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_B 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 3.691 3.960 -0.001 0.000 0.244 4 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 4 G C -0.626 174.280 174.900 0.010 0.000 1.385 4 G CA -0.054 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 0.811 120.730 119.914 0.009 0.000 2.789 5 V HA 0.706 4.825 4.120 -0.001 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 33.947 31.823 0.007 0.000 1.009 5 V HN 1.126 nan 8.190 nan 0.000 0.426 6 N N 3.418 122.123 118.700 0.007 0.000 2.540 6 N HA 0.433 5.172 4.740 -0.001 0.000 0.275 6 N C -1.223 174.287 175.510 -0.001 0.000 1.053 6 N CA -0.479 52.574 53.050 0.005 0.000 0.876 6 N CB 1.629 40.122 38.487 0.009 0.000 1.284 6 N HN 0.805 nan 8.380 nan 0.000 0.518 7 K N 2.233 122.629 120.400 -0.007 0.000 2.501 7 K HA 0.632 4.951 4.320 -0.001 0.000 0.252 7 K C -1.737 174.845 176.600 -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 34.287 32.500 -0.007 0.000 1.270 7 K HN 0.177 nan 8.250 nan 0.000 0.431 8 V N 5.204 125.086 119.914 -0.054 0.000 2.638 8 V HA 0.533 4.652 4.120 -0.001 0.000 0.306 8 V C -0.739 175.274 176.094 -0.134 0.000 1.052 8 V CA -0.753 61.494 62.300 -0.088 0.000 0.885 8 V CB 1.782 33.547 31.823 -0.097 0.000 0.999 8 V HN 0.672 nan 8.190 nan 0.000 0.424 9 I N 5.346 125.821 120.570 -0.157 0.000 2.498 9 I HA 0.607 4.776 4.170 -0.001 0.000 0.290 9 I C -1.258 174.694 176.117 -0.275 0.000 1.032 9 I CA -0.689 60.469 61.300 -0.236 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 6.480 127.471 121.223 -0.388 0.000 2.445 10 L HA 0.643 4.982 4.340 -0.001 0.000 0.262 10 L C -1.124 175.557 176.870 -0.314 0.000 0.974 10 L CA -0.549 54.096 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 2.499 122.308 119.914 -0.176 0.000 2.524 11 V HA 0.967 5.086 4.120 -0.001 0.000 0.297 11 V C 0.015 176.068 176.094 -0.069 0.000 1.035 11 V CA -0.041 62.209 62.300 -0.084 0.000 0.867 11 V CB 1.192 33.027 31.823 0.021 0.000 1.004 11 V HN 0.899 nan 8.190 nan 0.000 0.426 12 G N 3.843 112.607 108.800 -0.060 0.000 2.554 12 G HA2 0.431 4.390 3.960 -0.001 0.000 0.306 12 G HA3 0.431 4.390 3.960 -0.001 0.000 0.306 12 G C -1.750 173.125 174.900 -0.042 0.000 1.320 12 G CA -0.766 44.296 45.100 -0.063 0.000 0.800 12 G HN 0.487 nan 8.290 nan 0.000 0.481 13 N N -0.098 118.569 118.700 -0.056 0.000 2.370 13 N HA 0.450 5.189 4.740 -0.001 0.000 0.303 13 N C -0.179 175.334 175.510 0.005 0.000 1.103 13 N CA -0.629 52.409 53.050 -0.020 0.000 0.848 13 N CB 2.388 40.863 38.487 -0.020 0.000 1.235 13 N HN 0.282 nan 8.380 nan 0.000 0.496 14 L N 0.431 121.685 121.223 0.053 0.000 2.482 14 L HA 0.092 4.431 4.340 -0.001 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 1.003 109.988 108.800 0.308 0.000 2.656 15 G HA2 0.139 4.098 3.960 -0.001 0.000 0.211 15 G HA3 0.139 4.098 3.960 -0.001 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 0.321 120.192 119.800 0.119 0.000 2.479 16 Q HA 0.333 4.672 4.340 -0.001 0.000 0.276 16 Q C -1.908 174.124 176.000 0.053 0.000 0.989 16 Q CA -1.105 54.734 55.803 0.061 0.000 0.864 16 Q CB 1.121 29.872 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 4.638 4.640 -0.001 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 1.316 121.528 120.200 0.021 0.000 2.490 19 E HA 0.201 4.551 4.350 -0.001 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 0.234 29.938 29.700 0.007 0.000 1.342 19 E HN 0.281 nan 8.360 nan 0.000 0.454 20 V N 0.243 120.193 119.914 0.060 0.000 2.686 20 V HA 0.456 4.575 4.120 -0.001 0.000 0.295 20 V C 0.069 176.251 176.094 0.145 0.000 1.055 20 V CA -0.504 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 3.053 123.662 120.500 0.183 0.000 2.531 21 R HA 0.426 4.765 4.340 -0.001 0.000 0.293 21 R C -1.777 174.688 176.300 0.274 0.000 1.124 21 R CA -0.498 55.712 56.100 0.184 0.000 0.945 21 R CB 1.437 31.793 30.300 0.093 0.000 1.195 21 R HN 0.791 nan 8.270 nan 0.000 0.433 22 Y N 3.253 123.555 120.300 0.003 0.000 2.496 22 Y HA 0.120 4.670 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 -0.302 57.799 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 -0.581 119.329 119.914 -0.005 0.000 2.851 29 V HA 0.640 4.759 4.120 -0.001 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 1.326 33.258 31.823 0.180 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 5.225 4.320 -0.001 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 1.132 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 1.080 119.776 118.700 -0.007 0.000 2.354 31 N HA 0.594 5.333 4.740 -0.001 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 -1.428 119.141 120.570 -0.001 0.000 2.769 32 I HA 0.487 4.657 4.170 -0.001 0.000 0.298 32 I C -0.327 175.823 176.117 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 6.646 121.261 114.554 0.101 0.000 3.053 33 T HA 0.403 4.752 4.350 -0.001 0.000 0.363 33 T C -0.315 174.552 174.700 0.277 0.000 1.239 33 T CA -0.476 61.733 62.100 0.183 0.000 1.071 33 T CB 0.092 69.064 68.868 0.173 0.000 1.089 33 T HN 0.556 nan 8.240 nan 0.000 0.527 34 L N 3.733 125.078 121.223 0.202 0.000 2.439 34 L HA 0.599 4.938 4.340 -0.001 0.000 0.269 34 L C 0.436 177.366 176.870 0.100 0.000 1.179 34 L CA -0.319 54.596 54.840 0.125 0.000 0.828 34 L CB 0.806 42.899 42.059 0.058 0.000 1.106 34 L HN 0.779 nan 8.230 nan 0.000 0.467 35 A N 2.098 124.826 122.820 -0.154 0.000 2.335 35 A HA 0.560 4.879 4.320 -0.001 0.000 0.304 35 A C -0.233 177.139 177.584 -0.353 0.000 1.118 35 A CA -0.416 51.273 52.037 -0.580 0.000 0.757 35 A CB 1.291 19.472 19.000 -1.365 0.000 1.188 35 A HN 0.657 nan 8.150 nan 0.000 0.460 36 T N 0.873 115.281 114.554 -0.244 0.000 2.934 36 T HA 0.582 4.931 4.350 -0.001 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 0.121 68.971 68.868 -0.030 0.000 1.009 36 T HN 0.680 nan 8.240 nan 0.000 0.471 37 S N 3.687 119.293 115.700 -0.158 0.000 2.640 37 S HA 0.636 5.105 4.470 -0.001 0.000 0.262 37 S C 0.005 174.565 174.600 -0.067 0.000 1.232 37 S CA -0.949 57.180 58.200 -0.119 0.000 0.988 37 S CB 0.768 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 -1.052 119.118 120.200 -0.051 0.000 2.456 38 E HA 0.649 4.998 4.350 -0.001 0.000 0.278 38 E C -1.175 175.409 176.600 -0.027 0.000 1.034 38 E CA -0.616 55.766 56.400 -0.031 0.000 0.846 38 E CB 2.173 31.859 29.700 -0.023 0.000 1.460 38 E HN 0.776 nan 8.360 nan 0.000 0.463 51 Q N 1.678 121.476 119.800 -0.004 0.000 2.325 51 Q HA -0.154 4.185 4.340 -0.001 0.000 0.346 51 Q C -0.581 175.406 176.000 -0.022 0.000 1.253 51 Q CA 1.144 56.946 55.803 -0.001 0.000 1.050 51 Q CB -1.469 27.268 28.738 -0.002 0.000 1.291 51 Q HN 0.239 nan 8.270 nan 0.000 0.431 52 T N 1.176 115.709 114.554 -0.034 0.000 2.822 52 T HA 0.004 4.353 4.350 -0.001 0.000 0.288 52 T C 0.303 174.918 174.700 -0.142 0.000 0.991 52 T CA 0.532 62.559 62.100 -0.120 0.000 1.176 52 T CB 0.419 69.210 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 4.939 4.350 -0.001 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 30.631 29.700 -0.140 0.000 1.210 53 E HN 0.573 nan 8.360 nan 0.000 0.411 54 W N 0.006 121.199 121.300 -0.178 0.000 2.864 54 W HA 0.457 5.116 4.660 -0.001 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 0.275 119.476 119.070 0.218 0.000 2.637 55 H HA 0.479 5.034 4.556 -0.002 0.000 0.363 55 H C -0.748 174.633 175.328 0.089 0.000 1.131 55 H CA -1.141 54.967 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 2.570 123.170 120.500 0.167 0.000 2.369 56 R HA 0.318 4.657 4.340 -0.001 0.000 0.310 56 R C -1.234 175.089 176.300 0.038 0.000 1.141 56 R CA -0.401 55.744 56.100 0.075 0.000 1.116 56 R CB 0.154 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 4.233 124.160 119.914 0.021 0.000 2.481 57 V HA 0.316 4.435 4.120 -0.001 0.000 0.286 57 V C -0.051 175.991 176.094 -0.087 0.000 1.042 57 V CA -0.773 61.502 62.300 -0.041 0.000 0.928 57 V CB 1.812 33.610 31.823 -0.042 0.000 0.986 57 V HN 0.287 nan 8.190 nan 0.000 0.462 58 V N 6.318 126.132 119.914 -0.166 0.000 2.334 58 V HA 0.406 4.525 4.120 -0.001 0.000 0.281 58 V C -0.204 175.691 176.094 -0.331 0.000 1.016 58 V CA -0.408 61.736 62.300 -0.261 0.000 0.832 58 V CB 1.311 32.887 31.823 -0.412 0.000 0.999 58 V HN 0.657 nan 8.190 nan 0.000 0.439 59 L N 5.881 126.980 121.223 -0.206 0.000 2.288 59 L HA 0.438 4.777 4.340 -0.001 0.000 0.283 59 L C 0.302 177.141 176.870 -0.052 0.000 1.072 59 L CA -0.116 54.644 54.840 -0.132 0.000 0.862 59 L CB 0.223 42.249 42.059 -0.055 0.000 1.245 59 L HN 0.439 nan 8.230 nan 0.000 0.432 60 F N 1.451 121.379 119.950 -0.036 0.000 2.005 60 F HA 0.234 4.760 4.527 -0.002 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 -0.732 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 3.601 3.960 -0.001 0.000 1.007 61 G HA3 -0.358 3.601 3.960 -0.001 0.000 1.007 61 G C 1.152 176.036 174.900 -0.025 0.000 1.361 61 G CA 1.059 46.177 45.100 0.031 0.000 0.856 61 G HN 0.645 nan 8.290 nan 0.000 0.569 62 K N -0.758 119.621 120.400 -0.035 0.000 2.103 62 K HA -0.045 4.275 4.320 -0.001 0.000 0.207 62 K C 2.414 178.985 176.600 -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 -0.126 4.213 4.340 -0.001 0.000 0.220 63 L C 2.394 179.251 176.870 -0.022 0.000 1.119 63 L CA 1.715 56.555 54.840 -0.000 0.000 0.780 63 L CB -1.447 40.623 42.059 0.019 0.000 0.906 63 L HN 0.415 nan 8.230 nan 0.000 0.442 64 A N -1.171 121.619 122.820 -0.049 0.000 1.878 64 A HA -0.098 4.221 4.320 -0.001 0.000 0.213 64 A C 2.034 179.557 177.584 -0.101 0.000 1.192 64 A CA 0.700 52.696 52.037 -0.069 0.000 0.619 64 A CB -0.209 18.738 19.000 -0.088 0.000 0.837 64 A HN 0.434 nan 8.150 nan 0.000 0.446 65 E N 0.253 120.357 120.200 -0.159 0.000 2.086 65 E HA -0.204 4.145 4.350 -0.001 0.000 0.200 65 E C 2.091 178.603 176.600 -0.146 0.000 1.012 65 E CA 1.709 58.023 56.400 -0.143 0.000 0.812 65 E CB -0.722 28.896 29.700 -0.138 0.000 0.743 65 E HN 0.384 nan 8.360 nan 0.000 0.453 66 V N 1.807 121.633 119.914 -0.146 0.000 2.287 66 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 66 V C 2.539 178.510 176.094 -0.204 0.000 1.053 66 V CA 1.895 64.065 62.300 -0.217 0.000 1.027 66 V CB -0.970 30.848 31.823 -0.009 0.000 0.646 66 V HN 0.311 nan 8.190 nan 0.000 0.447 67 A N 0.796 123.569 122.820 -0.078 0.000 1.873 67 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 67 A C 2.512 180.065 177.584 -0.051 0.000 1.193 67 A CA 2.827 54.846 52.037 -0.030 0.000 0.629 67 A CB -0.975 18.019 19.000 -0.011 0.000 0.826 67 A HN 0.649 nan 8.150 nan 0.000 0.447 68 S N -0.011 115.656 115.700 -0.055 0.000 2.353 68 S HA -0.218 4.251 4.470 -0.001 0.000 0.222 68 S C 1.778 176.313 174.600 -0.109 0.000 1.035 68 S CA 1.520 59.702 58.200 -0.031 0.000 1.025 68 S CB -0.595 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 1.311 121.349 120.200 -0.272 0.000 2.065 69 E HA -0.164 4.185 4.350 -0.001 0.000 0.201 69 E C 1.082 177.427 176.600 -0.425 0.000 1.016 69 E CA 1.892 57.977 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 -3.308 117.013 120.300 0.035 0.000 2.825 70 Y HA 0.311 4.861 4.550 -0.001 0.000 0.259 70 Y C 0.858 176.775 175.900 0.028 0.000 1.113 70 Y CA -0.619 57.499 58.100 0.029 0.000 1.241 70 Y CB -0.217 38.257 38.460 0.024 0.000 1.331 70 Y HN -0.083 nan 8.280 nan 0.000 0.570 71 L N 1.657 122.952 121.223 0.120 0.000 1.913 71 L HA 0.195 4.534 4.340 -0.001 0.000 0.215 71 L C 1.037 177.955 176.870 0.081 0.000 1.117 71 L CA 1.600 56.499 54.840 0.099 0.000 0.798 71 L CB -0.565 41.532 42.059 0.064 0.000 0.893 71 L HN 0.482 nan 8.230 nan 0.000 0.440 72 R N 0.599 121.135 120.500 0.059 0.000 1.449 72 R HA -0.178 4.161 4.340 -0.001 0.000 0.409 72 R C -0.137 176.196 176.300 0.054 0.000 1.293 72 R CA 0.520 56.652 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 4.033 4.320 -0.001 0.000 0.247 73 K C 1.167 177.801 176.600 0.058 0.000 1.047 73 K CA 2.564 58.886 56.287 0.060 0.000 1.122 73 K CB -0.562 31.970 32.500 0.055 0.000 0.719 73 K HN 1.209 nan 8.250 nan 0.000 0.443 74 G N 1.792 110.630 108.800 0.064 0.000 2.363 74 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.238 74 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.238 74 G C -0.016 174.909 174.900 0.042 0.000 1.062 74 G CA 0.613 45.744 45.100 0.052 0.000 0.629 74 G HN 1.330 nan 8.290 nan 0.000 0.514 75 S N 0.996 116.723 115.700 0.046 0.000 2.575 75 S HA 0.401 4.870 4.470 -0.001 0.000 0.295 75 S C 0.229 174.851 174.600 0.036 0.000 1.267 75 S CA 0.856 59.082 58.200 0.043 0.000 1.074 75 S CB 1.510 64.743 63.200 0.054 0.000 0.829 75 S HN 1.214 nan 8.310 nan 0.000 0.497 76 Q N 2.452 122.270 119.800 0.030 0.000 2.293 76 Q HA 0.570 4.909 4.340 -0.001 0.000 0.251 76 Q C -0.455 175.568 176.000 0.037 0.000 0.930 76 Q CA -0.467 55.350 55.803 0.024 0.000 0.893 76 Q CB 1.208 29.958 28.738 0.020 0.000 1.215 76 Q HN 1.098 nan 8.270 nan 0.000 0.425 77 V N 1.312 121.248 119.914 0.037 0.000 3.188 77 V HA 0.658 4.777 4.120 -0.001 0.000 0.305 77 V C -1.890 174.252 176.094 0.081 0.000 1.232 77 V CA -1.114 61.221 62.300 0.058 0.000 1.043 77 V CB 1.581 33.427 31.823 0.038 0.000 1.068 77 V HN 0.853 nan 8.190 nan 0.000 0.439 78 Y N 1.947 122.239 120.300 -0.014 0.000 2.393 78 Y HA 0.878 5.427 4.550 -0.002 0.000 0.341 78 Y C -0.866 175.018 175.900 -0.027 0.000 0.988 78 Y CA -1.019 57.066 58.100 -0.024 0.000 1.078 78 Y CB 1.830 40.279 38.460 -0.019 0.000 1.203 78 Y HN 0.831 nan 8.280 nan 0.000 0.453 79 I N 4.921 125.112 120.570 -0.631 0.000 2.656 79 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 79 I C -1.264 174.562 176.117 -0.484 0.000 1.144 79 I CA -0.546 60.526 61.300 -0.379 0.000 1.038 79 I CB 2.340 40.203 38.000 -0.228 0.000 1.244 79 I HN 0.633 nan 8.210 nan 0.000 0.420 80 E N 3.489 123.556 120.200 -0.221 0.000 2.234 80 E HA 0.767 5.117 4.350 -0.001 0.000 0.266 80 E C -0.711 175.839 176.600 -0.084 0.000 0.877 80 E CA -0.529 55.787 56.400 -0.140 0.000 0.758 80 E CB 2.261 31.970 29.700 0.015 0.000 1.170 80 E HN 0.790 nan 8.360 nan 0.000 0.415 81 G N 2.284 111.034 108.800 -0.084 0.000 2.664 81 G HA2 0.322 4.281 3.960 -0.001 0.000 0.303 81 G HA3 0.322 4.281 3.960 -0.001 0.000 0.303 81 G C -1.428 173.444 174.900 -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 -0.628 119.149 119.800 -0.038 0.000 2.433 82 Q HA 0.519 4.858 4.340 -0.001 0.000 0.279 82 Q C -0.978 175.008 176.000 -0.023 0.000 1.105 82 Q CA -0.911 54.880 55.803 -0.021 0.000 0.815 82 Q CB 3.067 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 2.104 123.322 121.223 -0.009 0.000 2.313 83 L HA 0.380 4.719 4.340 -0.001 0.000 0.282 83 L C -0.135 176.743 176.870 0.014 0.000 1.092 83 L CA 0.070 54.911 54.840 0.002 0.000 0.831 83 L CB 0.498 42.562 42.059 0.010 0.000 1.159 83 L HN 0.487 nan 8.230 nan 0.000 0.442 84 R N 2.317 122.825 120.500 0.015 0.000 2.502 84 R HA 0.392 4.731 4.340 -0.001 0.000 0.300 84 R C -1.217 175.110 176.300 0.046 0.000 0.984 84 R CA -0.375 55.744 56.100 0.031 0.000 0.882 84 R CB 1.740 32.053 30.300 0.021 0.000 1.180 84 R HN 0.444 nan 8.270 nan 0.000 0.444 85 T N 5.374 119.972 114.554 0.074 0.000 2.809 85 T HA 0.364 4.713 4.350 -0.001 0.000 0.296 85 T C -0.919 173.872 174.700 0.152 0.000 1.015 85 T CA -0.751 61.418 62.100 0.116 0.000 0.954 85 T CB 0.323 69.265 68.868 0.124 0.000 0.950 85 T HN 0.575 nan 8.240 nan 0.000 0.450 86 R N 2.547 123.133 120.500 0.144 0.000 2.460 86 R HA 0.585 4.924 4.340 -0.001 0.000 0.303 86 R C -0.492 175.913 176.300 0.175 0.000 0.968 86 R CA -1.134 55.045 56.100 0.132 0.000 0.889 86 R CB 1.587 31.932 30.300 0.075 0.000 1.123 86 R HN 0.473 nan 8.270 nan 0.000 0.455 87 K N 2.825 123.259 120.400 0.057 0.000 2.183 87 K HA 0.299 4.618 4.320 -0.001 0.000 0.274 87 K C -1.398 175.212 176.600 0.017 0.000 1.009 87 K CA -0.749 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 4.912 4.660 -0.002 0.000 0.324 88 W C -1.009 175.439 176.519 -0.118 0.000 1.012 88 W CA -0.813 56.449 57.345 -0.139 0.000 1.279 88 W CB 0.616 30.033 29.460 -0.071 0.000 1.289 88 W HN 0.714 nan 8.180 nan 0.000 0.418 89 T N 2.030 116.342 114.554 -0.404 0.000 2.928 89 T HA 0.174 4.523 4.350 -0.001 0.000 0.305 89 T C 0.235 174.642 174.700 -0.488 0.000 1.035 89 T CA 0.107 61.938 62.100 -0.447 0.000 1.145 89 T CB 0.888 69.621 68.868 -0.225 0.000 0.963 89 T HN 0.622 nan 8.240 nan 0.000 0.545 90 D N 2.315 122.424 120.400 -0.484 0.000 2.487 90 D HA 0.170 4.809 4.640 -0.001 0.000 0.262 90 D C 1.253 177.467 176.300 -0.144 0.000 1.130 90 D CA -0.846 52.971 54.000 -0.305 0.000 1.038 90 D CB 0.731 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 0.118 119.875 119.800 -0.072 0.000 2.118 91 Q HA -0.150 4.189 4.340 -0.001 0.000 0.211 91 Q C 1.821 177.790 176.000 -0.051 0.000 0.998 91 Q CA 1.776 57.555 55.803 -0.041 0.000 0.872 91 Q CB -0.632 28.097 28.738 -0.015 0.000 0.925 91 Q HN 0.460 nan 8.270 nan 0.000 0.414 92 S N -0.307 115.356 115.700 -0.061 0.000 2.653 92 S HA 0.096 4.565 4.470 -0.001 0.000 0.233 92 S C 1.189 175.748 174.600 -0.068 0.000 0.970 92 S CA 0.613 58.780 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 1.994 110.744 108.800 -0.084 0.000 2.168 93 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 93 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 93 G C -0.081 174.753 174.900 -0.109 0.000 0.997 93 G CA 0.384 45.431 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 4.901 4.340 -0.001 0.000 0.256 94 Q C -1.358 174.495 176.000 -0.246 0.000 0.951 94 Q CA -0.867 54.844 55.803 -0.153 0.000 0.890 94 Q CB 1.662 30.327 28.738 -0.122 0.000 1.279 94 Q HN 0.095 nan 8.270 nan 0.000 0.444 95 D N 2.626 122.910 120.400 -0.193 0.000 2.339 95 D HA 0.230 4.870 4.640 -0.001 0.000 0.256 95 D C -0.517 175.645 176.300 -0.230 0.000 1.214 95 D CA 0.054 53.901 54.000 -0.256 0.000 0.877 95 D CB 0.555 41.268 40.800 -0.145 0.000 1.111 95 D HN 0.227 nan 8.370 nan 0.000 0.478 96 R N 2.213 122.438 120.500 -0.459 0.000 2.803 96 R HA 0.528 4.867 4.340 -0.001 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 -0.219 0.000 0.939 96 R CB 0.851 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 -1.078 119.365 120.300 0.237 0.000 2.462 97 Y HA 0.466 5.015 4.550 -0.001 0.000 0.346 97 Y C 0.570 176.650 175.900 0.300 0.000 0.976 97 Y CA -0.928 57.355 58.100 0.305 0.000 1.044 97 Y CB 2.191 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 0.796 115.570 114.554 0.368 0.000 2.792 98 T HA 0.451 4.800 4.350 -0.001 0.000 0.280 98 T C -0.772 173.996 174.700 0.114 0.000 0.990 98 T CA -0.394 61.802 62.100 0.160 0.000 0.960 98 T CB 0.811 69.663 68.868 -0.026 0.000 0.939 98 T HN 0.651 nan 8.240 nan 0.000 0.439 99 T N 4.981 119.587 114.554 0.086 0.000 2.749 99 T HA 0.522 4.871 4.350 -0.001 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 0.396 69.301 68.868 0.061 0.000 0.924 99 T HN 0.832 nan 8.240 nan 0.000 0.456 100 E N 1.634 121.849 120.200 0.024 0.000 2.433 100 E HA 0.651 5.000 4.350 -0.001 0.000 0.273 100 E C -1.075 175.517 176.600 -0.013 0.000 0.950 100 E CA -1.305 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 -0.783 119.112 119.914 -0.032 0.000 2.328 101 V HA 0.554 4.673 4.120 -0.001 0.000 0.278 101 V C 0.074 176.094 176.094 -0.122 0.000 1.021 101 V CA -0.798 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 3.555 123.387 119.914 -0.138 0.000 2.567 102 V HA 0.749 4.868 4.120 -0.001 0.000 0.289 102 V C 0.172 176.165 176.094 -0.169 0.000 1.049 102 V CA -0.371 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 0.750 nan 8.190 nan 0.000 0.471 103 V N 4.450 124.239 119.914 -0.208 0.000 2.233 103 V HA 0.352 4.471 4.120 -0.001 0.000 0.261 103 V C 0.553 176.658 176.094 0.019 0.000 1.076 103 V CA -0.242 62.009 62.300 -0.081 0.000 1.001 103 V CB -0.500 31.279 31.823 -0.074 0.000 1.206 103 V HN 1.006 nan 8.190 nan 0.000 0.468 104 N N 2.639 121.404 118.700 0.107 0.000 2.129 104 N HA 0.138 4.877 4.740 -0.001 0.000 0.224 104 N C 0.568 176.152 175.510 0.124 0.000 1.039 104 N CA 1.104 54.304 53.050 0.250 0.000 1.101 104 N CB 0.355 39.018 38.487 0.294 0.000 1.401 104 N HN 0.459 nan 8.380 nan 0.000 0.582 105 V N -3.573 116.395 119.914 0.090 0.000 2.975 105 V HA 0.804 4.923 4.120 -0.001 0.000 0.318 105 V C 1.190 177.310 176.094 0.044 0.000 1.077 105 V CA -0.041 62.292 62.300 0.055 0.000 1.000 105 V CB 0.581 32.428 31.823 0.040 0.000 1.066 105 V HN 0.844 nan 8.190 nan 0.000 0.452 106 G N 1.882 110.703 108.800 0.035 0.000 5.347 106 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.299 106 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.299 106 G C 1.011 175.931 174.900 0.033 0.000 1.492 106 G CA 0.236 45.355 45.100 0.031 0.000 0.991 106 G HN 2.230 nan 8.290 nan 0.000 0.749 107 G N 0.176 108.992 108.800 0.026 0.000 2.945 107 G HA2 0.492 4.451 3.960 -0.001 0.000 0.248 107 G HA3 0.492 4.451 3.960 -0.001 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 -1.744 112.835 114.554 0.042 0.000 2.769 108 T HA 0.574 4.923 4.350 -0.001 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 1.732 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 5.007 4.480 -0.001 0.000 0.294 109 M C -1.869 174.496 176.300 0.110 0.000 1.158 109 M CA -0.385 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 3.175 123.054 119.800 0.132 0.000 2.296 110 Q HA 0.430 4.769 4.340 -0.001 0.000 0.254 110 Q C -1.404 174.653 176.000 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 2.524 122.170 119.600 0.075 0.000 2.252 111 M HA 0.171 4.650 4.480 -0.001 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 0.064 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 0.040 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.001 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