0.070 0.000 2.260 35 L HA 0.499 nan 4.340 nan 0.000 0.289 35 L C -1.835 174.993 176.870 -0.070 0.000 1.057 35 L CA -0.364 54.433 54.840 -0.071 0.000 0.811 35 L CB 0.715 42.736 42.059 -0.064 0.000 1.184 35 L HN 0.110 8.302 8.230 -0.065 0.000 0.429 36 V N 7.695 127.570 119.914 -0.064 0.000 2.333 36 V HA 0.325 nan 4.120 nan 0.000 0.274 36 V C -0.435 175.625 176.094 -0.057 0.000 1.028 36 V CA -1.492 60.783 62.300 -0.042 0.000 0.851 36 V CB -0.112 31.709 31.823 -0.003 0.000 1.000 36 V HN 0.737 8.887 8.190 -0.066 0.000 0.456 37 T N 4.636 119.131 114.554 -0.099 0.000 2.788 37 T HA 0.280 nan 4.350 nan 0.000 0.287 37 T C 1.882 176.366 174.700 -0.360 0.000 1.007 37 T CA -0.629 61.351 62.100 -0.200 0.000 1.005 37 T CB 1.141 69.917 68.868 -0.153 0.000 1.012 37 T HN 0.264 8.792 8.240 -0.076 -0.333 0.530 38 S N 1.819 117.121 115.700 -0.664 0.000 2.465 38 S HA -0.285 nan 4.470 nan 0.000 0.241 38 S C 0.789 175.280 174.600 -0.182 0.000 1.000 38 S CA 3.050 60.797 58.200 -0.756 0.000 0.964 38 S CB -0.076 62.749 63.200 -0.626 0.000 0.763 38 S HN 0.440 8.368 8.310 -0.635 0.000 0.512 39 Q N -2.481 117.251 119.800 -0.113 0.000 2.396 39 Q HA 0.047 nan 4.340 nan 0.000 0.209 39 Q C -0.300 175.710 176.000 0.016 0.000 0.906 39 Q CA 0.279 56.073 55.803 -0.014 0.000 0.927 39 Q CB 1.066 29.785 28.738 -0.031 0.000 1.069 39 Q HN -0.654 7.473 8.270 -0.162 0.046 0.523 40 D N 1.781 122.182 120.400 0.001 0.000 2.382 40 D HA -0.110 nan 4.640 nan 0.000 0.259 40 D C -0.718 175.614 176.300 0.053 0.000 1.224 40 D CA 0.850 54.859 54.000 0.016 0.000 0.894 40 D CB 0.002 40.798 40.800 -0.006 0.000 1.127 40 D HN -0.559 7.681 8.370 -0.038 0.108 0.487 41 K N 2.941 123.367 120.400 0.044 0.000 2.126 41 K HA 0.272 nan 4.320 nan 0.000 0.257 41 K C 0.755 177.377 176.600 0.037 0.000 1.007 41 K CA -0.691 55.628 56.287 0.053 0.000 0.928 41 K CB 0.904 33.434 32.500 0.049 0.000 1.013 41 K HN -0.167 8.102 8.250 0.032 0.000 0.473 42 A N 2.163 125.010 122.820 0.046 0.000 1.927 42 A HA -0.208 nan 4.320 nan 0.000 0.220 42 A C -0.458 177.143 177.584 0.028 0.000 1.185 42 A CA 4.831 56.891 52.037 0.039 0.000 0.639 42 A CB -2.394 16.641 19.000 0.059 0.000 0.820 42 A HN 0.469 8.655 8.150 0.060 0.000 0.451 43 P HA -0.119 nan 4.420 nan 0.000 0.219 43 P C 1.736 179.042 177.300 0.010 0.000 1.150 43 P CA 2.866 65.982 63.100 0.027 0.000 0.814 43 P CB -0.327 31.392 31.700 0.031 0.000 0.787 44 T N 1.593 116.149 114.554 0.004 0.000 2.812 44 T HA -0.154 nan 4.350 nan 0.000 0.264 44 T C 2.067 176.752 174.700 -0.024 0.000 1.042 44 T CA 4.893 66.988 62.100 -0.009 0.000 1.140 44 T CB -0.326 68.537 68.868 -0.008 0.000 0.870 44 T HN -0.575 7.671 8.240 0.010 0.000 0.445 45 V N 2.012 121.908 119.914 -0.031 0.000 2.548 45 V HA -0.302 nan 4.120 nan 0.000 0.249 45 V C 1.714 177.770 176.094 -0.064 0.000 1.055 45 V CA 4.408 66.671 62.300 -0.061 0.000 1.065 45 V CB -1.106 30.665 31.823 -0.086 0.000 0.681 45 V HN -0.453 7.726 8.190 -0.019 0.000 0.462 46 I N -0.830 119.715 120.570 -0.042 0.000 2.252 46 I HA -0.563 nan 4.170 nan 0.000 0.245 46 I C 1.561 177.636 176.117 -0.070 0.000 1.102 46 I CA 4.285 65.553 61.300 -0.053 0.000 1.385 46 I CB -0.469 37.527 38.000 -0.007 0.000 1.064 46 I HN 0.049 8.245 8.210 -0.024 0.000 0.414 47 R N -0.008 120.468 120.500 -0.040 0.000 2.096 47 R HA -0.475 nan 4.340 nan 0.000 0.240 47 R C 2.190 178.463 176.300 -0.045 0.000 1.139 47 R CA 4.292 60.370 56.100 -0.037 0.000 0.952 47 R CB -0.236 30.054 30.300 -0.017 0.000 0.854 47 R HN -0.132 8.017 8.270 -0.022 0.108 0.436 48 K N -1.313 119.059 120.400 -0.047 0.000 2.032 48 K HA -0.349 nan 4.320 nan 0.000 0.209 48 K C 2.201 178.766 176.600 -0.059 0.000 1.048 48 K CA 3.137 59.392 56.287 -0.053 0.000 0.927 48 K CB -0.464 32.001 32.500 -0.058 0.000 0.712 48 K HN -0.172 8.052 8.250 -0.043 0.000 0.441 49 A N -1.192 121.592 122.820 -0.060 0.000 1.969 49 A HA -0.191 nan 4.320 nan 0.000 0.218 49 A C 2.346 179.938 177.584 0.012 0.000 1.169 49 A CA 2.961 54.980 52.037 -0.030 0.000 0.635 49 A CB -0.782 18.205 19.000 -0.022 0.000 0.810 49 A HN -0.181 7.929 8.150 -0.066 0.000 0.445 50 M N -1.255 118.304 119.600 -0.068 0.000 2.132 50 M HA -0.462 nan 4.480 nan 0.000 0.263 50 M C 2.244 178.530 176.300 -0.025 0.000 1.065 50 M CA 4.365 59.615 55.300 -0.083 0.000 1.122 50 M CB -0.161 32.351 32.600 -0.147 0.000 1.365 50 M HN 0.242 8.474 8.290 -0.097 0.000 0.411 51 D N 0.873 121.252 120.400 -0.036 0.000 2.104 51 D HA -0.292 nan 4.640 nan 0.000 0.194 51 D C 2.822 179.092 176.300 -0.051 0.000 0.994 51 D CA 3.531 57.511 54.000 -0.033 0.000 0.830 51 D CB -0.573 40.205 40.800 -0.036 0.000 0.959 51 D HN 0.153 8.496 8.370 -0.045 0.000 0.452 52 K N -2.285 118.059 120.400 -0.093 0.000 2.362 52 K HA -0.221 nan 4.320 nan 0.000 0.202 52 K C 1.023 177.455 176.600 -0.280 0.000 1.045 52 K CA 1.623 57.797 56.287 -0.188 0.000 0.936 52 K CB -0.477 31.872 32.500 -0.251 0.000 0.747 52 K HN -0.213 7.987 8.250 -0.083 0.000 0.467 53 H N -4.123 114.922 119.070 -0.041 0.000 2.785 53 H HA 0.168 nan 4.556 nan 0.000 0.268 53 H C -1.075 174.236 175.328 -0.030 0.000 1.153 53 H CA -1.033 54.993 56.048 -0.037 0.000 1.111 53 H CB 0.894 30.622 29.762 -0.056 0.000 1.633 53 H HN -0.784 7.307 8.280 0.001 0.189 0.576 54 N N -0.270 118.462 118.700 0.053 0.000 2.705 54 N HA -0.313 nan 4.740 nan 0.000 0.255 54 N C -0.367 175.166 175.510 0.038 0.000 1.008 54 N CA 0.938 54.008 53.050 0.033 0.000 0.742 54 N CB -1.084 37.417 38.487 0.024 0.000 0.906 54 N HN -0.262 8.038 8.380 0.018 0.090 0.541 55 L N 0.133 121.374 121.223 0.031 0.000 2.480 55 L HA 0.100 nan 4.340 nan 0.000 0.243 55 L C -0.430 176.461 176.870 0.036 0.000 1.315 55 L CA -0.222 54.636 54.840 0.030 0.000 1.231 55 L CB -1.225 40.827 42.059 -0.012 0.000 1.444 55 L HN 0.047 8.183 8.230 0.022 0.107 0.409 56 D N 1.403 121.824 120.400 0.035 0.000 2.371 56 D HA -0.023 nan 4.640 nan 0.000 0.221 56 D C 0.566 176.894 176.300 0.047 0.000 0.986 56 D CA 1.476 55.498 54.000 0.035 0.000 0.899 56 D CB -0.035 40.780 40.800 0.025 0.000 0.902 56 D HN -0.063 8.226 8.370 0.030 0.100 0.530 57 E N 1.017 121.252 120.200 0.059 0.000 2.515 57 E HA 0.081 nan 4.350 nan 0.000 0.315 57 E C -1.698 174.990 176.600 0.145 0.000 1.523 57 E CA -0.818 55.630 56.400 0.081 0.000 1.704 57 E CB -1.439 28.306 29.700 0.074 0.000 1.395 57 E HN -0.409 7.947 8.360 0.054 0.035 0.490 58 D N -0.387 120.086 120.400 0.122 0.000 10.981 58 D HA -0.406 nan 4.640 nan 0.000 0.357 58 D C -0.727 175.715 176.300 0.238 0.000 3.119 58 D CA 1.264 55.349 54.000 0.141 0.000 2.642 58 D CB 0.189 41.038 40.800 0.082 0.000 1.160 58 D HN -0.784 7.490 8.370 0.084 0.147 0.934 59 E N 0.172 120.459 120.200 0.146 0.000 3.699 59 E HA -0.321 nan 4.350 nan 0.000 0.324 59 E C -0.267 176.466 176.600 0.222 0.000 0.801 59 E CA 0.863 57.346 56.400 0.138 0.000 1.045 59 E CB 0.165 29.913 29.700 0.080 0.000 1.006 59 E HN 0.361 8.780 8.360 0.099 0.000 0.519 60 P HA -0.227 nan 4.420 nan 0.000 0.219 60 P C 0.822 178.217 177.300 0.160 0.000 1.146 60 P CA 2.519 65.716 63.100 0.162 0.000 0.808 60 P CB -0.128 31.619 31.700 0.078 0.000 0.779 61 E N -2.432 117.831 120.200 0.104 0.000 2.204 61 E HA -0.247 nan 4.350 nan 0.000 0.195 61 E C 0.681 177.305 176.600 0.040 0.000 0.990 61 E CA 2.280 58.719 56.400 0.066 0.000 0.821 61 E CB -1.512 28.212 29.700 0.040 0.000 0.750 61 E HN 0.565 8.955 8.360 0.091 0.024 0.477 62 D N -1.422 118.990 120.400 0.020 0.000 2.371 62 D HA -0.082 nan 4.640 nan 0.000 0.221 62 D C -1.505 174.595 176.300 -0.334 0.000 0.986 62 D CA 1.574 55.470 54.000 -0.173 0.000 0.899 62 D CB 0.142 40.747 40.800 -0.325 0.000 0.902 62 D HN -0.256 8.037 8.370 0.082 0.126 0.530 63 Y N -2.978 117.329 120.300 0.012 0.000 2.350 63 Y HA 0.119 nan 4.550 nan 0.000 0.338 63 Y C -1.270 174.644 175.900 0.023 0.000 0.961 63 Y CA -1.111 56.998 58.100 0.015 0.000 1.100 63 Y CB 3.068 41.538 38.460 0.015 0.000 1.179 63 Y HN -0.769 7.541 8.280 0.189 0.084 0.454 64 E N 2.571 122.875 120.200 0.173 0.000 2.250 64 E HA 0.378 nan 4.350 nan 0.000 0.269 64 E C -2.178 174.514 176.600 0.154 0.000 1.018 64 E CA -2.125 54.356 56.400 0.136 0.000 0.873 64 E CB 2.633 32.386 29.700 0.089 0.000 1.134 64 E HN 0.800 9.254 8.360 0.156 0.000 0.403 65 L N 1.425 122.731 121.223 0.139 0.000 2.313 65 L HA 0.622 nan 4.340 nan 0.000 0.283 65 L C -2.120 174.867 176.870 0.196 0.000 1.013 65 L CA -0.908 54.035 54.840 0.171 0.000 0.816 65 L CB 1.951 44.098 42.059 0.147 0.000 1.236 65 L HN 0.522 8.826 8.230 0.123 0.000 0.419 66 L N 4.624 125.971 121.223 0.207 0.000 2.365 66 L HA 0.648 nan 4.340 nan 0.000 0.273 66 L C -1.631 175.264 176.870 0.042 0.000 1.000 66 L CA -2.225 52.687 54.840 0.119 0.000 0.819 66 L CB 1.383 43.463 42.059 0.035 0.000 1.284 66 L HN 0.696 9.056 8.230 0.218 0.000 0.418 67 Q N 3.045 122.730 119.800 -0.193 0.000 2.296 67 Q HA 0.203 nan 4.340 nan 0.000 0.262 67 Q C -0.101 175.655 176.000 -0.406 0.000 0.981 67 Q CA -0.857 54.577 55.803 -0.616 0.000 0.905 67 Q CB 1.379 29.637 28.738 -0.799 0.000 1.186 67 Q HN 0.414 8.617 8.270 -0.111 0.000 0.399 68 I N 8.732 129.098 120.570 -0.340 0.000 2.453 68 I HA -0.253 nan 4.170 nan 0.000 0.300 68 I C -0.020 175.947 176.117 -0.249 0.000 1.159 68 I CA 1.560 62.729 61.300 -0.219 0.000 1.379 68 I CB -1.406 36.550 38.000 -0.072 0.000 1.460 68 I HN 0.684 8.571 8.210 -0.356 0.109 0.601 69 I N 7.976 128.383 120.570 -0.271 0.000 2.252 69 I HA -0.250 nan 4.170 nan 0.000 0.245 69 I C 0.183 176.244 176.117 -0.094 0.000 1.102 69 I CA 0.882 62.063 61.300 -0.199 0.000 1.385 69 I CB -0.643 37.218 38.000 -0.232 0.000 1.064 69 I HN 0.174 8.189 8.210 -0.324 0.000 0.414 70 S N -3.910 111.755 115.700 -0.057 0.000 2.656 70 S HA 0.094 nan 4.470 nan 0.000 0.265 70 S C 0.148 174.748 174.600 -0.001 0.000 1.132 70 S CA -0.497 57.692 58.200 -0.019 0.000 0.819 70 S CB 1.051 64.254 63.200 0.006 0.000 1.119 70 S HN -0.643 7.621 8.310 -0.077 0.000 0.476 71 E N 0.203 120.408 120.200 0.008 0.000 2.130 71 E HA -0.284 nan 4.350 nan 0.000 0.196 71 E C -0.154 176.460 176.600 0.024 0.000 0.998 71 E CA 2.716 59.125 56.400 0.014 0.000 0.806 71 E CB -0.256 29.452 29.700 0.013 0.000 0.738 71 E HN 0.596 8.959 8.360 0.005 0.000 0.459 72 D N -4.172 116.249 120.400 0.036 0.000 2.349 72 D HA 0.108 nan 4.640 nan 0.000 0.214 72 D C -0.769 175.596 176.300 0.108 0.000 1.063 72 D CA 0.282 54.311 54.000 0.049 0.000 0.847 72 D CB 0.623 41.440 40.800 0.029 0.000 0.933 72 D HN -0.091 8.289 8.370 0.031 0.008 0.513 73 H N 0.009 119.064 119.070 -0.024 0.000 3.096 73 H HA 0.204 nan 4.556 nan 0.000 0.335 73 H C -2.281 173.023 175.328 -0.039 0.000 0.990 73 H CA -0.543 55.487 56.048 -0.030 0.000 1.393 73 H CB 2.194 31.936 29.762 -0.035 0.000 1.742 73 H HN -0.473 7.685 8.280 0.088 0.175 0.501 74 K N 6.324 126.634 120.400 -0.150 0.000 2.235 74 K HA 0.265 nan 4.320 nan 0.000 0.266 74 K C -1.363 175.025 176.600 -0.352 0.000 0.980 74 K CA -1.463 54.677 56.287 -0.246 0.000 0.849 74 K CB 1.601 34.058 32.500 -0.072 0.000 1.098 74 K HN 0.264 8.560 8.250 0.077 0.000 0.445 75 L N 6.139 127.105 121.223 -0.427 0.000 2.260 75 L HA 0.130 nan 4.340 nan 0.000 0.289 75 L C -1.357 175.472 176.870 -0.067 0.000 1.057 75 L CA -0.853 53.835 54.840 -0.253 0.000 0.811 75 L CB 1.361 43.255 42.059 -0.275 0.000 1.184 75 L HN 0.695 8.565 8.230 -0.412 0.112 0.429 76 K N 6.447 126.854 120.400 0.011 0.000 2.349 76 K HA 0.021 nan 4.320 nan 0.000 0.289 76 K C -0.541 176.101 176.600 0.070 0.000 1.064 76 K CA -0.022 56.294 56.287 0.049 0.000 0.947 76 K CB 0.287 32.820 32.500 0.055 0.000 1.007 76 K HN 0.354 8.624 8.250 0.035 0.000 0.478 77 I N 7.845 128.474 120.570 0.099 0.000 2.421 77 I HA 0.076 nan 4.170 nan 0.000 0.291 77 I C -0.876 175.295 176.117 0.090 0.000 1.089 77 I CA -3.946 57.423 61.300 0.114 0.000 1.354 77 I CB -1.461 36.632 38.000 0.155 0.000 1.413 77 I HN 0.130 8.409 8.210 0.114 0.000 0.513 78 P HA -0.001 nan 4.420 nan 0.000 0.268 78 P C 0.593 177.932 177.300 0.064 0.000 1.208 78 P CA -0.517 62.622 63.100 0.066 0.000 0.777 78 P CB 0.590 32.326 31.700 0.060 0.000 0.875 79 E N 1.838 122.071 120.200 0.055 0.000 2.130 79 E HA -0.245 nan 4.350 nan 0.000 0.196 79 E C 0.922 177.553 176.600 0.052 0.000 0.998 79 E CA 2.660 59.092 56.400 0.053 0.000 0.806 79 E CB -0.286 29.440 29.700 0.043 0.000 0.738 79 E HN 0.485 8.875 8.360 0.050 0.000 0.459 80 N N -4.216 114.513 118.700 0.050 0.000 2.238 80 N HA 0.032 nan 4.740 nan 0.000 0.235 80 N C -1.547 173.998 175.510 0.058 0.000 1.209 80 N CA -0.787 52.292 53.050 0.048 0.000 0.879 80 N CB 0.693 39.203 38.487 0.040 0.000 1.136 80 N HN -0.321 8.088 8.380 0.048 0.000 0.517 81 A N 0.978 123.839 122.820 0.068 0.000 2.462 81 A HA -0.069 nan 4.320 nan 0.000 0.243 81 A C -0.750 176.896 177.584 0.104 0.000 1.076 81 A CA 0.333 52.421 52.037 0.086 0.000 0.773 81 A CB 0.815 19.871 19.000 0.094 0.000 1.010 81 A HN -0.238 7.837 8.150 0.067 0.115 0.493 82 N N 2.654 121.435 118.700 0.135 0.000 2.418 82 N HA -0.152 nan 4.740 nan 0.000 0.277 82 N C 1.442 177.072 175.510 0.200 0.000 1.317 82 N CA 0.973 54.135 53.050 0.187 0.000 0.922 82 N CB 0.391 39.044 38.487 0.275 0.000 1.194 82 N HN 0.154 8.610 8.380 0.126 0.000 0.485 83 V N 6.546 126.552 119.914 0.154 0.000 2.287 83 V HA -0.469 nan 4.120 nan 0.000 0.248 83 V C 1.341 177.532 176.094 0.162 0.000 1.053 83 V CA 4.150 66.532 62.300 0.136 0.000 1.027 83 V CB -0.728 31.125 31.823 0.051 0.000 0.646 83 V HN 0.179 8.443 8.190 0.124 0.000 0.447 84 F N 0.499 120.446 119.950 -0.004 0.000 2.147 84 F HA -0.522 nan 4.527 nan 0.000 0.301 84 F C 0.739 176.406 175.800 -0.222 0.000 1.084 84 F CA 3.752 61.675 58.000 -0.129 0.000 1.268 84 F CB 0.246 39.106 39.000 -0.232 0.000 1.009 84 F HN -0.567 7.898 8.300 0.275 0.000 0.486 85 Y N -5.794 114.570 120.300 0.106 0.000 2.498 85 Y HA -0.060 nan 4.550 nan 0.000 0.259 85 Y C 0.930 176.844 175.900 0.024 0.000 1.086 85 Y CA 0.813 58.930 58.100 0.028 0.000 1.287 85 Y CB 0.832 39.361 38.460 0.114 0.000 1.146 85 Y HN -0.334 8.432 8.280 0.324 -0.292 0.523 86 A N -0.835 122.104 122.820 0.198 0.000 2.016 86 A HA -0.062 nan 4.320 nan 0.000 0.217 86 A C 0.070 177.712 177.584 0.097 0.000 1.162 86 A CA 1.064 53.181 52.037 0.135 0.000 0.662 86 A CB 0.232 19.312 19.000 0.134 0.000 0.812 86 A HN -0.184 8.095 8.150 0.216 0.000 0.450 87 M N -2.571 117.086 119.600 0.095 0.000 2.245 87 M HA -0.117 nan 4.480 nan 0.000 0.330 87 M C -0.278 176.009 176.300 -0.021 0.000 1.098 87 M CA 0.409 55.755 55.300 0.077 0.000 1.172 87 M CB 0.450 33.172 32.600 0.205 0.000 1.467 87 M HN -0.661 7.692 8.290 0.105 0.000 0.454 88 N N 1.928 120.576 118.700 -0.085 0.000 2.448 88 N HA 0.007 nan 4.740 nan 0.000 0.250 88 N C 0.376 175.771 175.510 -0.192 0.000 1.136 88 N CA -0.380 52.599 53.050 -0.118 0.000 0.953 88 N CB -0.274 38.137 38.487 -0.126 0.000 1.251 88 N HN 0.061 8.615 8.380 -0.111 -0.241 0.502 89 S N 7.549 123.155 115.700 -0.155 0.000 2.660 89 S HA -0.058 nan 4.470 nan 0.000 0.228 89 S C 0.054 174.557 174.600 -0.162 0.000 0.966 89 S CA 1.741 59.835 58.200 -0.177 0.000 0.940 89 S CB -0.692 62.453 63.200 -0.092 0.000 0.773 89 S HN 0.124 8.364 8.310 -0.117 0.000 0.535 90 A N -0.315 122.416 122.820 -0.148 0.000 2.195 90 A HA 0.078 nan 4.320 nan 0.000 0.210 90 A C -0.863 176.621 177.584 -0.166 0.000 1.165 90 A CA 0.045 52.009 52.037 -0.122 0.000 0.806 90 A CB 0.495 19.449 19.000 -0.078 0.000 0.847 90 A HN -0.128 8.183 8.150 -0.133 -0.241 0.482 91 A N -0.770 121.907 122.820 -0.238 0.000 2.252 91 A HA 0.199 nan 4.320 nan 0.000 0.305 91 A C -1.377 175.981 177.584 -0.378 0.000 1.097 91 A CA -1.111 50.770 52.037 -0.258 0.000 0.849 91 A CB 1.193 20.045 19.000 -0.247 0.000 1.142 91 A HN -0.584 7.388 8.150 -0.250 0.028 0.499 92 N N -1.052 117.471 118.700 -0.295 0.000 2.492 92 N HA -0.163 nan 4.740 nan 0.000 0.262 92 N C 0.885 176.165 175.510 -0.385 0.000 1.202 92 N CA 0.147 53.020 53.050 -0.296 0.000 0.926 92 N CB 0.440 38.829 38.487 -0.163 0.000 1.078 92 N HN 0.222 8.469 8.380 -0.221 0.000 0.454 93 Y N 1.040 121.287 120.300 -0.088 0.000 2.769 93 Y HA -0.192 nan 4.550 nan 0.000 0.368 93 Y C -1.318 174.614 175.900 0.053 0.000 1.130 93 Y CA 0.126 58.235 58.100 0.014 0.000 1.435 93 Y CB -1.732 36.780 38.460 0.087 0.000 1.474 93 Y HN 0.520 8.679 8.280 -0.202 0.000 0.464 94 D N 0.557 120.879 120.400 -0.129 0.000 2.233 94 D HA 0.520 nan 4.640 nan 0.000 0.240 94 D C -1.491 174.770 176.300 -0.066 0.000 1.074 94 D CA -0.408 53.538 54.000 -0.089 0.000 0.838 94 D CB 1.261 41.907 40.800 -0.255 0.000 1.124 94 D HN -0.201 7.892 8.370 -0.299 0.097 0.475 95 F N 2.123 122.218 119.950 0.243 0.000 2.563 95 F HA 0.680 nan 4.527 nan 0.000 0.316 95 F C -1.285 174.637 175.800 0.203 0.000 1.076 95 F CA -1.355 56.756 58.000 0.185 0.000 0.921 95 F CB 4.639 43.719 39.000 0.134 0.000 1.209 95 F HN 0.567 9.279 8.300 0.688 0.000 0.462 96 I N 0.865 121.606 120.570 0.285 0.000 2.353 96 I HA 0.577 nan 4.170 nan 0.000 0.293 96 I C -1.328 174.887 176.117 0.164 0.000 0.992 96 I CA -1.785 59.613 61.300 0.165 0.000 1.268 96 I CB 1.038 39.090 38.000 0.086 0.000 1.387 96 I HN 0.925 9.173 8.210 0.236 0.103 0.478 97 L N 8.858 130.142 121.223 0.102 0.000 2.270 97 L HA 0.301 nan 4.340 nan 0.000 0.286 97 L C -2.384 174.592 176.870 0.175 0.000 1.059 97 L CA -1.169 53.728 54.840 0.095 0.000 0.839 97 L CB 0.632 42.661 42.059 -0.051 0.000 1.221 97 L HN 0.925 9.194 8.230 0.066 0.000 0.431 98 K N 6.554 127.086 120.400 0.219 0.000 2.234 98 K HA 0.283 nan 4.320 nan 0.000 0.277 98 K C -1.556 175.147 176.600 0.171 0.000 1.038 98 K CA -1.461 54.927 56.287 0.168 0.000 0.888 98 K CB 1.784 34.340 32.500 0.095 0.000 1.091 98 K HN 0.530 8.900 8.250 0.200 0.000 0.467 99 K N 7.550 127.958 120.400 0.013 0.000 2.237 99 K HA -0.134 nan 4.320 nan 0.000 0.283 99 K C -0.463 176.012 176.600 -0.210 0.000 1.080 99 K CA -0.150 55.913 56.287 -0.373 0.000 0.965 99 K CB 0.045 32.285 32.500 -0.432 0.000 1.098 99 K HN 0.566 8.858 8.250 0.070 0.000 0.434 100 R N 0.000 120.397 120.500 -0.172 0.000 2.786 100 R HA 0.000 nan 4.340 nan 0.000 0.208 100 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 100 R CB 0.000 30.263 30.300 -0.061 0.000 0.687 100 R HN 0.000 8.160 8.270 -0.183 0.000 0.535