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 3gt6_1_A DATA FIRST_RESID 39 DATA SEQUENCE TAQWVPRVDI KEEVNHFVLY ADLPGIDPSQ IEVQMDKGIL SIRGERKSES DATA SEQUENCE STETERFSRI ERRYGSFHRR FALPDSADAD GITAAGRNGV LEIRIPKRPA 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.733 174.700 0.056 0.000 1.109 39 T CA 0.000 62.100 62.100 0.000 0.000 1.349 39 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 40 A N 1.181 124.033 122.820 0.054 0.000 2.942 40 A HA 0.390 4.712 4.320 0.004 0.000 0.229 40 A C 0.829 178.464 177.584 0.085 0.000 1.326 40 A CA -0.447 51.628 52.037 0.064 0.000 1.355 40 A CB -0.178 18.829 19.000 0.012 0.000 1.231 40 A HN 0.430 nan 8.150 nan 0.000 0.851 41 Q N 0.303 120.186 119.800 0.138 0.000 2.297 41 Q HA 0.036 4.378 4.340 0.004 0.000 0.204 41 Q C 0.610 176.754 176.000 0.240 0.000 0.962 41 Q CA 1.305 57.188 55.803 0.133 0.000 0.879 41 Q CB 0.323 29.104 28.738 0.072 0.000 0.947 41 Q HN 0.907 nan 8.270 nan 0.000 0.462 42 W N -2.026 119.292 121.300 0.030 0.000 3.074 42 W HA 0.542 5.204 4.660 0.003 0.000 0.332 42 W C -1.933 174.638 176.519 0.086 0.000 1.253 42 W CA -1.143 56.227 57.345 0.040 0.000 1.180 42 W CB 0.642 30.120 29.460 0.030 0.000 1.445 42 W HN -0.419 nan 8.180 nan 0.000 0.573 43 V N 2.938 122.870 119.914 0.031 0.000 2.320 43 V HA 0.232 4.354 4.120 0.004 0.000 0.268 43 V C -2.088 173.853 176.094 -0.255 0.000 1.021 43 V CA -1.564 60.648 62.300 -0.147 0.000 0.813 43 V CB 0.718 32.533 31.823 -0.014 0.000 1.054 43 V HN 0.233 nan 8.190 nan 0.000 0.444 44 P HA 0.137 nan 4.420 nan 0.000 0.266 44 P C -0.040 177.146 177.300 -0.190 0.000 1.195 44 P CA -0.039 62.677 63.100 -0.639 0.000 0.768 44 P CB 0.471 31.579 31.700 -0.987 0.000 0.838 45 R N 1.898 122.364 120.500 -0.057 0.000 2.401 45 R HA 0.295 4.637 4.340 0.004 0.000 0.299 45 R C -0.493 175.815 176.300 0.013 0.000 1.064 45 R CA -0.246 55.861 56.100 0.013 0.000 1.000 45 R CB 0.018 30.341 30.300 0.038 0.000 0.973 45 R HN 0.258 nan 8.270 nan 0.000 0.438 46 V N 3.371 123.308 119.914 0.038 0.000 2.588 46 V HA 0.216 4.338 4.120 0.004 0.000 0.304 46 V C -0.417 175.647 176.094 -0.049 0.000 1.042 46 V CA -0.961 61.335 62.300 -0.007 0.000 0.877 46 V CB 2.428 34.231 31.823 -0.033 0.000 0.996 46 V HN 0.597 nan 8.190 nan 0.000 0.425 47 D N 3.647 124.053 120.400 0.011 0.000 2.181 47 D HA 0.695 5.337 4.640 0.004 0.000 0.248 47 D C -0.562 175.746 176.300 0.013 0.000 1.020 47 D CA -0.060 53.958 54.000 0.030 0.000 0.891 47 D CB 2.381 43.248 40.800 0.111 0.000 1.187 47 D HN 0.337 nan 8.370 nan 0.000 0.443 48 I N 1.048 121.591 120.570 -0.045 0.000 2.582 48 I HA 0.311 4.483 4.170 0.004 0.000 0.292 48 I C -0.177 175.962 176.117 0.038 0.000 1.066 48 I CA -0.801 60.457 61.300 -0.070 0.000 1.053 48 I CB 2.243 40.113 38.000 -0.217 0.000 1.241 48 I HN 0.001 nan 8.210 nan 0.000 0.421 49 K N 5.471 125.916 120.400 0.074 0.000 2.371 49 K HA 0.456 4.778 4.320 0.004 0.000 0.251 49 K C -1.209 175.382 176.600 -0.015 0.000 0.934 49 K CA -0.579 55.738 56.287 0.050 0.000 0.798 49 K CB 2.347 34.913 32.500 0.112 0.000 1.204 49 K HN 0.649 nan 8.250 nan 0.000 0.427 50 E N 3.695 123.817 120.200 -0.130 0.000 2.129 50 E HA 0.132 4.484 4.350 0.004 0.000 0.268 50 E C -0.797 175.532 176.600 -0.452 0.000 0.900 50 E CA -0.574 55.547 56.400 -0.466 0.000 0.755 50 E CB 1.088 30.556 29.700 -0.387 0.000 1.117 50 E HN 0.485 nan 8.360 nan 0.000 0.410 51 E N 2.549 122.376 120.200 -0.621 0.000 2.504 51 E HA 0.101 4.453 4.350 0.004 0.000 0.253 51 E C 1.237 177.588 176.600 -0.415 0.000 1.151 51 E CA -0.369 55.728 56.400 -0.505 0.000 0.972 51 E CB 1.368 30.599 29.700 -0.781 0.000 1.247 51 E HN 0.374 nan 8.360 nan 0.000 0.519 52 V N 1.193 120.962 119.914 -0.242 0.000 2.287 52 V HA -0.289 3.833 4.120 0.004 0.000 0.248 52 V C 1.408 177.415 176.094 -0.145 0.000 1.053 52 V CA 2.457 64.666 62.300 -0.151 0.000 1.027 52 V CB -0.680 31.102 31.823 -0.068 0.000 0.646 52 V HN 0.565 nan 8.190 nan 0.000 0.447 53 N N -0.495 118.153 118.700 -0.086 0.000 2.197 53 N HA 0.053 4.795 4.740 0.004 0.000 0.228 53 N C 0.105 175.657 175.510 0.069 0.000 1.212 53 N CA -0.246 52.806 53.050 0.002 0.000 0.883 53 N CB 0.081 38.605 38.487 0.063 0.000 1.107 53 N HN 0.786 nan 8.380 nan 0.000 0.519 54 H N -2.558 116.404 119.070 -0.179 0.000 3.003 54 H HA 0.419 4.977 4.556 0.003 0.000 0.327 54 H C -1.775 173.388 175.328 -0.275 0.000 1.353 54 H CA -0.900 55.079 56.048 -0.115 0.000 1.142 54 H CB 0.134 29.880 29.762 -0.028 0.000 1.864 54 H HN -0.158 nan 8.280 nan 0.000 0.529 55 F N 0.219 120.163 119.950 -0.009 0.000 2.470 55 F HA 0.580 5.109 4.527 0.004 0.000 0.329 55 F C 0.022 175.807 175.800 -0.024 0.000 1.072 55 F CA -0.918 57.030 58.000 -0.086 0.000 0.989 55 F CB 2.299 41.263 39.000 -0.060 0.000 1.193 55 F HN 0.277 nan 8.300 nan 0.000 0.481 56 V N 3.305 123.262 119.914 0.071 0.000 2.638 56 V HA 0.473 4.595 4.120 0.004 0.000 0.306 56 V C -0.935 174.978 176.094 -0.301 0.000 1.052 56 V CA -0.754 61.453 62.300 -0.155 0.000 0.885 56 V CB 1.875 33.516 31.823 -0.302 0.000 0.999 56 V HN 0.429 nan 8.190 nan 0.000 0.424 57 L N 4.854 125.856 121.223 -0.369 0.000 2.322 57 L HA 0.617 4.960 4.340 0.004 0.000 0.281 57 L C -1.061 175.538 176.870 -0.452 0.000 1.014 57 L CA -0.305 54.336 54.840 -0.331 0.000 0.815 57 L CB 1.326 43.259 42.059 -0.211 0.000 1.247 57 L HN 0.505 nan 8.230 nan 0.000 0.421 58 Y N 1.618 121.888 120.300 -0.050 0.000 2.328 58 Y HA 0.755 5.307 4.550 0.003 0.000 0.336 58 Y C 0.164 176.040 175.900 -0.040 0.000 0.960 58 Y CA -0.920 57.164 58.100 -0.027 0.000 1.134 58 Y CB 1.863 40.310 38.460 -0.021 0.000 1.166 58 Y HN 0.622 nan 8.280 nan 0.000 0.464 59 A N 2.503 125.379 122.820 0.094 0.000 2.330 59 A HA 0.544 4.866 4.320 0.004 0.000 0.313 59 A C -1.197 176.399 177.584 0.020 0.000 1.124 59 A CA -0.879 51.175 52.037 0.028 0.000 0.774 59 A CB 0.527 19.526 19.000 -0.002 0.000 1.198 59 A HN 0.646 nan 8.150 nan 0.000 0.465 60 D N 2.466 122.869 120.400 0.006 0.000 2.352 60 D HA 0.378 5.020 4.640 0.004 0.000 0.245 60 D C -0.351 175.954 176.300 0.008 0.000 1.224 60 D CA 0.587 54.607 54.000 0.033 0.000 0.879 60 D CB 0.760 41.596 40.800 0.060 0.000 1.057 60 D HN 0.401 nan 8.370 nan 0.000 0.491 61 L N 5.008 126.247 121.223 0.026 0.000 2.732 61 L HA 0.247 4.590 4.340 0.004 0.000 0.246 61 L C -2.248 174.697 176.870 0.125 0.000 1.407 61 L CA -1.537 53.317 54.840 0.024 0.000 0.861 61 L CB 1.221 43.226 42.059 -0.090 0.000 1.161 61 L HN 0.049 nan 8.230 nan 0.000 0.510 62 P HA 0.107 nan 4.420 nan 0.000 0.269 62 P C 0.854 178.212 177.300 0.097 0.000 1.209 62 P CA 0.680 63.842 63.100 0.103 0.000 0.776 62 P CB 1.173 32.920 31.700 0.078 0.000 0.876 63 G N 1.526 110.368 108.800 0.069 0.000 2.147 63 G HA2 -0.204 3.758 3.960 0.004 0.000 0.244 63 G HA3 -0.204 3.758 3.960 0.004 0.000 0.244 63 G C -0.158 174.796 174.900 0.090 0.000 1.005 63 G CA -0.030 45.103 45.100 0.054 0.000 0.713 63 G HN 0.519 nan 8.290 nan 0.000 0.515 64 I N 0.047 120.687 120.570 0.117 0.000 2.582 64 I HA 0.335 4.507 4.170 0.004 0.000 0.292 64 I C -0.687 175.498 176.117 0.113 0.000 1.066 64 I CA -1.243 60.145 61.300 0.146 0.000 1.053 64 I CB 1.817 39.957 38.000 0.233 0.000 1.241 64 I HN -0.162 nan 8.210 nan 0.000 0.421 65 D N 6.580 127.037 120.400 0.096 0.000 2.424 65 D HA 0.090 4.732 4.640 0.004 0.000 0.244 65 D C -1.634 174.719 176.300 0.089 0.000 1.134 65 D CA -1.265 52.781 54.000 0.077 0.000 0.881 65 D CB 1.229 42.065 40.800 0.061 0.000 1.191 65 D HN 0.241 nan 8.370 nan 0.000 0.445 66 P HA -0.160 nan 4.420 nan 0.000 0.218 66 P C 1.358 178.700 177.300 0.069 0.000 1.146 66 P CA 1.261 64.406 63.100 0.075 0.000 0.813 66 P CB 0.232 31.966 31.700 0.057 0.000 0.778 67 S N -1.789 113.946 115.700 0.058 0.000 2.461 67 S HA -0.080 4.393 4.470 0.004 0.000 0.228 67 S C 1.715 176.345 174.600 0.049 0.000 1.005 67 S CA 0.571 58.799 58.200 0.046 0.000 0.942 67 S CB -0.805 62.416 63.200 0.036 0.000 0.776 67 S HN 0.038 nan 8.310 nan 0.000 0.514 68 Q N 0.774 120.615 119.800 0.067 0.000 2.482 68 Q HA 0.371 4.713 4.340 0.004 0.000 0.209 68 Q C -0.163 175.887 176.000 0.084 0.000 0.961 68 Q CA 0.258 56.103 55.803 0.069 0.000 0.945 68 Q CB -0.311 28.482 28.738 0.091 0.000 1.012 68 Q HN 0.667 nan 8.270 nan 0.000 0.515 69 I N 1.002 121.633 120.570 0.102 0.000 2.362 69 I HA 0.172 4.344 4.170 0.004 0.000 0.289 69 I C 0.257 176.416 176.117 0.070 0.000 0.994 69 I CA -0.562 60.825 61.300 0.145 0.000 1.158 69 I CB 1.569 39.694 38.000 0.207 0.000 1.315 69 I HN -0.104 nan 8.210 nan 0.000 0.451 70 E N 6.472 126.681 120.200 0.016 0.000 2.200 70 E HA 0.464 4.817 4.350 0.004 0.000 0.283 70 E C -1.535 175.068 176.600 0.005 0.000 1.015 70 E CA -0.516 55.875 56.400 -0.016 0.000 0.819 70 E CB 1.537 31.189 29.700 -0.078 0.000 1.081 70 E HN 0.351 nan 8.360 nan 0.000 0.397 71 V N 5.997 125.921 119.914 0.016 0.000 2.443 71 V HA 0.285 4.407 4.120 0.004 0.000 0.293 71 V C -0.491 175.611 176.094 0.013 0.000 1.021 71 V CA -0.546 61.772 62.300 0.031 0.000 0.848 71 V CB 1.304 33.152 31.823 0.042 0.000 0.998 71 V HN 0.751 nan 8.190 nan 0.000 0.424 72 Q N 4.534 124.341 119.800 0.012 0.000 2.511 72 Q HA 0.791 5.134 4.340 0.004 0.000 0.289 72 Q C -1.587 174.419 176.000 0.011 0.000 1.021 72 Q CA -1.033 54.773 55.803 0.005 0.000 0.785 72 Q CB 3.050 31.783 28.738 -0.008 0.000 1.472 72 Q HN 0.543 nan 8.270 nan 0.000 0.411 73 M N 1.400 121.001 119.600 0.002 0.000 2.383 73 M HA 0.430 4.912 4.480 0.004 0.000 0.325 73 M C -1.726 174.570 176.300 -0.006 0.000 1.092 73 M CA -0.505 54.793 55.300 -0.004 0.000 0.961 73 M CB 1.982 34.572 32.600 -0.017 0.000 1.672 73 M HN 0.769 nan 8.290 nan 0.000 0.438 74 D N 2.804 123.201 120.400 -0.007 0.000 2.602 74 D HA 0.288 4.930 4.640 0.004 0.000 0.245 74 D C -1.074 175.218 176.300 -0.012 0.000 1.325 74 D CA -0.179 53.816 54.000 -0.007 0.000 0.952 74 D CB 0.878 41.676 40.800 -0.003 0.000 1.317 74 D HN 0.566 nan 8.370 nan 0.000 0.577 75 K N 2.838 123.230 120.400 -0.013 0.000 3.150 75 K HA -0.151 4.171 4.320 0.004 0.000 0.267 75 K C 0.915 177.502 176.600 -0.021 0.000 1.028 75 K CA 0.845 57.122 56.287 -0.015 0.000 0.753 75 K CB -1.376 31.115 32.500 -0.014 0.000 1.288 75 K HN 0.909 nan 8.250 nan 0.000 0.473 76 G N -0.850 107.933 108.800 -0.028 0.000 2.225 76 G HA2 -0.279 3.683 3.960 0.004 0.000 0.254 76 G HA3 -0.279 3.683 3.960 0.004 0.000 0.254 76 G C 0.085 174.959 174.900 -0.043 0.000 0.988 76 G CA 0.181 45.256 45.100 -0.041 0.000 0.625 76 G HN 0.270 nan 8.290 nan 0.000 0.527 77 I N 2.067 122.620 120.570 -0.029 0.000 2.315 77 I HA 0.379 4.552 4.170 0.004 0.000 0.291 77 I C 0.420 176.534 176.117 -0.004 0.000 1.006 77 I CA -1.088 60.198 61.300 -0.023 0.000 1.265 77 I CB 1.222 39.203 38.000 -0.031 0.000 1.387 77 I HN 0.067 nan 8.210 nan 0.000 0.475 78 L N 7.895 129.131 121.223 0.022 0.000 2.281 78 L HA 0.329 4.671 4.340 0.004 0.000 0.285 78 L C 0.204 177.127 176.870 0.087 0.000 1.074 78 L CA 0.295 55.172 54.840 0.061 0.000 0.817 78 L CB 0.939 43.057 42.059 0.098 0.000 1.168 78 L HN 0.745 nan 8.230 nan 0.000 0.434 79 S N 5.850 121.598 115.700 0.081 0.000 2.578 79 S HA 0.769 5.242 4.470 0.004 0.000 0.301 79 S C -0.411 174.256 174.600 0.112 0.000 1.091 79 S CA -0.839 57.429 58.200 0.113 0.000 1.032 79 S CB 2.298 65.600 63.200 0.170 0.000 1.064 79 S HN 0.514 nan 8.310 nan 0.000 0.508 80 I N 2.343 123.006 120.570 0.155 0.000 2.468 80 I HA 0.521 4.693 4.170 0.004 0.000 0.284 80 I C -0.198 176.026 176.117 0.178 0.000 1.038 80 I CA -0.659 60.750 61.300 0.181 0.000 1.083 80 I CB 1.505 39.658 38.000 0.255 0.000 1.223 80 I HN 0.818 nan 8.210 nan 0.000 0.443 81 R N 4.340 124.827 120.500 -0.021 0.000 2.799 81 R HA 0.983 5.325 4.340 0.004 0.000 0.270 81 R C -0.625 175.270 176.300 -0.675 0.000 1.010 81 R CA -0.940 54.889 56.100 -0.452 0.000 0.916 81 R CB 2.645 32.578 30.300 -0.613 0.000 1.228 81 R HN 0.679 nan 8.270 nan 0.000 0.469 82 G N 0.114 108.101 108.800 -1.355 0.000 2.336 82 G HA2 0.206 4.168 3.960 0.004 0.000 0.286 82 G HA3 0.206 4.168 3.960 0.004 0.000 0.286 82 G C -1.851 172.548 174.900 -0.835 0.000 1.269 82 G CA -0.692 43.916 45.100 -0.821 0.000 0.873 82 G HN 0.645 nan 8.290 nan 0.000 0.494 83 E N -0.089 120.025 120.200 -0.143 0.000 2.274 83 E HA 0.468 4.820 4.350 0.004 0.000 0.269 83 E C -0.666 176.157 176.600 0.373 0.000 0.891 83 E CA -0.707 55.765 56.400 0.120 0.000 0.784 83 E CB 1.787 31.515 29.700 0.045 0.000 1.225 83 E HN 0.571 nan 8.360 nan 0.000 0.412 84 R N 3.966 124.817 120.500 0.586 0.000 2.312 84 R HA 0.271 4.613 4.340 0.004 0.000 0.311 84 R C -0.549 175.934 176.300 0.305 0.000 1.004 84 R CA -0.578 55.791 56.100 0.448 0.000 0.902 84 R CB 0.691 31.288 30.300 0.494 0.000 1.073 84 R HN 0.303 nan 8.270 nan 0.000 0.457 85 K N 1.416 121.917 120.400 0.169 0.000 2.090 85 K HA 0.297 4.619 4.320 0.004 0.000 0.249 85 K C -0.523 175.988 176.600 -0.149 0.000 0.995 85 K CA -0.486 55.841 56.287 0.067 0.000 0.914 85 K CB 1.812 34.330 32.500 0.030 0.000 1.057 85 K HN 0.574 nan 8.250 nan 0.000 0.462 86 S N 0.246 115.678 115.700 -0.448 0.000 2.548 86 S HA 0.207 4.679 4.470 0.004 0.000 0.276 86 S C 0.157 174.472 174.600 -0.475 0.000 1.129 86 S CA -0.559 57.261 58.200 -0.633 0.000 0.931 86 S CB 1.078 63.483 63.200 -1.325 0.000 1.068 86 S HN 0.477 nan 8.310 nan 0.000 0.480 87 E N 1.816 121.863 120.200 -0.256 0.000 2.219 87 E HA -0.133 4.219 4.350 0.004 0.000 0.198 87 E C 1.874 178.366 176.600 -0.179 0.000 0.998 87 E CA 1.727 58.080 56.400 -0.078 0.000 0.818 87 E CB -0.123 29.634 29.700 0.095 0.000 0.741 87 E HN 0.714 nan 8.360 nan 0.000 0.477 88 S N -0.197 115.133 115.700 -0.617 0.000 2.547 88 S HA -0.093 4.379 4.470 0.004 0.000 0.235 88 S C 1.779 175.968 174.600 -0.685 0.000 0.980 88 S CA 0.852 58.279 58.200 -1.288 0.000 0.941 88 S CB -0.297 62.208 63.200 -1.158 0.000 0.763 88 S HN 0.279 nan 8.310 nan 0.000 0.532 89 S N -0.110 115.344 115.700 -0.411 0.000 2.528 89 S HA 0.134 4.606 4.470 0.004 0.000 0.219 89 S C 0.549 175.110 174.600 -0.066 0.000 0.985 89 S CA -0.178 57.929 58.200 -0.155 0.000 0.914 89 S CB -0.422 62.746 63.200 -0.052 0.000 0.776 89 S HN 0.373 nan 8.310 nan 0.000 0.526 90 T N 3.185 117.713 114.554 -0.042 0.000 2.743 90 T HA 0.392 4.744 4.350 0.004 0.000 0.292 90 T C -0.499 174.297 174.700 0.161 0.000 0.972 90 T CA -0.350 61.781 62.100 0.051 0.000 0.967 90 T CB 0.692 69.589 68.868 0.049 0.000 0.926 90 T HN 0.437 nan 8.240 nan 0.000 0.459 91 E N 1.412 121.686 120.200 0.124 0.000 2.389 91 E HA -0.207 4.145 4.350 0.004 0.000 0.243 91 E C 0.934 177.702 176.600 0.280 0.000 1.154 91 E CA 0.396 56.889 56.400 0.154 0.000 0.723 91 E CB -1.627 28.145 29.700 0.121 0.000 1.261 91 E HN 0.702 nan 8.360 nan 0.000 0.390 92 T N 0.575 115.246 114.554 0.195 0.000 2.737 92 T HA -0.260 4.092 4.350 0.004 0.000 0.269 92 T C 1.674 176.527 174.700 0.255 0.000 1.040 92 T CA 1.724 63.923 62.100 0.165 0.000 1.142 92 T CB -0.163 68.711 68.868 0.010 0.000 0.861 92 T HN 0.532 nan 8.240 nan 0.000 0.456 93 E N 1.880 122.177 120.200 0.162 0.000 2.338 93 E HA -0.147 4.205 4.350 0.004 0.000 0.197 93 E C 1.803 178.475 176.600 0.121 0.000 1.007 93 E CA 0.863 57.333 56.400 0.117 0.000 0.849 93 E CB -0.362 29.379 29.700 0.067 0.000 0.774 93 E HN 0.462 nan 8.360 nan 0.000 0.506 94 R N -0.168 120.414 120.500 0.137 0.000 2.307 94 R HA 0.149 4.491 4.340 0.004 0.000 0.199 94 R C 0.095 176.340 176.300 -0.092 0.000 1.000 94 R CA -0.021 56.077 56.100 -0.003 0.000 1.023 94 R CB -0.136 30.113 30.300 -0.086 0.000 0.908 94 R HN 0.084 nan 8.270 nan 0.000 0.473 95 F N 0.720 120.662 119.950 -0.013 0.000 2.438 95 F HA -0.010 4.518 4.527 0.002 0.000 0.356 95 F C 1.728 177.523 175.800 -0.008 0.000 1.099 95 F CA -0.157 57.835 58.000 -0.014 0.000 1.185 95 F CB 1.353 40.342 39.000 -0.017 0.000 1.115 95 F HN -0.047 nan 8.300 nan 0.000 0.526 96 S N 2.913 118.674 115.700 0.102 0.000 2.503 96 S HA 0.121 4.593 4.470 0.004 0.000 0.217 96 S C 0.375 175.030 174.600 0.093 0.000 0.999 96 S CA -0.332 57.911 58.200 0.072 0.000 0.914 96 S CB -0.050 63.163 63.200 0.021 0.000 0.782 96 S HN 0.720 nan 8.310 nan 0.000 0.520 97 R N -0.235 120.351 120.500 0.142 0.000 2.626 97 R HA 0.698 5.040 4.340 0.004 0.000 0.274 97 R C -1.998 174.397 176.300 0.158 0.000 1.031 97 R CA -0.873 55.298 56.100 0.118 0.000 0.898 97 R CB 0.919 31.263 30.300 0.073 0.000 1.222 97 R HN 0.208 nan 8.270 nan 0.000 0.455 98 I N 2.779 123.393 120.570 0.073 0.000 2.476 98 I HA 0.248 4.420 4.170 0.004 0.000 0.281 98 I C -0.032 176.088 176.117 0.005 0.000 1.040 98 I CA -0.335 60.968 61.300 0.006 0.000 1.094 98 I CB 2.136 40.089 38.000 -0.079 0.000 1.219 98 I HN 0.866 nan 8.210 nan 0.000 0.450 99 E N 3.789 123.992 120.200 0.004 0.000 2.485 99 E HA 0.207 4.559 4.350 0.004 0.000 0.213 99 E C 0.133 176.725 176.600 -0.012 0.000 0.923 99 E CA -0.200 56.203 56.400 0.005 0.000 1.054 99 E CB 0.761 30.470 29.700 0.015 0.000 1.077 99 E HN 0.454 nan 8.360 nan 0.000 0.509 100 R N 1.949 122.428 120.500 -0.036 0.000 2.347 100 R HA 0.261 4.603 4.340 0.004 0.000 0.304 100 R C -0.113 176.142 176.300 -0.074 0.000 1.072 100 R CA -0.022 56.031 56.100 -0.079 0.000 0.980 100 R CB 0.758 30.990 30.300 -0.113 0.000 0.986 100 R HN -0.079 nan 8.270 nan 0.000 0.448 101 R N 2.978 123.359 120.500 -0.199 0.000 2.459 101 R HA 0.273 4.615 4.340 0.004 0.000 0.281 101 R C -0.474 175.360 176.300 -0.777 0.000 1.050 101 R CA -0.221 55.679 56.100 -0.334 0.000 1.055 101 R CB 0.710 30.893 30.300 -0.195 0.000 1.045 101 R HN 0.646 nan 8.270 nan 0.000 0.495 102 Y N -1.738 118.029 120.300 -0.889 0.000 2.958 102 Y HA 0.710 5.261 4.550 0.002 0.000 0.315 102 Y C 0.077 175.776 175.900 -0.336 0.000 1.541 102 Y CA -0.687 56.858 58.100 -0.925 0.000 1.087 102 Y CB 0.627 38.829 38.460 -0.429 0.000 1.593 102 Y HN 0.816 nan 8.280 nan 0.000 0.446 103 G N 0.632 109.473 108.800 0.069 0.000 2.466 103 G HA2 0.244 4.206 3.960 0.004 0.000 0.316 103 G HA3 0.244 4.206 3.960 0.004 0.000 0.316 103 G C -0.854 174.328 174.900 0.470 0.000 1.270 103 G CA -0.623 44.568 45.100 0.151 0.000 0.982 103 G HN 1.543 nan 8.290 nan 0.000 0.506 104 S N -0.495 115.369 115.700 0.275 0.000 2.580 104 S HA 0.785 5.257 4.470 0.004 0.000 0.274 104 S C -0.123 174.607 174.600 0.216 0.000 1.329 104 S CA 0.590 58.870 58.200 0.133 0.000 1.036 104 S CB 0.842 64.047 63.200 0.009 0.000 0.919 104 S HN 1.884 nan 8.310 nan 0.000 0.515 105 F N -1.451 118.518 119.950 0.031 0.000 2.629 105 F HA 0.693 5.222 4.527 0.004 0.000 0.316 105 F C -0.483 175.296 175.800 -0.035 0.000 1.081 105 F CA -1.175 56.742 58.000 -0.139 0.000 0.954 105 F CB 1.511 40.195 39.000 -0.526 0.000 1.337 105 F HN 0.841 nan 8.300 nan 0.000 0.474 106 H N 1.294 120.343 119.070 -0.034 0.000 3.093 106 H HA 0.390 4.949 4.556 0.004 0.000 0.311 106 H C -1.225 174.050 175.328 -0.089 0.000 1.294 106 H CA -0.952 55.042 56.048 -0.090 0.000 1.628 106 H CB 0.547 30.232 29.762 -0.128 0.000 1.874 106 H HN 0.560 nan 8.280 nan 0.000 0.574 107 R N 3.379 123.968 120.500 0.149 0.000 2.349 107 R HA 0.444 4.786 4.340 0.004 0.000 0.299 107 R C -0.294 175.808 176.300 -0.330 0.000 1.027 107 R CA -0.517 55.488 56.100 -0.159 0.000 0.958 107 R CB 1.238 31.545 30.300 0.012 0.000 1.047 107 R HN 0.664 nan 8.270 nan 0.000 0.468 108 R N 1.881 121.928 120.500 -0.756 0.000 2.686 108 R HA 0.556 4.898 4.340 0.004 0.000 0.286 108 R C -0.993 174.664 176.300 -1.071 0.000 0.969 108 R CA -0.558 55.154 56.100 -0.648 0.000 0.898 108 R CB 1.668 31.714 30.300 -0.423 0.000 1.183 108 R HN 0.317 nan 8.270 nan 0.000 0.456 109 F N 0.293 120.217 119.950 -0.043 0.000 2.578 109 F HA 0.503 5.032 4.527 0.004 0.000 0.311 109 F C -0.128 175.630 175.800 -0.070 0.000 1.094 109 F CA -1.041 56.927 58.000 -0.053 0.000 0.923 109 F CB 2.186 41.155 39.000 -0.052 0.000 1.230 109 F HN 0.543 nan 8.300 nan 0.000 0.450 110 A N 4.713 127.585 122.820 0.087 0.000 2.621 110 A HA 0.621 4.943 4.320 0.004 0.000 0.329 110 A C -0.392 177.189 177.584 -0.006 0.000 1.458 110 A CA -0.371 51.674 52.037 0.014 0.000 1.052 110 A CB -0.477 18.523 19.000 0.000 0.000 1.142 110 A HN 0.763 nan 8.150 nan 0.000 0.523 111 L N 2.544 123.726 121.223 -0.069 0.000 2.453 111 L HA 0.294 4.637 4.340 0.004 0.000 0.261 111 L C -1.821 174.946 176.870 -0.173 0.000 1.179 111 L CA -1.802 52.914 54.840 -0.207 0.000 0.813 111 L CB 0.591 42.405 42.059 -0.408 0.000 1.110 111 L HN 0.405 nan 8.230 nan 0.000 0.466 112 P HA 0.038 nan 4.420 nan 0.000 0.271 112 P C -0.208 177.069 177.300 -0.038 0.000 1.233 112 P CA -0.323 62.765 63.100 -0.021 0.000 0.789 112 P CB 0.481 32.272 31.700 0.151 0.000 0.951 113 D N -0.327 120.080 120.400 0.012 0.000 2.265 113 D HA -0.137 4.505 4.640 0.004 0.000 0.208 113 D C 1.695 178.022 176.300 0.044 0.000 0.977 113 D CA 1.510 55.518 54.000 0.014 0.000 0.871 113 D CB -0.519 40.296 40.800 0.024 0.000 0.925 113 D HN 0.393 nan 8.370 nan 0.000 0.485 114 S N -0.036 115.728 115.700 0.106 0.000 2.474 114 S HA 0.044 4.516 4.470 0.004 0.000 0.235 114 S C 1.218 175.947 174.600 0.215 0.000 0.997 114 S CA 0.250 58.548 58.200 0.163 0.000 0.949 114 S CB -0.221 63.110 63.200 0.218 0.000 0.766 114 S HN 0.221 nan 8.310 nan 0.000 0.517 115 A N 2.332 125.226 122.820 0.124 0.000 2.484 115 A HA 0.267 4.590 4.320 0.004 0.000 0.268 115 A C 0.113 177.718 177.584 0.034 0.000 1.114 115 A CA -0.284 51.769 52.037 0.025 0.000 0.780 115 A CB -0.161 18.612 19.000 -0.379 0.000 1.061 115 A HN 0.300 nan 8.150 nan 0.000 0.505 116 D N 3.532 123.982 120.400 0.084 0.000 2.383 116 D HA 0.326 4.969 4.640 0.004 0.000 0.245 116 D C 1.350 177.666 176.300 0.026 0.000 1.263 116 D CA 0.667 54.697 54.000 0.051 0.000 0.936 116 D CB 0.672 41.510 40.800 0.065 0.000 1.053 116 D HN 0.539 nan 8.370 nan 0.000 0.507 117 A N 4.099 126.922 122.820 0.005 0.000 2.093 117 A HA -0.195 4.128 4.320 0.004 0.000 0.222 117 A C 1.488 179.075 177.584 0.005 0.000 1.162 117 A CA 1.234 53.269 52.037 -0.003 0.000 0.655 117 A CB -0.009 18.987 19.000 -0.008 0.000 0.805 117 A HN 0.552 nan 8.150 nan 0.000 0.461 118 D N -1.073 119.334 120.400 0.012 0.000 2.328 118 D HA 0.118 4.760 4.640 0.004 0.000 0.221 118 D C 1.275 177.584 176.300 0.015 0.000 1.072 118 D CA 0.912 54.919 54.000 0.011 0.000 0.850 118 D CB 0.176 40.983 40.800 0.011 0.000 0.922 118 D HN 0.472 nan 8.370 nan 0.000 0.516 119 G N 0.326 109.139 108.800 0.022 0.000 3.519 119 G HA2 0.200 4.162 3.960 0.004 0.000 0.269 119 G HA3 0.200 4.162 3.960 0.004 0.000 0.269 119 G C 0.587 175.501 174.900 0.024 0.000 1.028 119 G CA -0.285 44.830 45.100 0.025 0.000 0.809 119 G HN 0.106 nan 8.290 nan 0.000 0.521 120 I N 2.998 123.579 120.570 0.019 0.000 2.618 120 I HA 0.194 4.366 4.170 0.004 0.000 0.284 120 I C 0.863 176.986 176.117 0.011 0.000 1.146 120 I CA 0.191 61.502 61.300 0.017 0.000 1.425 120 I CB 0.976 38.983 38.000 0.011 0.000 1.383 120 I HN 0.084 nan 8.210 nan 0.000 0.562 121 T N 2.916 117.474 114.554 0.008 0.000 2.942 121 T HA 0.868 5.220 4.350 0.004 0.000 0.289 121 T C -0.539 174.162 174.700 0.002 0.000 1.044 121 T CA -0.958 61.144 62.100 0.003 0.000 1.023 121 T CB 2.183 71.049 68.868 -0.003 0.000 1.123 121 T HN 0.720 nan 8.240 nan 0.000 0.512 122 A N 0.439 123.262 122.820 0.006 0.000 2.437 122 A HA 0.866 5.188 4.320 0.004 0.000 0.293 122 A C -0.676 176.918 177.584 0.016 0.000 1.038 122 A CA -0.643 51.400 52.037 0.010 0.000 0.708 122 A CB 1.014 20.026 19.000 0.020 0.000 1.251 122 A HN 1.682 nan 8.150 nan 0.000 0.409 123 A N 1.259 124.089 122.820 0.018 0.000 2.520 123 A HA 0.906 5.228 4.320 0.004 0.000 0.298 123 A C -0.108 177.498 177.584 0.036 0.000 1.051 123 A CA 0.018 52.071 52.037 0.026 0.000 0.690 123 A CB 1.527 20.539 19.000 0.020 0.000 1.281 123 A HN 2.111 nan 8.150 nan 0.000 0.402 124 G N 0.149 108.975 108.800 0.042 0.000 2.481 124 G HA2 0.697 4.659 3.960 0.004 0.000 0.315 124 G HA3 0.697 4.659 3.960 0.004 0.000 0.315 124 G C -0.720 174.209 174.900 0.048 0.000 1.231 124 G CA -0.756 44.374 45.100 0.050 0.000 0.968 124 G HN 1.006 nan 8.290 nan 0.000 0.482 125 R N 0.364 120.896 120.500 0.053 0.000 2.535 125 R HA 0.308 4.650 4.340 0.004 0.000 0.274 125 R C -0.101 176.227 176.300 0.046 0.000 1.090 125 R CA -0.575 55.552 56.100 0.046 0.000 0.930 125 R CB 0.486 30.813 30.300 0.045 0.000 1.223 125 R HN 0.717 nan 8.270 nan 0.000 0.441 126 N N 2.927 121.650 118.700 0.039 0.000 2.716 126 N HA -0.258 4.484 4.740 0.004 0.000 0.250 126 N C 0.544 176.080 175.510 0.044 0.000 1.033 126 N CA 1.125 54.197 53.050 0.037 0.000 0.727 126 N CB -0.608 37.898 38.487 0.032 0.000 0.950 126 N HN 1.064 nan 8.380 nan 0.000 0.541 127 G N -2.546 106.285 108.800 0.051 0.000 2.199 127 G HA2 -0.306 3.656 3.960 0.004 0.000 0.254 127 G HA3 -0.306 3.656 3.960 0.004 0.000 0.254 127 G C 0.076 175.013 174.900 0.061 0.000 0.982 127 G CA 0.202 45.337 45.100 0.060 0.000 0.632 127 G HN 0.397 nan 8.290 nan 0.000 0.529 128 V N 1.551 121.503 119.914 0.062 0.000 2.370 128 V HA 0.666 4.788 4.120 0.004 0.000 0.279 128 V C 0.253 176.394 176.094 0.078 0.000 1.029 128 V CA -0.709 61.636 62.300 0.075 0.000 0.870 128 V CB 1.535 33.411 31.823 0.089 0.000 0.984 128 V HN 0.414 nan 8.190 nan 0.000 0.451 129 L N 5.112 126.376 121.223 0.068 0.000 2.276 129 L HA 0.514 4.856 4.340 0.004 0.000 0.286 129 L C 0.033 176.930 176.870 0.044 0.000 1.061 129 L CA 0.363 55.236 54.840 0.055 0.000 0.807 129 L CB 1.247 43.335 42.059 0.048 0.000 1.177 129 L HN 0.770 nan 8.230 nan 0.000 0.429 130 E N 5.499 125.713 120.200 0.023 0.000 2.129 130 E HA 0.429 4.781 4.350 0.004 0.000 0.268 130 E C -1.342 175.211 176.600 -0.079 0.000 0.900 130 E CA -0.474 55.895 56.400 -0.053 0.000 0.755 130 E CB 0.905 30.612 29.700 0.011 0.000 1.117 130 E HN 0.630 nan 8.360 nan 0.000 0.410 131 I N 4.758 125.248 120.570 -0.133 0.000 2.362 131 I HA 0.407 4.580 4.170 0.004 0.000 0.289 131 I C -0.053 176.015 176.117 -0.081 0.000 0.994 131 I CA -0.679 60.577 61.300 -0.073 0.000 1.158 131 I CB 1.459 39.430 38.000 -0.047 0.000 1.315 131 I HN 0.351 nan 8.210 nan 0.000 0.451 132 R N 7.147 127.631 120.500 -0.026 0.000 2.494 132 R HA 0.740 5.082 4.340 0.004 0.000 0.305 132 R C -1.117 175.220 176.300 0.062 0.000 0.959 132 R CA -0.692 55.422 56.100 0.023 0.000 0.864 132 R CB 2.234 32.528 30.300 -0.010 0.000 1.159 132 R HN 0.548 nan 8.270 nan 0.000 0.446 133 I N 4.126 124.784 120.570 0.147 0.000 2.497 133 I HA 0.306 4.478 4.170 0.004 0.000 0.284 133 I C -2.342 173.926 176.117 0.252 0.000 1.060 133 I CA -2.589 58.804 61.300 0.157 0.000 1.071 133 I CB 2.217 40.296 38.000 0.132 0.000 1.216 133 I HN 0.287 nan 8.210 nan 0.000 0.442 134 P HA 0.143 nan 4.420 nan 0.000 0.272 134 P C -0.879 176.546 177.300 0.209 0.000 1.230 134 P CA -0.298 62.908 63.100 0.177 0.000 0.788 134 P CB 0.684 32.440 31.700 0.094 0.000 0.949 135 K N 1.900 122.407 120.400 0.179 0.000 2.218 135 K HA 0.255 4.577 4.320 0.004 0.000 0.276 135 K C 0.613 177.277 176.600 0.107 0.000 1.022 135 K CA -0.511 55.881 56.287 0.175 0.000 0.946 135 K CB 0.602 33.163 32.500 0.103 0.000 1.000 135 K HN 0.339 nan 8.250 nan 0.000 0.468 136 R N 2.113 122.673 120.500 0.100 0.000 2.619 136 R HA -0.093 4.249 4.340 0.004 0.000 0.268 136 R C -1.496 174.833 176.300 0.049 0.000 0.990 136 R CA -0.782 55.357 56.100 0.064 0.000 1.092 136 R CB -0.277 30.058 30.300 0.057 0.000 0.935 136 R HN 0.489 nan 8.270 nan 0.000 0.415 137 P HA -0.144 nan 4.420 nan 0.000 0.215 137 P C -0.246 177.069 177.300 0.025 0.000 1.153 137 P CA 1.392 64.508 63.100 0.026 0.000 0.853 137 P CB 0.327 32.039 31.700 0.021 0.000 0.788 138 A N 0.000 122.835 122.820 0.026 0.000 2.254 138 A HA 0.000 4.322 4.320 0.004 0.000 0.244 138 A CA 0.000 52.051 52.037 0.023 0.000 0.836 138 A CB 0.000 19.011 19.000 0.018 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486