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 1kaw_1_C DATA FIRST_RESID 3 DATA SEQUENCE RGVNKVILVG NLGQDPEVRY MXXXXAVANI TLATSESXXX XXXXXXXEQT DATA SEQUENCE EWHRVVLFGK LAEVASEYLR KGSQVYIEGQ LRTRKWTDQS GQDRYTTEVV DATA SEQUENCE VNVGGTMQML 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.307 176.300 0.011 0.000 0.893 3 R CA 0.000 56.106 56.100 0.011 0.000 0.921 3 R CB 0.000 30.306 30.300 0.010 0.000 0.687 4 G N 1.320 110.126 108.800 0.010 0.000 2.801 4 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 4 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 4 G C -0.625 174.280 174.900 0.010 0.000 1.385 4 G CA -0.053 45.052 45.100 0.009 0.000 0.894 4 G HN 0.192 nan 8.290 nan 0.000 0.562 5 V N 0.812 120.731 119.914 0.009 0.000 2.789 5 V HA 0.706 4.826 4.120 0.000 0.000 0.311 5 V C -0.225 175.873 176.094 0.008 0.000 1.073 5 V CA -0.542 61.763 62.300 0.008 0.000 0.921 5 V CB 2.119 33.946 31.823 0.007 0.000 1.009 5 V HN 1.125 nan 8.190 nan 0.000 0.426 6 N N 3.422 122.126 118.700 0.007 0.000 2.540 6 N HA 0.433 5.173 4.740 0.000 0.000 0.275 6 N C -1.222 174.287 175.510 -0.001 0.000 1.053 6 N CA -0.479 52.574 53.050 0.005 0.000 0.876 6 N CB 1.628 40.121 38.487 0.009 0.000 1.284 6 N HN 0.805 nan 8.380 nan 0.000 0.518 7 K N 2.232 122.628 120.400 -0.007 0.000 2.501 7 K HA 0.632 4.952 4.320 0.000 0.000 0.252 7 K C -1.737 174.844 176.600 -0.031 0.000 0.934 7 K CA -0.685 55.592 56.287 -0.015 0.000 0.797 7 K CB 1.791 34.286 32.500 -0.007 0.000 1.270 7 K HN 0.176 nan 8.250 nan 0.000 0.431 8 V N 5.206 125.088 119.914 -0.054 0.000 2.638 8 V HA 0.533 4.653 4.120 0.000 0.000 0.306 8 V C -0.738 175.275 176.094 -0.134 0.000 1.052 8 V CA -0.753 61.494 62.300 -0.088 0.000 0.885 8 V CB 1.781 33.545 31.823 -0.097 0.000 0.999 8 V HN 0.672 nan 8.190 nan 0.000 0.424 9 I N 5.348 125.824 120.570 -0.157 0.000 2.498 9 I HA 0.607 4.777 4.170 0.000 0.000 0.290 9 I C -1.257 174.695 176.117 -0.276 0.000 1.032 9 I CA -0.690 60.468 61.300 -0.237 0.000 1.073 9 I CB 2.072 39.993 38.000 -0.132 0.000 1.251 9 I HN 0.351 nan 8.210 nan 0.000 0.426 10 L N 6.478 127.469 121.223 -0.388 0.000 2.445 10 L HA 0.642 4.982 4.340 0.000 0.000 0.262 10 L C -1.124 175.558 176.870 -0.314 0.000 0.974 10 L CA -0.548 54.097 54.840 -0.325 0.000 0.822 10 L CB 2.456 44.290 42.059 -0.375 0.000 1.339 10 L HN 0.239 nan 8.230 nan 0.000 0.409 11 V N 2.501 122.309 119.914 -0.176 0.000 2.524 11 V HA 0.967 5.087 4.120 0.000 0.000 0.297 11 V C 0.016 176.069 176.094 -0.069 0.000 1.035 11 V CA -0.041 62.208 62.300 -0.084 0.000 0.867 11 V CB 1.192 33.028 31.823 0.021 0.000 1.004 11 V HN 0.899 nan 8.190 nan 0.000 0.426 12 G N 3.842 112.607 108.800 -0.060 0.000 2.554 12 G HA2 0.430 4.390 3.960 0.000 0.000 0.306 12 G HA3 0.430 4.390 3.960 0.000 0.000 0.306 12 G C -1.750 173.125 174.900 -0.042 0.000 1.320 12 G CA -0.767 44.295 45.100 -0.063 0.000 0.800 12 G HN 0.487 nan 8.290 nan 0.000 0.481 13 N N -0.097 118.569 118.700 -0.056 0.000 2.370 13 N HA 0.450 5.190 4.740 0.000 0.000 0.303 13 N C -0.177 175.335 175.510 0.005 0.000 1.103 13 N CA -0.629 52.409 53.050 -0.020 0.000 0.848 13 N CB 2.387 40.862 38.487 -0.020 0.000 1.235 13 N HN 0.282 nan 8.380 nan 0.000 0.496 14 L N 0.431 121.686 121.223 0.053 0.000 2.482 14 L HA 0.092 4.432 4.340 0.000 0.000 0.273 14 L C 1.748 178.731 176.870 0.188 0.000 1.228 14 L CA 0.097 55.001 54.840 0.108 0.000 0.827 14 L CB 0.339 42.450 42.059 0.086 0.000 1.099 14 L HN 0.791 nan 8.230 nan 0.000 0.494 15 G N 1.005 109.990 108.800 0.308 0.000 2.656 15 G HA2 0.139 4.099 3.960 0.000 0.000 0.211 15 G HA3 0.139 4.099 3.960 0.000 0.000 0.211 15 G C 0.071 175.079 174.900 0.180 0.000 1.137 15 G CA 0.148 45.510 45.100 0.436 0.000 0.802 15 G HN 0.689 nan 8.290 nan 0.000 0.527 16 Q N 0.319 120.191 119.800 0.119 0.000 2.479 16 Q HA 0.333 4.673 4.340 0.000 0.000 0.276 16 Q C -1.908 174.123 176.000 0.053 0.000 0.989 16 Q CA -1.105 54.734 55.803 0.061 0.000 0.864 16 Q CB 1.120 29.870 28.738 0.021 0.000 1.444 16 Q HN -0.072 nan 8.270 nan 0.000 0.388 17 D N 2.910 123.335 120.400 0.041 0.000 2.515 17 D HA -0.001 4.639 4.640 0.000 0.000 0.230 17 D C -1.872 174.447 176.300 0.031 0.000 1.181 17 D CA -0.009 54.013 54.000 0.037 0.000 0.875 17 D CB 0.125 40.943 40.800 0.029 0.000 1.213 17 D HN 0.398 nan 8.370 nan 0.000 0.478 18 P HA 0.033 nan 4.420 nan 0.000 0.268 18 P C -0.510 176.805 177.300 0.024 0.000 1.205 18 P CA 0.165 63.281 63.100 0.026 0.000 0.771 18 P CB 0.533 32.248 31.700 0.024 0.000 0.858 19 E N 1.315 121.528 120.200 0.021 0.000 2.490 19 E HA 0.201 4.551 4.350 0.000 0.000 0.232 19 E C -0.030 176.592 176.600 0.037 0.000 1.091 19 E CA -0.662 55.751 56.400 0.021 0.000 1.050 19 E CB 0.233 29.937 29.700 0.007 0.000 1.342 19 E HN 0.281 nan 8.360 nan 0.000 0.454 20 V N 0.240 120.190 119.914 0.060 0.000 2.686 20 V HA 0.456 4.576 4.120 0.000 0.000 0.295 20 V C 0.070 176.251 176.094 0.145 0.000 1.055 20 V CA -0.503 61.861 62.300 0.108 0.000 1.050 20 V CB 1.131 33.056 31.823 0.170 0.000 0.984 20 V HN 0.409 nan 8.190 nan 0.000 0.482 21 R N 3.048 123.658 120.500 0.183 0.000 2.531 21 R HA 0.426 4.766 4.340 0.000 0.000 0.293 21 R C -1.777 174.688 176.300 0.274 0.000 1.124 21 R CA -0.499 55.712 56.100 0.184 0.000 0.945 21 R CB 1.436 31.792 30.300 0.093 0.000 1.195 21 R HN 0.791 nan 8.270 nan 0.000 0.433 22 Y N 3.252 123.554 120.300 0.003 0.000 2.496 22 Y HA 0.119 4.669 4.550 -0.000 0.000 0.334 22 Y C 1.193 177.094 175.900 0.001 0.000 1.080 22 Y CA -0.299 57.802 58.100 0.003 0.000 1.355 22 Y CB 0.384 38.842 38.460 -0.004 0.000 1.193 22 Y HN 0.470 nan 8.280 nan 0.000 0.523 29 V N -0.581 119.330 119.914 -0.005 0.000 2.851 29 V HA 0.640 4.760 4.120 0.000 0.000 0.290 29 V C -0.086 176.038 176.094 0.049 0.000 1.330 29 V CA -0.066 62.291 62.300 0.095 0.000 0.944 29 V CB 1.328 33.259 31.823 0.181 0.000 1.090 29 V HN 2.139 nan 8.190 nan 0.000 0.436 30 A N 4.097 126.928 122.820 0.017 0.000 2.337 30 A HA 0.906 5.226 4.320 0.000 0.000 0.331 30 A C -0.495 177.079 177.584 -0.016 0.000 1.137 30 A CA -0.716 51.326 52.037 0.008 0.000 0.807 30 A CB 1.131 20.130 19.000 -0.002 0.000 1.250 30 A HN 0.763 nan 8.150 nan 0.000 0.468 31 N N 1.081 119.777 118.700 -0.007 0.000 2.354 31 N HA 0.594 5.334 4.740 0.000 0.000 0.287 31 N C -1.238 174.269 175.510 -0.004 0.000 1.016 31 N CA -0.132 52.905 53.050 -0.021 0.000 0.871 31 N CB 2.099 40.574 38.487 -0.020 0.000 1.299 31 N HN 0.751 nan 8.380 nan 0.000 0.482 32 I N -1.428 119.142 120.570 -0.001 0.000 2.769 32 I HA 0.487 4.657 4.170 0.000 0.000 0.298 32 I C -0.329 175.822 176.117 0.055 0.000 1.128 32 I CA -0.701 60.615 61.300 0.027 0.000 1.031 32 I CB 2.522 40.537 38.000 0.025 0.000 1.235 32 I HN 0.215 nan 8.210 nan 0.000 0.423 33 T N 6.648 121.262 114.554 0.101 0.000 3.053 33 T HA 0.403 4.753 4.350 0.000 0.000 0.363 33 T C -0.313 174.553 174.700 0.277 0.000 1.239 33 T CA -0.476 61.733 62.100 0.183 0.000 1.071 33 T CB 0.094 69.066 68.868 0.173 0.000 1.089 33 T HN 0.556 nan 8.240 nan 0.000 0.527 34 L N 3.734 125.078 121.223 0.202 0.000 2.439 34 L HA 0.597 4.937 4.340 0.000 0.000 0.269 34 L C 0.438 177.368 176.870 0.100 0.000 1.179 34 L CA -0.317 54.598 54.840 0.125 0.000 0.828 34 L CB 0.802 42.896 42.059 0.058 0.000 1.106 34 L HN 0.780 nan 8.230 nan 0.000 0.467 35 A N 2.101 124.829 122.820 -0.154 0.000 2.335 35 A HA 0.560 4.880 4.320 0.000 0.000 0.304 35 A C -0.233 177.140 177.584 -0.353 0.000 1.118 35 A CA -0.416 51.273 52.037 -0.580 0.000 0.757 35 A CB 1.292 19.473 19.000 -1.366 0.000 1.188 35 A HN 0.657 nan 8.150 nan 0.000 0.460 36 T N 0.875 115.283 114.554 -0.244 0.000 2.934 36 T HA 0.582 4.932 4.350 0.000 0.000 0.328 36 T C 0.224 174.839 174.700 -0.142 0.000 1.068 36 T CA -0.122 61.896 62.100 -0.137 0.000 1.018 36 T CB 0.123 68.973 68.868 -0.030 0.000 1.009 36 T HN 0.680 nan 8.240 nan 0.000 0.471 37 S N 3.689 119.294 115.700 -0.158 0.000 2.640 37 S HA 0.636 5.106 4.470 0.000 0.000 0.262 37 S C 0.005 174.565 174.600 -0.066 0.000 1.232 37 S CA -0.949 57.180 58.200 -0.119 0.000 0.988 37 S CB 0.767 63.897 63.200 -0.118 0.000 1.034 37 S HN 0.874 nan 8.310 nan 0.000 0.569 38 E N -1.053 119.117 120.200 -0.051 0.000 2.456 38 E HA 0.649 4.999 4.350 0.000 0.000 0.278 38 E C -1.176 175.408 176.600 -0.026 0.000 1.034 38 E CA -0.615 55.766 56.400 -0.031 0.000 0.846 38 E CB 2.172 31.858 29.700 -0.023 0.000 1.460 38 E HN 0.776 nan 8.360 nan 0.000 0.463 51 Q N 1.680 121.478 119.800 -0.004 0.000 2.300 51 Q HA -0.154 4.186 4.340 0.000 0.000 0.352 51 Q C -0.581 175.406 176.000 -0.022 0.000 1.238 51 Q CA 1.143 56.945 55.803 -0.001 0.000 1.080 51 Q CB -1.468 27.269 28.738 -0.002 0.000 1.325 51 Q HN 0.239 nan 8.270 nan 0.000 0.423 52 T N 1.178 115.711 114.554 -0.034 0.000 2.822 52 T HA 0.004 4.354 4.350 0.000 0.000 0.288 52 T C 0.303 174.918 174.700 -0.142 0.000 0.991 52 T CA 0.532 62.560 62.100 -0.120 0.000 1.176 52 T CB 0.418 69.209 68.868 -0.128 0.000 0.951 52 T HN 0.292 nan 8.240 nan 0.000 0.526 53 E N 1.807 121.867 120.200 -0.234 0.000 2.243 53 E HA 0.590 4.940 4.350 0.000 0.000 0.260 53 E C -1.226 175.108 176.600 -0.443 0.000 0.985 53 E CA -0.775 55.513 56.400 -0.187 0.000 0.858 53 E CB 1.015 30.630 29.700 -0.140 0.000 1.210 53 E HN 0.573 nan 8.360 nan 0.000 0.411 54 W N 0.009 121.202 121.300 -0.178 0.000 2.864 54 W HA 0.457 5.117 4.660 -0.000 0.000 0.343 54 W C -0.789 175.545 176.519 -0.308 0.000 1.109 54 W CA -0.432 56.831 57.345 -0.137 0.000 1.192 54 W CB 1.471 30.885 29.460 -0.077 0.000 1.426 54 W HN 0.506 nan 8.180 nan 0.000 0.529 55 H N 0.274 119.475 119.070 0.218 0.000 2.637 55 H HA 0.479 5.035 4.556 0.000 0.000 0.363 55 H C -0.748 174.633 175.328 0.089 0.000 1.131 55 H CA -1.142 54.966 56.048 0.100 0.000 1.183 55 H CB 1.973 31.749 29.762 0.023 0.000 1.637 55 H HN 0.163 nan 8.280 nan 0.000 0.531 56 R N 2.569 123.170 120.500 0.168 0.000 2.369 56 R HA 0.318 4.658 4.340 0.000 0.000 0.310 56 R C -1.234 175.089 176.300 0.038 0.000 1.141 56 R CA -0.401 55.745 56.100 0.075 0.000 1.116 56 R CB 0.153 30.471 30.300 0.029 0.000 1.135 56 R HN 0.296 nan 8.270 nan 0.000 0.529 57 V N 4.234 124.160 119.914 0.021 0.000 2.481 57 V HA 0.316 4.436 4.120 0.000 0.000 0.286 57 V C -0.052 175.990 176.094 -0.087 0.000 1.042 57 V CA -0.773 61.502 62.300 -0.041 0.000 0.928 57 V CB 1.813 33.611 31.823 -0.042 0.000 0.986 57 V HN 0.287 nan 8.190 nan 0.000 0.462 58 V N 6.317 126.131 119.914 -0.166 0.000 2.334 58 V HA 0.406 4.526 4.120 0.000 0.000 0.281 58 V C -0.205 175.691 176.094 -0.331 0.000 1.016 58 V CA -0.408 61.736 62.300 -0.261 0.000 0.832 58 V CB 1.312 32.888 31.823 -0.412 0.000 0.999 58 V HN 0.657 nan 8.190 nan 0.000 0.439 59 L N 5.881 126.981 121.223 -0.206 0.000 2.288 59 L HA 0.438 4.778 4.340 0.000 0.000 0.283 59 L C 0.302 177.141 176.870 -0.052 0.000 1.072 59 L CA -0.115 54.645 54.840 -0.133 0.000 0.862 59 L CB 0.220 42.246 42.059 -0.055 0.000 1.245 59 L HN 0.439 nan 8.230 nan 0.000 0.432 60 F N 1.450 121.378 119.950 -0.036 0.000 2.005 60 F HA 0.234 4.762 4.527 0.000 0.000 0.202 60 F C 1.955 177.716 175.800 -0.065 0.000 0.814 60 F CA 0.401 58.373 58.000 -0.047 0.000 1.157 60 F CB -0.731 38.247 39.000 -0.036 0.000 2.099 60 F HN 0.540 nan 8.300 nan 0.000 0.599 61 G N 0.951 109.868 108.800 0.195 0.000 2.475 61 G HA2 -0.358 3.602 3.960 0.000 0.000 1.007 61 G HA3 -0.358 3.602 3.960 0.000 0.000 1.007 61 G C 1.152 176.037 174.900 -0.025 0.000 1.361 61 G CA 1.059 46.178 45.100 0.031 0.000 0.856 61 G HN 0.645 nan 8.290 nan 0.000 0.569 62 K N -0.759 119.620 120.400 -0.035 0.000 2.103 62 K HA -0.045 4.275 4.320 0.000 0.000 0.207 62 K C 2.413 178.985 176.600 -0.047 0.000 1.048 62 K CA 1.736 57.989 56.287 -0.057 0.000 0.930 62 K CB -0.969 31.513 32.500 -0.030 0.000 0.716 62 K HN 0.328 nan 8.250 nan 0.000 0.444 63 L N 1.341 122.558 121.223 -0.011 0.000 2.369 63 L HA -0.125 4.215 4.340 0.000 0.000 0.220 63 L C 2.393 179.249 176.870 -0.022 0.000 1.119 63 L CA 1.712 56.552 54.840 -0.000 0.000 0.780 63 L CB -1.446 40.624 42.059 0.019 0.000 0.906 63 L HN 0.415 nan 8.230 nan 0.000 0.442 64 A N -1.173 121.617 122.820 -0.049 0.000 1.878 64 A HA -0.098 4.222 4.320 0.000 0.000 0.213 64 A C 2.034 179.558 177.584 -0.101 0.000 1.192 64 A CA 0.698 52.694 52.037 -0.068 0.000 0.619 64 A CB -0.209 18.739 19.000 -0.087 0.000 0.837 64 A HN 0.433 nan 8.150 nan 0.000 0.446 65 E N 0.253 120.358 120.200 -0.159 0.000 2.086 65 E HA -0.203 4.147 4.350 0.000 0.000 0.200 65 E C 2.091 178.603 176.600 -0.146 0.000 1.012 65 E CA 1.707 58.021 56.400 -0.143 0.000 0.812 65 E CB -0.720 28.897 29.700 -0.138 0.000 0.743 65 E HN 0.384 nan 8.360 nan 0.000 0.453 66 V N 1.806 121.633 119.914 -0.145 0.000 2.332 66 V HA -0.300 3.820 4.120 0.000 0.000 0.248 66 V C 2.538 178.510 176.094 -0.204 0.000 1.055 66 V CA 1.893 64.063 62.300 -0.217 0.000 1.038 66 V CB -0.968 30.850 31.823 -0.008 0.000 0.651 66 V HN 0.310 nan 8.190 nan 0.000 0.450 67 A N 0.795 123.568 122.820 -0.078 0.000 1.873 67 A HA -0.267 4.053 4.320 0.000 0.000 0.218 67 A C 2.512 180.066 177.584 -0.051 0.000 1.193 67 A CA 2.823 54.842 52.037 -0.030 0.000 0.629 67 A CB -0.974 18.020 19.000 -0.011 0.000 0.826 67 A HN 0.649 nan 8.150 nan 0.000 0.447 68 S N -0.009 115.658 115.700 -0.055 0.000 2.353 68 S HA -0.218 4.252 4.470 0.000 0.000 0.222 68 S C 1.778 176.313 174.600 -0.109 0.000 1.035 68 S CA 1.521 59.703 58.200 -0.031 0.000 1.025 68 S CB -0.594 62.633 63.200 0.046 0.000 0.902 68 S HN 0.543 nan 8.310 nan 0.000 0.440 69 E N 1.311 121.348 120.200 -0.272 0.000 2.065 69 E HA -0.164 4.186 4.350 0.000 0.000 0.201 69 E C 1.082 177.427 176.600 -0.425 0.000 1.016 69 E CA 1.891 57.975 56.400 -0.525 0.000 0.818 69 E CB -0.229 28.817 29.700 -1.091 0.000 0.749 69 E HN 0.948 nan 8.360 nan 0.000 0.453 70 Y N -3.304 117.017 120.300 0.035 0.000 2.825 70 Y HA 0.311 4.861 4.550 0.000 0.000 0.259 70 Y C 0.857 176.774 175.900 0.028 0.000 1.113 70 Y CA -0.619 57.499 58.100 0.029 0.000 1.241 70 Y CB -0.218 38.257 38.460 0.024 0.000 1.331 70 Y HN -0.082 nan 8.280 nan 0.000 0.570 71 L N 1.656 122.951 121.223 0.120 0.000 1.913 71 L HA 0.195 4.535 4.340 0.000 0.000 0.215 71 L C 1.036 177.955 176.870 0.081 0.000 1.117 71 L CA 1.598 56.497 54.840 0.099 0.000 0.798 71 L CB -0.564 41.533 42.059 0.064 0.000 0.893 71 L HN 0.482 nan 8.230 nan 0.000 0.440 72 R N 0.598 121.134 120.500 0.059 0.000 1.449 72 R HA -0.178 4.162 4.340 0.000 0.000 0.409 72 R C -0.137 176.195 176.300 0.054 0.000 1.293 72 R CA 0.519 56.651 56.100 0.053 0.000 1.031 72 R CB -0.998 29.336 30.300 0.057 0.000 3.144 72 R HN 0.448 nan 8.270 nan 0.000 0.495 73 K N 2.627 123.059 120.400 0.053 0.000 2.433 73 K HA -0.286 4.034 4.320 0.000 0.000 0.247 73 K C 1.167 177.802 176.600 0.058 0.000 1.047 73 K CA 2.564 58.887 56.287 0.060 0.000 1.122 73 K CB -0.561 31.972 32.500 0.055 0.000 0.719 73 K HN 1.209 nan 8.250 nan 0.000 0.443 74 G N 1.791 110.630 108.800 0.064 0.000 2.363 74 G HA2 -0.366 3.594 3.960 0.000 0.000 0.238 74 G HA3 -0.366 3.594 3.960 0.000 0.000 0.238 74 G C -0.015 174.910 174.900 0.042 0.000 1.062 74 G CA 0.615 45.746 45.100 0.052 0.000 0.629 74 G HN 1.330 nan 8.290 nan 0.000 0.514 75 S N 0.992 116.719 115.700 0.046 0.000 2.575 75 S HA 0.401 4.871 4.470 0.000 0.000 0.295 75 S C 0.229 174.851 174.600 0.036 0.000 1.267 75 S CA 0.855 59.081 58.200 0.043 0.000 1.074 75 S CB 1.511 64.744 63.200 0.054 0.000 0.829 75 S HN 1.214 nan 8.310 nan 0.000 0.497 76 Q N 2.449 122.267 119.800 0.030 0.000 2.293 76 Q HA 0.571 4.911 4.340 0.000 0.000 0.251 76 Q C -0.456 175.567 176.000 0.037 0.000 0.930 76 Q CA -0.468 55.349 55.803 0.024 0.000 0.893 76 Q CB 1.211 29.961 28.738 0.020 0.000 1.215 76 Q HN 1.100 nan 8.270 nan 0.000 0.425 77 V N 1.304 121.240 119.914 0.037 0.000 3.188 77 V HA 0.657 4.778 4.120 0.000 0.000 0.305 77 V C -1.891 174.251 176.094 0.081 0.000 1.232 77 V CA -1.114 61.221 62.300 0.058 0.000 1.043 77 V CB 1.579 33.425 31.823 0.038 0.000 1.068 77 V HN 0.854 nan 8.190 nan 0.000 0.439 78 Y N 1.951 122.243 120.300 -0.014 0.000 2.393 78 Y HA 0.878 5.428 4.550 -0.000 0.000 0.341 78 Y C -0.865 175.018 175.900 -0.027 0.000 0.988 78 Y CA -1.020 57.066 58.100 -0.024 0.000 1.078 78 Y CB 1.831 40.280 38.460 -0.019 0.000 1.203 78 Y HN 0.831 nan 8.280 nan 0.000 0.453 79 I N 4.920 125.111 120.570 -0.632 0.000 2.656 79 I HA 0.326 4.496 4.170 0.000 0.000 0.292 79 I C -1.265 174.562 176.117 -0.484 0.000 1.144 79 I CA -0.546 60.527 61.300 -0.379 0.000 1.038 79 I CB 2.339 40.202 38.000 -0.228 0.000 1.244 79 I HN 0.634 nan 8.210 nan 0.000 0.420 80 E N 3.490 123.557 120.200 -0.221 0.000 2.234 80 E HA 0.767 5.117 4.350 0.000 0.000 0.266 80 E C -0.712 175.838 176.600 -0.084 0.000 0.877 80 E CA -0.530 55.786 56.400 -0.140 0.000 0.758 80 E CB 2.262 31.971 29.700 0.015 0.000 1.170 80 E HN 0.790 nan 8.360 nan 0.000 0.415 81 G N 2.283 111.033 108.800 -0.084 0.000 2.664 81 G HA2 0.322 4.282 3.960 0.000 0.000 0.303 81 G HA3 0.322 4.282 3.960 0.000 0.000 0.303 81 G C -1.429 173.444 174.900 -0.046 0.000 1.243 81 G CA -0.563 44.501 45.100 -0.060 0.000 0.826 81 G HN 0.433 nan 8.290 nan 0.000 0.498 82 Q N -0.629 119.148 119.800 -0.038 0.000 2.433 82 Q HA 0.519 4.859 4.340 0.000 0.000 0.279 82 Q C -0.979 175.007 176.000 -0.023 0.000 1.105 82 Q CA -0.910 54.880 55.803 -0.021 0.000 0.815 82 Q CB 3.068 31.806 28.738 0.001 0.000 1.403 82 Q HN 0.344 nan 8.270 nan 0.000 0.435 83 L N 2.103 123.321 121.223 -0.009 0.000 2.313 83 L HA 0.381 4.721 4.340 0.000 0.000 0.282 83 L C -0.137 176.742 176.870 0.014 0.000 1.092 83 L CA 0.067 54.908 54.840 0.002 0.000 0.831 83 L CB 0.501 42.566 42.059 0.010 0.000 1.159 83 L HN 0.487 nan 8.230 nan 0.000 0.442 84 R N 2.314 122.823 120.500 0.015 0.000 2.502 84 R HA 0.393 4.733 4.340 0.000 0.000 0.300 84 R C -1.218 175.109 176.300 0.046 0.000 0.984 84 R CA -0.374 55.744 56.100 0.031 0.000 0.882 84 R CB 1.742 32.055 30.300 0.021 0.000 1.180 84 R HN 0.444 nan 8.270 nan 0.000 0.444 85 T N 5.371 119.969 114.554 0.074 0.000 2.809 85 T HA 0.365 4.715 4.350 0.000 0.000 0.296 85 T C -0.922 173.869 174.700 0.152 0.000 1.015 85 T CA -0.751 61.418 62.100 0.115 0.000 0.954 85 T CB 0.324 69.266 68.868 0.124 0.000 0.950 85 T HN 0.576 nan 8.240 nan 0.000 0.450 86 R N 2.546 123.132 120.500 0.144 0.000 2.460 86 R HA 0.585 4.925 4.340 0.000 0.000 0.303 86 R C -0.494 175.911 176.300 0.175 0.000 0.968 86 R CA -1.135 55.045 56.100 0.132 0.000 0.889 86 R CB 1.589 31.934 30.300 0.075 0.000 1.123 86 R HN 0.473 nan 8.270 nan 0.000 0.455 87 K N 2.825 123.260 120.400 0.057 0.000 2.183 87 K HA 0.299 4.619 4.320 0.000 0.000 0.274 87 K C -1.398 175.213 176.600 0.017 0.000 1.009 87 K CA -0.748 55.399 56.287 -0.232 0.000 0.888 87 K CB 0.961 32.910 32.500 -0.919 0.000 1.078 87 K HN 0.832 nan 8.250 nan 0.000 0.459 88 W N 3.446 124.600 121.300 -0.243 0.000 2.728 88 W HA 0.253 4.913 4.660 -0.000 0.000 0.324 88 W C -1.009 175.439 176.519 -0.118 0.000 1.012 88 W CA -0.814 56.448 57.345 -0.139 0.000 1.279 88 W CB 0.617 30.034 29.460 -0.071 0.000 1.289 88 W HN 0.714 nan 8.180 nan 0.000 0.418 89 T N 2.029 116.341 114.554 -0.404 0.000 2.928 89 T HA 0.173 4.523 4.350 0.000 0.000 0.305 89 T C 0.236 174.643 174.700 -0.489 0.000 1.035 89 T CA 0.107 61.938 62.100 -0.447 0.000 1.145 89 T CB 0.889 69.622 68.868 -0.225 0.000 0.963 89 T HN 0.622 nan 8.240 nan 0.000 0.545 90 D N 2.314 122.424 120.400 -0.484 0.000 2.487 90 D HA 0.170 4.810 4.640 0.000 0.000 0.262 90 D C 1.252 177.466 176.300 -0.144 0.000 1.130 90 D CA -0.845 52.972 54.000 -0.305 0.000 1.038 90 D CB 0.730 41.336 40.800 -0.324 0.000 1.142 90 D HN 0.560 nan 8.370 nan 0.000 0.575 91 Q N 0.115 119.872 119.800 -0.072 0.000 2.118 91 Q HA -0.149 4.191 4.340 0.000 0.000 0.211 91 Q C 1.820 177.789 176.000 -0.051 0.000 0.998 91 Q CA 1.771 57.550 55.803 -0.041 0.000 0.872 91 Q CB -0.629 28.100 28.738 -0.015 0.000 0.925 91 Q HN 0.460 nan 8.270 nan 0.000 0.414 92 S N -0.306 115.357 115.700 -0.061 0.000 2.653 92 S HA 0.096 4.566 4.470 0.000 0.000 0.233 92 S C 1.188 175.747 174.600 -0.068 0.000 0.970 92 S CA 0.612 58.779 58.200 -0.056 0.000 0.947 92 S CB -0.310 62.857 63.200 -0.054 0.000 0.771 92 S HN 0.682 nan 8.310 nan 0.000 0.538 93 G N 1.997 110.747 108.800 -0.084 0.000 2.168 93 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 93 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 93 G C -0.081 174.754 174.900 -0.109 0.000 0.997 93 G CA 0.385 45.432 45.100 -0.088 0.000 0.708 93 G HN 0.665 nan 8.290 nan 0.000 0.520 94 Q N 0.294 120.007 119.800 -0.145 0.000 2.235 94 Q HA 0.562 4.902 4.340 0.000 0.000 0.256 94 Q C -1.358 174.495 176.000 -0.246 0.000 0.951 94 Q CA -0.866 54.845 55.803 -0.153 0.000 0.890 94 Q CB 1.661 30.326 28.738 -0.122 0.000 1.279 94 Q HN 0.095 nan 8.270 nan 0.000 0.444 95 D N 2.625 122.909 120.400 -0.193 0.000 2.339 95 D HA 0.231 4.871 4.640 0.000 0.000 0.256 95 D C -0.517 175.645 176.300 -0.230 0.000 1.214 95 D CA 0.052 53.899 54.000 -0.256 0.000 0.877 95 D CB 0.556 41.269 40.800 -0.145 0.000 1.111 95 D HN 0.228 nan 8.370 nan 0.000 0.478 96 R N 2.214 122.438 120.500 -0.459 0.000 2.803 96 R HA 0.528 4.868 4.340 0.000 0.000 0.276 96 R C -0.918 175.457 176.300 0.125 0.000 0.978 96 R CA -0.858 55.110 56.100 -0.220 0.000 0.939 96 R CB 0.850 30.723 30.300 -0.713 0.000 1.179 96 R HN 0.341 nan 8.270 nan 0.000 0.472 97 Y N -1.076 119.367 120.300 0.237 0.000 2.462 97 Y HA 0.466 5.016 4.550 0.000 0.000 0.346 97 Y C 0.571 176.651 175.900 0.300 0.000 0.976 97 Y CA -0.929 57.355 58.100 0.305 0.000 1.044 97 Y CB 2.190 40.741 38.460 0.150 0.000 1.230 97 Y HN 0.471 nan 8.280 nan 0.000 0.455 98 T N 0.794 115.569 114.554 0.368 0.000 2.792 98 T HA 0.452 4.802 4.350 0.000 0.000 0.280 98 T C -0.773 173.995 174.700 0.114 0.000 0.990 98 T CA -0.394 61.802 62.100 0.160 0.000 0.960 98 T CB 0.813 69.665 68.868 -0.026 0.000 0.939 98 T HN 0.651 nan 8.240 nan 0.000 0.439 99 T N 4.978 119.583 114.554 0.086 0.000 2.749 99 T HA 0.522 4.872 4.350 0.000 0.000 0.287 99 T C -0.670 174.054 174.700 0.041 0.000 0.970 99 T CA -0.538 61.601 62.100 0.065 0.000 0.980 99 T CB 0.397 69.302 68.868 0.061 0.000 0.924 99 T HN 0.832 nan 8.240 nan 0.000 0.456 100 E N 1.633 121.848 120.200 0.024 0.000 2.433 100 E HA 0.651 5.001 4.350 0.000 0.000 0.273 100 E C -1.074 175.518 176.600 -0.013 0.000 0.950 100 E CA -1.304 55.098 56.400 0.004 0.000 0.796 100 E CB 1.548 31.226 29.700 -0.036 0.000 1.330 100 E HN 0.365 nan 8.360 nan 0.000 0.455 101 V N -0.781 119.114 119.914 -0.032 0.000 2.328 101 V HA 0.554 4.674 4.120 0.000 0.000 0.278 101 V C 0.074 176.094 176.094 -0.122 0.000 1.021 101 V CA -0.797 61.463 62.300 -0.066 0.000 0.838 101 V CB 0.611 32.388 31.823 -0.077 0.000 0.999 101 V HN 0.571 nan 8.190 nan 0.000 0.447 102 V N 3.557 123.388 119.914 -0.138 0.000 2.567 102 V HA 0.750 4.870 4.120 0.000 0.000 0.289 102 V C 0.171 176.164 176.094 -0.169 0.000 1.049 102 V CA -0.372 61.788 62.300 -0.235 0.000 0.969 102 V CB 1.465 33.158 31.823 -0.217 0.000 0.995 102 V HN 0.749 nan 8.190 nan 0.000 0.471 103 V N 4.452 124.241 119.914 -0.208 0.000 2.233 103 V HA 0.352 4.472 4.120 0.000 0.000 0.261 103 V C 0.551 176.657 176.094 0.019 0.000 1.076 103 V CA -0.242 62.010 62.300 -0.081 0.000 1.001 103 V CB -0.499 31.280 31.823 -0.074 0.000 1.206 103 V HN 1.006 nan 8.190 nan 0.000 0.468 104 N N 2.643 121.407 118.700 0.107 0.000 2.129 104 N HA 0.139 4.879 4.740 0.000 0.000 0.224 104 N C 0.568 176.152 175.510 0.124 0.000 1.039 104 N CA 1.101 54.301 53.050 0.250 0.000 1.101 104 N CB 0.357 39.020 38.487 0.294 0.000 1.401 104 N HN 0.459 nan 8.380 nan 0.000 0.582 105 V N -3.570 116.398 119.914 0.090 0.000 2.975 105 V HA 0.804 4.924 4.120 0.000 0.000 0.318 105 V C 1.191 177.312 176.094 0.044 0.000 1.077 105 V CA -0.041 62.292 62.300 0.055 0.000 1.000 105 V CB 0.580 32.427 31.823 0.040 0.000 1.066 105 V HN 0.845 nan 8.190 nan 0.000 0.452 106 G N 1.879 110.700 108.800 0.035 0.000 5.347 106 G HA2 -0.146 3.814 3.960 0.000 0.000 0.299 106 G HA3 -0.146 3.814 3.960 0.000 0.000 0.299 106 G C 1.011 175.931 174.900 0.033 0.000 1.492 106 G CA 0.238 45.356 45.100 0.031 0.000 0.991 106 G HN 2.230 nan 8.290 nan 0.000 0.749 107 G N 0.175 108.991 108.800 0.026 0.000 2.945 107 G HA2 0.492 4.452 3.960 0.000 0.000 0.248 107 G HA3 0.492 4.452 3.960 0.000 0.000 0.248 107 G C 0.444 175.366 174.900 0.036 0.000 1.250 107 G CA 2.184 47.295 45.100 0.020 0.000 0.886 107 G HN 2.094 nan 8.290 nan 0.000 0.609 108 T N -1.746 112.833 114.554 0.042 0.000 2.769 108 T HA 0.574 4.924 4.350 0.000 0.000 0.306 108 T C -0.914 173.827 174.700 0.068 0.000 1.400 108 T CA -0.884 61.256 62.100 0.067 0.000 1.007 108 T CB 1.731 70.662 68.868 0.105 0.000 1.392 108 T HN 0.643 nan 8.240 nan 0.000 0.500 109 M N 1.891 121.539 119.600 0.080 0.000 2.446 109 M HA 0.527 5.008 4.480 0.000 0.000 0.294 109 M C -1.869 174.497 176.300 0.110 0.000 1.158 109 M CA -0.386 54.962 55.300 0.079 0.000 0.899 109 M CB 2.181 34.807 32.600 0.044 0.000 1.687 109 M HN 0.970 nan 8.290 nan 0.000 0.455 110 Q N 3.174 123.053 119.800 0.132 0.000 2.296 110 Q HA 0.431 4.771 4.340 0.000 0.000 0.254 110 Q C -1.405 174.653 176.000 0.096 0.000 0.936 110 Q CA -0.280 55.589 55.803 0.110 0.000 0.834 110 Q CB 2.828 31.632 28.738 0.110 0.000 1.340 110 Q HN 0.764 nan 8.270 nan 0.000 0.428 111 M N 2.526 122.171 119.600 0.075 0.000 2.252 111 M HA 0.171 4.651 4.480 0.000 0.000 0.333 111 M C -0.852 175.474 176.300 0.043 0.000 1.111 111 M CA 0.534 55.872 55.300 0.063 0.000 1.140 111 M CB 0.329 32.965 32.600 0.059 0.000 1.538 111 M HN 0.423 nan 8.290 nan 0.000 0.448 112 L N 0.000 121.247 121.223 0.039 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.855 54.840 0.025 0.000 0.813 112 L CB 0.000 42.082 42.059 0.039 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502