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 2a7w_1_L DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.326 176.300 0.043 0.000 2.045 4 D CA 0.000 54.022 54.000 0.037 0.000 0.868 4 D CB 0.000 40.824 40.800 0.040 0.000 0.688 5 V N 0.486 120.434 119.914 0.057 0.000 3.161 5 V HA 0.237 4.356 4.120 -0.001 0.000 0.228 5 V C 2.496 178.641 176.094 0.085 0.000 1.415 5 V CA 0.197 62.536 62.300 0.064 0.000 1.285 5 V CB 0.445 32.307 31.823 0.065 0.000 1.100 5 V HN 0.171 nan 8.190 nan 0.000 0.478 6 L N 0.266 121.548 121.223 0.099 0.000 2.056 6 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 6 L C 2.497 179.421 176.870 0.091 0.000 1.078 6 L CA 1.687 56.597 54.840 0.117 0.000 0.749 6 L CB -0.689 41.443 42.059 0.121 0.000 0.901 6 L HN 0.291 nan 8.230 nan 0.000 0.433 7 K N 0.372 120.813 120.400 0.069 0.000 2.063 7 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 7 K C 1.865 178.500 176.600 0.059 0.000 1.048 7 K CA 1.608 57.928 56.287 0.055 0.000 0.928 7 K CB -0.330 32.196 32.500 0.043 0.000 0.713 7 K HN 0.470 nan 8.250 nan 0.000 0.442 8 N N 0.997 119.735 118.700 0.062 0.000 2.142 8 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 8 N C 2.032 177.591 175.510 0.081 0.000 1.023 8 N CA 1.137 54.224 53.050 0.062 0.000 0.852 8 N CB -0.196 38.324 38.487 0.055 0.000 0.998 8 N HN 0.173 nan 8.380 nan 0.000 0.424 9 I N 1.673 122.306 120.570 0.104 0.000 2.226 9 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 9 I C 2.650 178.845 176.117 0.130 0.000 1.100 9 I CA 0.790 62.178 61.300 0.147 0.000 1.374 9 I CB -0.418 37.703 38.000 0.202 0.000 1.057 9 I HN 0.071 nan 8.210 nan 0.000 0.413 10 A N 0.896 123.775 122.820 0.098 0.000 1.865 10 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 10 A C 1.975 179.601 177.584 0.070 0.000 1.191 10 A CA 2.256 54.337 52.037 0.074 0.000 0.623 10 A CB -0.729 18.304 19.000 0.055 0.000 0.826 10 A HN 0.364 nan 8.150 nan 0.000 0.444 11 D N -0.505 119.932 120.400 0.061 0.000 2.149 11 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 11 D C 2.006 178.343 176.300 0.062 0.000 0.990 11 D CA 1.892 55.922 54.000 0.050 0.000 0.839 11 D CB -0.755 40.070 40.800 0.043 0.000 0.948 11 D HN 0.458 nan 8.370 nan 0.000 0.460 12 T N 1.154 115.757 114.554 0.083 0.000 2.821 12 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 12 T C 2.275 177.050 174.700 0.125 0.000 1.046 12 T CA 0.465 62.624 62.100 0.098 0.000 1.139 12 T CB -0.172 68.765 68.868 0.115 0.000 0.871 12 T HN 0.128 nan 8.240 nan 0.000 0.454 13 L N 0.732 122.041 121.223 0.143 0.000 1.994 13 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 13 L C 2.776 179.748 176.870 0.170 0.000 1.071 13 L CA 1.501 56.466 54.840 0.208 0.000 0.745 13 L CB -0.603 41.565 42.059 0.182 0.000 0.892 13 L HN 0.286 nan 8.230 nan 0.000 0.431 14 E N 0.226 120.470 120.200 0.072 0.000 2.118 14 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 14 E C 2.270 178.861 176.600 -0.015 0.000 0.992 14 E CA 1.082 57.474 56.400 -0.013 0.000 0.804 14 E CB -0.192 29.501 29.700 -0.012 0.000 0.741 14 E HN 0.509 nan 8.360 nan 0.000 0.458 15 A N 2.273 125.110 122.820 0.028 0.000 1.851 15 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 15 A C 2.068 179.670 177.584 0.029 0.000 1.195 15 A CA 1.815 53.867 52.037 0.026 0.000 0.622 15 A CB -0.583 18.443 19.000 0.043 0.000 0.831 15 A HN 0.268 nan 8.150 nan 0.000 0.444 16 R N -0.871 119.673 120.500 0.074 0.000 2.391 16 R HA 0.216 4.555 4.340 -0.001 0.000 0.249 16 R C 1.480 177.843 176.300 0.106 0.000 0.957 16 R CA 0.342 56.500 56.100 0.097 0.000 1.093 16 R CB -0.184 30.198 30.300 0.136 0.000 1.156 16 R HN 0.326 nan 8.270 nan 0.000 0.526 17 R N 2.230 122.708 120.500 -0.037 0.000 2.096 17 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 17 R C 0.223 176.380 176.300 -0.240 0.000 1.139 17 R CA 1.933 57.812 56.100 -0.367 0.000 0.952 17 R CB -0.047 30.001 30.300 -0.420 0.000 0.854 17 R HN 0.451 nan 8.270 nan 0.000 0.436 18 E N -0.399 119.733 120.200 -0.113 0.000 3.269 18 E HA 0.354 4.703 4.350 -0.001 0.000 0.221 18 E C -0.930 175.666 176.600 -0.008 0.000 1.113 18 E CA -0.222 56.145 56.400 -0.055 0.000 1.385 18 E CB 1.090 30.746 29.700 -0.073 0.000 1.345 18 E HN 0.445 nan 8.360 nan 0.000 0.435 19 A N 0.727 123.563 122.820 0.026 0.000 2.517 19 A HA 0.804 5.123 4.320 -0.001 0.000 0.280 19 A C 0.197 177.791 177.584 0.016 0.000 1.353 19 A CA -0.390 51.663 52.037 0.027 0.000 0.907 19 A CB 0.365 19.395 19.000 0.050 0.000 1.495 19 A HN 0.356 nan 8.150 nan 0.000 0.506 20 A N -0.349 122.474 122.820 0.005 0.000 2.440 20 A HA 0.522 4.841 4.320 -0.001 0.000 0.251 20 A C -1.732 175.832 177.584 -0.033 0.000 1.089 20 A CA -1.023 50.998 52.037 -0.027 0.000 0.779 20 A CB -0.398 18.590 19.000 -0.019 0.000 1.022 20 A HN 0.452 nan 8.150 nan 0.000 0.492 21 P HA -0.155 nan 4.420 nan 0.000 0.218 21 P C 0.986 178.271 177.300 -0.025 0.000 1.148 21 P CA 1.206 64.233 63.100 -0.121 0.000 0.822 21 P CB 0.274 31.756 31.700 -0.364 0.000 0.784 22 Q N -1.439 118.347 119.800 -0.022 0.000 2.408 22 Q HA 0.073 4.413 4.340 -0.001 0.000 0.205 22 Q C 2.074 178.091 176.000 0.028 0.000 0.919 22 Q CA 0.476 56.286 55.803 0.011 0.000 0.932 22 Q CB -0.754 27.986 28.738 0.003 0.000 1.058 22 Q HN 0.217 nan 8.270 nan 0.000 0.517 23 S N 0.270 115.986 115.700 0.025 0.000 2.359 23 S HA -0.105 4.364 4.470 -0.001 0.000 0.223 23 S C 1.129 175.764 174.600 0.058 0.000 1.039 23 S CA 1.548 59.771 58.200 0.038 0.000 1.042 23 S CB 0.126 63.350 63.200 0.040 0.000 0.915 23 S HN 0.340 nan 8.310 nan 0.000 0.439 24 S N -2.785 112.960 115.700 0.076 0.000 2.752 24 S HA 0.474 4.943 4.470 -0.001 0.000 0.284 24 S C -0.125 174.556 174.600 0.134 0.000 1.189 24 S CA -0.097 58.167 58.200 0.107 0.000 0.835 24 S CB 0.352 63.620 63.200 0.113 0.000 1.192 24 S HN 0.406 nan 8.310 nan 0.000 0.506 25 Y N 1.883 122.212 120.300 0.048 0.000 2.184 25 Y HA 0.066 4.615 4.550 -0.001 0.000 0.290 25 Y C 1.916 177.837 175.900 0.036 0.000 1.129 25 Y CA 2.371 60.501 58.100 0.048 0.000 1.144 25 Y CB -0.896 37.596 38.460 0.052 0.000 0.995 25 Y HN 0.330 nan 8.280 nan 0.000 0.513 26 V N 1.087 120.918 119.914 -0.137 0.000 2.392 26 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 26 V C 2.704 178.644 176.094 -0.256 0.000 1.059 26 V CA 1.867 63.976 62.300 -0.318 0.000 1.051 26 V CB -1.751 30.048 31.823 -0.040 0.000 0.658 26 V HN 0.583 nan 8.190 nan 0.000 0.455 27 A N 0.762 123.582 122.820 0.000 0.000 1.897 27 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 27 A C 2.561 180.199 177.584 0.090 0.000 1.181 27 A CA 1.986 54.103 52.037 0.133 0.000 0.620 27 A CB -0.703 18.366 19.000 0.114 0.000 0.821 27 A HN 0.679 nan 8.150 nan 0.000 0.443 28 S N -0.004 115.698 115.700 0.003 0.000 2.382 28 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 28 S C 1.942 176.539 174.600 -0.005 0.000 1.027 28 S CA 1.334 59.556 58.200 0.036 0.000 0.991 28 S CB -0.710 62.514 63.200 0.040 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.162 120.934 121.223 -0.213 0.000 1.970 29 L HA -0.049 4.291 4.340 -0.001 0.000 0.212 29 L C 2.624 179.430 176.870 -0.106 0.000 1.071 29 L CA 1.984 56.657 54.840 -0.278 0.000 0.751 29 L CB -0.639 41.077 42.059 -0.572 0.000 0.889 29 L HN 0.306 nan 8.230 nan 0.000 0.432 30 F N -1.171 118.761 119.950 -0.030 0.000 2.154 30 F HA -0.347 4.179 4.527 -0.001 0.000 0.301 30 F C 2.713 178.579 175.800 0.110 0.000 1.087 30 F CA 1.430 59.468 58.000 0.063 0.000 1.274 30 F CB -0.394 38.649 39.000 0.072 0.000 1.009 30 F HN 0.290 nan 8.300 nan 0.000 0.485 31 H N 0.867 120.054 119.070 0.194 0.000 2.395 31 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 31 H C 2.003 177.379 175.328 0.080 0.000 1.070 31 H CA 1.363 57.482 56.048 0.117 0.000 1.356 31 H CB 0.104 29.912 29.762 0.077 0.000 1.401 31 H HN 0.249 nan 8.280 nan 0.000 0.524 32 K N -0.037 120.359 120.400 -0.007 0.000 2.097 32 K HA 0.041 4.361 4.320 -0.001 0.000 0.205 32 K C 0.861 177.410 176.600 -0.086 0.000 1.050 32 K CA 0.715 56.952 56.287 -0.083 0.000 0.938 32 K CB 0.176 32.653 32.500 -0.037 0.000 0.718 32 K HN 0.487 nan 8.250 nan 0.000 0.442 33 G N 0.190 108.960 108.800 -0.050 0.000 2.371 33 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.663 33 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.663 33 G C 0.055 174.768 174.900 -0.311 0.000 1.311 33 G CA -0.133 44.920 45.100 -0.078 0.000 0.985 33 G HN 0.113 nan 8.290 nan 0.000 0.566 34 E N -0.661 119.264 120.200 -0.458 0.000 2.038 34 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 34 E C 1.803 178.230 176.600 -0.288 0.000 1.000 34 E CA 1.998 58.029 56.400 -0.615 0.000 0.803 34 E CB -0.119 29.387 29.700 -0.322 0.000 0.750 34 E HN 0.451 nan 8.360 nan 0.000 0.448 35 D N 0.157 120.464 120.400 -0.156 0.000 2.104 35 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 35 D C 1.840 178.080 176.300 -0.100 0.000 0.994 35 D CA 1.597 55.540 54.000 -0.095 0.000 0.830 35 D CB -0.498 40.268 40.800 -0.057 0.000 0.959 35 D HN 0.325 nan 8.370 nan 0.000 0.452 36 A N 0.372 123.127 122.820 -0.109 0.000 1.978 36 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 36 A C 2.361 179.880 177.584 -0.109 0.000 1.170 36 A CA 1.032 53.014 52.037 -0.092 0.000 0.636 36 A CB -0.670 18.279 19.000 -0.085 0.000 0.810 36 A HN 0.253 nan 8.150 nan 0.000 0.448 37 I N -0.726 119.745 120.570 -0.165 0.000 2.333 37 I HA -0.180 3.990 4.170 -0.001 0.000 0.246 37 I C 2.231 178.290 176.117 -0.098 0.000 1.106 37 I CA 0.800 62.009 61.300 -0.152 0.000 1.411 37 I CB -0.282 37.569 38.000 -0.248 0.000 1.082 37 I HN 0.256 nan 8.210 nan 0.000 0.420 38 L N 0.469 121.632 121.223 -0.100 0.000 2.141 38 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 38 L C 2.617 179.457 176.870 -0.049 0.000 1.094 38 L CA 1.100 55.906 54.840 -0.056 0.000 0.763 38 L CB -0.577 41.456 42.059 -0.044 0.000 0.908 38 L HN 0.187 nan 8.230 nan 0.000 0.437 39 K N 0.364 120.729 120.400 -0.058 0.000 2.032 39 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 39 K C 2.184 178.743 176.600 -0.069 0.000 1.048 39 K CA 1.376 57.633 56.287 -0.050 0.000 0.927 39 K CB -0.148 32.326 32.500 -0.044 0.000 0.712 39 K HN 0.035 nan 8.250 nan 0.000 0.441 40 K N 1.043 121.379 120.400 -0.106 0.000 2.057 40 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 40 K C 2.006 178.493 176.600 -0.189 0.000 1.049 40 K CA 0.843 57.000 56.287 -0.216 0.000 0.931 40 K CB -0.332 31.933 32.500 -0.392 0.000 0.714 40 K HN -0.095 nan 8.250 nan 0.000 0.440 41 V N 0.607 120.468 119.914 -0.088 0.000 2.287 41 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 41 V C 2.252 178.340 176.094 -0.009 0.000 1.053 41 V CA 2.087 64.380 62.300 -0.011 0.000 1.027 41 V CB -0.858 30.977 31.823 0.020 0.000 0.646 41 V HN 0.440 nan 8.190 nan 0.000 0.447 42 A N -0.580 122.228 122.820 -0.020 0.000 1.930 42 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 42 A C 2.284 179.859 177.584 -0.015 0.000 1.175 42 A CA 1.922 53.953 52.037 -0.011 0.000 0.627 42 A CB -0.496 18.497 19.000 -0.012 0.000 0.815 42 A HN 0.640 nan 8.150 nan 0.000 0.443 43 E N -0.262 119.918 120.200 -0.034 0.000 2.023 43 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 43 E C 1.780 178.365 176.600 -0.026 0.000 1.003 43 E CA 1.444 57.824 56.400 -0.033 0.000 0.809 43 E CB -0.123 29.544 29.700 -0.055 0.000 0.755 43 E HN 0.512 nan 8.360 nan 0.000 0.449 44 E N 0.228 120.407 120.200 -0.035 0.000 2.153 44 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 44 E C 1.855 178.460 176.600 0.008 0.000 0.988 44 E CA 0.995 57.390 56.400 -0.010 0.000 0.811 44 E CB -0.348 29.369 29.700 0.029 0.000 0.746 44 E HN 0.397 nan 8.360 nan 0.000 0.466 45 A N 1.370 124.201 122.820 0.019 0.000 1.898 45 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 45 A C 2.404 179.997 177.584 0.015 0.000 1.181 45 A CA 1.862 53.916 52.037 0.029 0.000 0.620 45 A CB -0.481 18.538 19.000 0.031 0.000 0.819 45 A HN 0.267 nan 8.150 nan 0.000 0.442 46 A N -0.541 122.284 122.820 0.007 0.000 1.930 46 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 46 A C 1.937 179.526 177.584 0.007 0.000 1.175 46 A CA 1.767 53.809 52.037 0.008 0.000 0.627 46 A CB -0.416 18.588 19.000 0.007 0.000 0.815 46 A HN 0.582 nan 8.150 nan 0.000 0.443 47 E N -0.798 119.401 120.200 -0.002 0.000 2.150 47 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 47 E C 1.891 178.463 176.600 -0.046 0.000 0.985 47 E CA 1.441 57.835 56.400 -0.009 0.000 0.814 47 E CB -0.108 29.575 29.700 -0.029 0.000 0.752 47 E HN 0.545 nan 8.360 nan 0.000 0.466 48 T N 0.711 115.239 114.554 -0.044 0.000 2.788 48 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 48 T C 0.689 175.382 174.700 -0.013 0.000 1.044 48 T CA 0.332 62.406 62.100 -0.043 0.000 1.139 48 T CB -0.065 68.798 68.868 -0.009 0.000 0.867 48 T HN -0.016 nan 8.240 nan 0.000 0.454 52 S N 0.141 115.854 115.700 0.021 0.000 2.368 52 S HA -0.196 4.274 4.470 -0.001 0.000 0.225 52 S C 1.994 176.606 174.600 0.020 0.000 1.030 52 S CA 2.313 60.523 58.200 0.016 0.000 0.999 52 S CB -0.245 62.962 63.200 0.012 0.000 0.844 52 S HN 0.368 nan 8.310 nan 0.000 0.459 53 K N 1.267 121.681 120.400 0.023 0.000 2.097 53 K HA 0.019 4.339 4.320 -0.001 0.000 0.206 53 K C 1.328 177.941 176.600 0.020 0.000 1.049 53 K CA 1.540 57.839 56.287 0.020 0.000 0.933 53 K CB -0.352 32.160 32.500 0.020 0.000 0.717 53 K HN 0.344 nan 8.250 nan 0.000 0.442 54 D N -0.108 120.309 120.400 0.028 0.000 2.349 54 D HA -0.014 4.626 4.640 -0.001 0.000 0.224 54 D C 0.056 176.369 176.300 0.022 0.000 1.029 54 D CA 0.263 54.278 54.000 0.025 0.000 0.879 54 D CB 0.251 41.070 40.800 0.031 0.000 0.906 54 D HN -0.006 nan 8.370 nan 0.000 0.528 55 K N 0.276 120.690 120.400 0.023 0.000 3.193 55 K HA -0.195 4.124 4.320 -0.001 0.000 0.294 55 K C -0.275 176.338 176.600 0.022 0.000 1.185 55 K CA 0.704 57.002 56.287 0.018 0.000 0.866 55 K CB -1.144 31.362 32.500 0.011 0.000 1.227 55 K HN 0.053 nan 8.250 nan 0.000 0.467 56 D N 0.832 121.254 120.400 0.037 0.000 2.545 56 D HA 0.054 4.693 4.640 -0.001 0.000 0.227 56 D C 0.652 176.984 176.300 0.053 0.000 1.150 56 D CA 0.163 54.191 54.000 0.048 0.000 1.046 56 D CB 0.262 41.107 40.800 0.075 0.000 1.098 56 D HN 0.233 nan 8.370 nan 0.000 0.502 57 K N 1.123 121.538 120.400 0.025 0.000 2.218 57 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 57 K C 1.573 178.178 176.600 0.010 0.000 1.046 57 K CA 0.789 57.082 56.287 0.011 0.000 0.933 57 K CB 0.251 32.752 32.500 0.001 0.000 0.728 57 K HN 0.301 nan 8.250 nan 0.000 0.454 58 L N -0.101 121.138 121.223 0.027 0.000 2.131 58 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 58 L C 2.370 179.277 176.870 0.062 0.000 1.087 58 L CA 1.513 56.369 54.840 0.026 0.000 0.767 58 L CB -0.471 41.602 42.059 0.023 0.000 0.917 58 L HN 0.293 nan 8.230 nan 0.000 0.441 59 H N -1.238 117.814 119.070 -0.030 0.000 2.395 59 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 59 H C 2.178 177.488 175.328 -0.031 0.000 1.070 59 H CA 1.151 57.182 56.048 -0.029 0.000 1.356 59 H CB 0.413 30.162 29.762 -0.022 0.000 1.401 59 H HN 0.195 nan 8.280 nan 0.000 0.524 60 L N 0.879 122.077 121.223 -0.043 0.000 1.989 60 L HA -0.182 4.157 4.340 -0.001 0.000 0.211 60 L C 2.429 179.222 176.870 -0.129 0.000 1.071 60 L CA 1.419 56.199 54.840 -0.100 0.000 0.749 60 L CB -0.944 41.090 42.059 -0.043 0.000 0.890 60 L HN 0.089 nan 8.230 nan 0.000 0.431 61 V N 0.211 120.064 119.914 -0.102 0.000 2.343 61 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 61 V C 2.763 178.769 176.094 -0.148 0.000 1.051 61 V CA 2.055 64.275 62.300 -0.132 0.000 1.036 61 V CB -0.791 30.970 31.823 -0.103 0.000 0.654 61 V HN 0.470 nan 8.190 nan 0.000 0.451 62 R N -0.219 120.211 120.500 -0.116 0.000 2.081 62 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 62 R C 2.287 178.508 176.300 -0.131 0.000 1.131 62 R CA 1.328 57.366 56.100 -0.103 0.000 0.960 62 R CB -0.338 29.938 30.300 -0.040 0.000 0.856 62 R HN 0.529 nan 8.270 nan 0.000 0.436 63 E N 0.531 120.607 120.200 -0.207 0.000 2.046 63 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 63 E C 2.259 178.803 176.600 -0.093 0.000 0.982 63 E CA 0.739 57.033 56.400 -0.176 0.000 0.800 63 E CB -0.404 29.125 29.700 -0.285 0.000 0.756 63 E HN 0.061 nan 8.360 nan 0.000 0.449 64 V N 1.923 121.757 119.914 -0.134 0.000 2.380 64 V HA -0.284 3.835 4.120 -0.001 0.000 0.251 64 V C 2.400 178.340 176.094 -0.257 0.000 1.063 64 V CA 1.910 64.117 62.300 -0.154 0.000 1.055 64 V CB -0.845 30.835 31.823 -0.237 0.000 0.657 64 V HN 0.255 nan 8.190 nan 0.000 0.455 65 A N -0.432 122.241 122.820 -0.246 0.000 1.898 65 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 65 A C 2.090 179.718 177.584 0.072 0.000 1.181 65 A CA 1.864 53.791 52.037 -0.183 0.000 0.620 65 A CB -0.620 18.284 19.000 -0.160 0.000 0.819 65 A HN 0.520 nan 8.150 nan 0.000 0.442 66 D N -0.596 119.857 120.400 0.090 0.000 2.178 66 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 66 D C 1.780 178.339 176.300 0.431 0.000 0.980 66 D CA 1.056 55.211 54.000 0.259 0.000 0.842 66 D CB -0.175 40.728 40.800 0.172 0.000 0.948 66 D HN 0.281 nan 8.370 nan 0.000 0.472 67 L N -0.480 120.916 121.223 0.289 0.000 1.976 67 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 67 L C 1.890 179.020 176.870 0.434 0.000 1.071 67 L CA 1.622 56.654 54.840 0.320 0.000 0.746 67 L CB -0.960 41.258 42.059 0.265 0.000 0.890 67 L HN 0.093 nan 8.230 nan 0.000 0.432 68 W N -0.649 120.729 121.300 0.130 0.000 2.321 68 W HA -0.254 4.406 4.660 -0.001 0.000 0.306 68 W C 2.631 179.222 176.519 0.121 0.000 1.217 68 W CA 1.559 58.968 57.345 0.107 0.000 1.257 68 W CB -1.467 28.050 29.460 0.095 0.000 1.145 68 W HN 0.288 nan 8.180 nan 0.000 0.509 69 F N 0.562 120.676 119.950 0.274 0.000 2.069 69 F HA -0.276 4.251 4.527 -0.001 0.000 0.298 69 F C 2.415 178.214 175.800 -0.001 0.000 1.113 69 F CA 2.504 60.558 58.000 0.089 0.000 1.214 69 F CB -0.989 37.999 39.000 -0.019 0.000 0.978 69 F HN -0.092 nan 8.300 nan 0.000 0.474 70 H N -0.965 118.123 119.070 0.030 0.000 2.457 70 H HA 0.000 4.556 4.556 -0.001 0.000 0.294 70 H C 1.384 176.645 175.328 -0.112 0.000 1.064 70 H CA 1.129 57.107 56.048 -0.116 0.000 1.330 70 H CB -0.652 29.139 29.762 0.047 0.000 1.395 70 H HN 0.150 nan 8.280 nan 0.000 0.541 74 L N 0.954 122.173 121.223 -0.007 0.000 1.994 74 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 74 L C 2.151 179.138 176.870 0.195 0.000 1.071 74 L CA 2.379 57.267 54.840 0.079 0.000 0.745 74 L CB -0.508 41.596 42.059 0.075 0.000 0.892 74 L HN 0.368 nan 8.230 nan 0.000 0.431 75 L N -1.054 120.256 121.223 0.145 0.000 2.013 75 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 75 L C 2.388 179.350 176.870 0.153 0.000 1.073 75 L CA 2.008 56.939 54.840 0.152 0.000 0.753 75 L CB -1.145 40.956 42.059 0.069 0.000 0.890 75 L HN 0.309 nan 8.230 nan 0.000 0.432 76 T N -1.506 113.135 114.554 0.145 0.000 2.788 76 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 76 T C 1.664 176.406 174.700 0.070 0.000 1.044 76 T CA 1.412 63.584 62.100 0.120 0.000 1.139 76 T CB -0.362 68.634 68.868 0.213 0.000 0.867 76 T HN 0.359 nan 8.240 nan 0.000 0.454 77 Y N 1.208 121.539 120.300 0.052 0.000 2.274 77 Y HA -0.139 4.410 4.550 -0.001 0.000 0.290 77 Y C 1.936 177.698 175.900 -0.230 0.000 1.145 77 Y CA 1.294 59.333 58.100 -0.101 0.000 1.203 77 Y CB -0.097 38.333 38.460 -0.050 0.000 0.984 77 Y HN 0.325 nan 8.280 nan 0.000 0.533 78 H N -0.263 118.873 119.070 0.109 0.000 2.519 78 H HA 0.253 4.808 4.556 -0.001 0.000 0.289 78 H C 1.627 176.928 175.328 -0.045 0.000 1.040 78 H CA 0.349 56.404 56.048 0.012 0.000 1.165 78 H CB -0.290 29.524 29.762 0.087 0.000 1.462 78 H HN 0.485 nan 8.280 nan 0.000 0.555 79 G N 1.240 110.038 108.800 -0.003 0.000 2.225 79 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.267 79 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.267 79 G C 0.170 175.077 174.900 0.011 0.000 1.024 79 G CA 0.617 45.701 45.100 -0.026 0.000 0.784 79 G HN 0.326 nan 8.290 nan 0.000 0.507 80 L N -1.604 119.646 121.223 0.046 0.000 2.293 80 L HA 0.970 5.309 4.340 -0.001 0.000 0.264 80 L C 0.790 177.679 176.870 0.031 0.000 1.029 80 L CA -1.468 53.394 54.840 0.037 0.000 0.897 80 L CB 1.560 43.650 42.059 0.052 0.000 1.497 80 L HN 0.439 nan 8.230 nan 0.000 0.495 81 R N -1.822 118.691 120.500 0.022 0.000 2.690 81 R HA 0.375 4.714 4.340 -0.001 0.000 0.269 81 R C -2.785 173.520 176.300 0.008 0.000 1.037 81 R CA -1.537 54.575 56.100 0.019 0.000 0.877 81 R CB 0.689 31.000 30.300 0.018 0.000 1.255 81 R HN 0.076 nan 8.270 nan 0.000 0.467 82 P HA -0.309 nan 4.420 nan 0.000 0.222 82 P C 0.456 177.749 177.300 -0.011 0.000 1.159 82 P CA 1.993 65.090 63.100 -0.006 0.000 0.920 82 P CB 0.137 31.849 31.700 0.020 0.000 0.793 83 E N -0.882 119.321 120.200 0.005 0.000 2.147 83 E HA -0.217 4.133 4.350 -0.001 0.000 0.199 83 E C 1.762 178.363 176.600 0.002 0.000 1.005 83 E CA 1.533 57.937 56.400 0.008 0.000 0.810 83 E CB -0.830 28.879 29.700 0.015 0.000 0.736 83 E HN 0.391 nan 8.360 nan 0.000 0.460 84 D N -0.181 120.216 120.400 -0.004 0.000 2.104 84 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 84 D C 2.036 178.324 176.300 -0.020 0.000 0.994 84 D CA 1.254 55.249 54.000 -0.008 0.000 0.830 84 D CB -0.269 40.525 40.800 -0.009 0.000 0.959 84 D HN 0.094 nan 8.370 nan 0.000 0.452 85 V N 1.358 121.250 119.914 -0.038 0.000 2.358 85 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 85 V C 1.665 177.723 176.094 -0.060 0.000 1.047 85 V CA 0.741 63.000 62.300 -0.068 0.000 1.035 85 V CB -0.405 31.346 31.823 -0.119 0.000 0.658 85 V HN -0.039 nan 8.190 nan 0.000 0.452 89 L N 0.839 122.071 121.223 0.015 0.000 2.056 89 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 89 L C 2.476 179.399 176.870 0.088 0.000 1.078 89 L CA 1.832 56.686 54.840 0.024 0.000 0.749 89 L CB -0.406 41.652 42.059 -0.002 0.000 0.901 89 L HN 0.370 nan 8.230 nan 0.000 0.433 90 H N -0.108 118.953 119.070 -0.015 0.000 2.326 90 H HA -0.187 4.369 4.556 -0.001 0.000 0.301 90 H C 2.491 177.816 175.328 -0.007 0.000 1.081 90 H CA 1.250 57.294 56.048 -0.007 0.000 1.334 90 H CB 0.270 30.029 29.762 -0.005 0.000 1.385 90 H HN 0.122 nan 8.280 nan 0.000 0.504 91 R N 0.479 120.957 120.500 -0.036 0.000 2.139 91 R HA -0.139 4.201 4.340 -0.001 0.000 0.243 91 R C 2.153 178.422 176.300 -0.052 0.000 1.145 91 R CA 1.349 57.379 56.100 -0.117 0.000 0.976 91 R CB 0.088 30.340 30.300 -0.079 0.000 0.866 91 R HN 0.411 nan 8.270 nan 0.000 0.449 92 R N 0.236 120.734 120.500 -0.004 0.000 2.062 92 R HA -0.005 4.334 4.340 -0.001 0.000 0.213 92 R C 0.225 176.538 176.300 0.023 0.000 1.214 92 R CA 0.652 56.755 56.100 0.005 0.000 0.951 92 R CB -0.368 29.937 30.300 0.009 0.000 0.804 92 R HN 0.017 nan 8.270 nan 0.000 0.473 93 E N 0.618 120.844 120.200 0.044 0.000 2.220 93 E HA 0.282 4.631 4.350 -0.001 0.000 0.272 93 E C 0.031 176.686 176.600 0.092 0.000 1.099 93 E CA 0.892 57.324 56.400 0.054 0.000 0.907 93 E CB 0.746 30.475 29.700 0.048 0.000 1.022 93 E HN 0.570 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.845 108.800 0.074 0.000 5.446 94 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 94 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 94 G CA 0.000 45.160 45.100 0.100 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925