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 2h3n_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVLHQPPAMS SALGTTIRLT cTLRNDHDIG VYSVYWYQQR PGHPPRFLLR DATA SEQUENCE YFSQSDKSQG PQVPPRFSGS KDVARNRGYL SISELQPEDE AMYYcAMGA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.334 177.300 0.056 0.000 1.155 2 P CA 0.000 63.131 63.100 0.052 0.000 0.800 2 P CB 0.000 31.748 31.700 0.080 0.000 0.726 3 V N 1.349 121.281 119.914 0.030 0.000 2.244 3 V HA -0.115 4.005 4.120 0.000 0.000 0.244 3 V C 1.144 177.243 176.094 0.007 0.000 1.042 3 V CA 1.374 63.683 62.300 0.015 0.000 1.006 3 V CB -0.377 31.413 31.823 -0.055 0.000 0.641 3 V HN 0.404 nan 8.190 nan 0.000 0.446 4 L N 0.438 121.655 121.223 -0.010 0.000 2.325 4 L HA 0.456 4.797 4.340 0.000 0.000 0.279 4 L C -0.139 176.775 176.870 0.073 0.000 1.054 4 L CA 0.201 55.042 54.840 0.002 0.000 0.804 4 L CB 0.861 42.891 42.059 -0.048 0.000 1.200 4 L HN 0.322 nan 8.230 nan 0.000 0.436 5 H N 3.721 122.789 119.070 -0.003 0.000 2.589 5 H HA 0.515 5.071 4.556 0.000 0.000 0.351 5 H C -1.573 173.780 175.328 0.042 0.000 1.074 5 H CA -0.543 55.519 56.048 0.023 0.000 1.203 5 H CB 1.624 31.399 29.762 0.022 0.000 1.558 5 H HN 0.646 nan 8.280 nan 0.000 0.522 6 Q N 5.201 124.763 119.800 -0.396 0.000 2.285 6 Q HA 0.302 4.642 4.340 0.000 0.000 0.269 6 Q C -2.679 173.171 176.000 -0.251 0.000 1.030 6 Q CA -2.026 53.690 55.803 -0.145 0.000 0.788 6 Q CB 2.889 31.638 28.738 0.018 0.000 1.266 6 Q HN 0.508 nan 8.270 nan 0.000 0.438 7 P HA -0.002 nan 4.420 nan 0.000 0.262 7 P C -1.910 175.388 177.300 -0.004 0.000 1.199 7 P CA -0.592 62.514 63.100 0.009 0.000 0.763 7 P CB 0.294 32.055 31.700 0.102 0.000 0.790 8 P HA -0.153 nan 4.420 nan 0.000 0.217 8 P C -0.059 177.251 177.300 0.017 0.000 1.151 8 P CA 1.619 64.718 63.100 -0.003 0.000 0.849 8 P CB 0.158 31.859 31.700 0.001 0.000 0.787 9 A N -1.692 121.143 122.820 0.025 0.000 2.539 9 A HA 0.810 5.130 4.320 0.000 0.000 0.296 9 A C -1.037 176.563 177.584 0.028 0.000 1.073 9 A CA -0.453 51.601 52.037 0.029 0.000 0.700 9 A CB 1.317 20.332 19.000 0.024 0.000 1.296 9 A HN -0.120 nan 8.150 nan 0.000 0.405 10 M N 1.149 120.763 119.600 0.023 0.000 2.465 10 M HA 0.502 4.982 4.480 0.000 0.000 0.284 10 M C -0.690 175.608 176.300 -0.002 0.000 1.212 10 M CA -0.340 54.964 55.300 0.007 0.000 0.910 10 M CB 2.841 35.438 32.600 -0.006 0.000 1.725 10 M HN 1.021 nan 8.290 nan 0.000 0.477 11 S N 0.555 116.247 115.700 -0.013 0.000 2.588 11 S HA 0.934 5.404 4.470 0.000 0.000 0.275 11 S C -1.032 173.548 174.600 -0.034 0.000 1.130 11 S CA -0.766 57.423 58.200 -0.018 0.000 0.855 11 S CB 2.378 65.573 63.200 -0.007 0.000 1.116 11 S HN 0.776 nan 8.310 nan 0.000 0.472 12 S N -0.284 115.393 115.700 -0.039 0.000 2.595 12 S HA 0.723 5.193 4.470 0.000 0.000 0.270 12 S C -0.758 173.816 174.600 -0.044 0.000 1.145 12 S CA -0.245 57.926 58.200 -0.049 0.000 0.825 12 S CB 0.942 64.098 63.200 -0.072 0.000 1.107 12 S HN 1.724 nan 8.310 nan 0.000 0.461 13 A N 2.067 124.860 122.820 -0.044 0.000 2.313 13 A HA 0.643 4.963 4.320 0.000 0.000 0.261 13 A C -0.002 177.554 177.584 -0.046 0.000 1.090 13 A CA -0.420 51.594 52.037 -0.039 0.000 0.807 13 A CB -0.194 18.785 19.000 -0.035 0.000 1.055 13 A HN 0.861 nan 8.150 nan 0.000 0.492 14 L N 0.776 121.976 121.223 -0.037 0.000 2.525 14 L HA 0.281 4.622 4.340 0.000 0.000 0.278 14 L C 1.597 178.438 176.870 -0.048 0.000 1.218 14 L CA 1.275 56.092 54.840 -0.039 0.000 0.878 14 L CB -0.123 41.919 42.059 -0.028 0.000 1.127 14 L HN 1.235 nan 8.230 nan 0.000 0.492 15 G N 1.873 110.638 108.800 -0.057 0.000 2.155 15 G HA2 -0.262 3.699 3.960 0.000 0.000 0.257 15 G HA3 -0.262 3.699 3.960 0.000 0.000 0.257 15 G C 0.335 175.190 174.900 -0.076 0.000 0.983 15 G CA 0.443 45.506 45.100 -0.063 0.000 0.676 15 G HN 0.608 nan 8.290 nan 0.000 0.528 16 T N 0.079 114.582 114.554 -0.085 0.000 2.923 16 T HA 0.674 5.025 4.350 0.000 0.000 0.281 16 T C 0.249 174.872 174.700 -0.128 0.000 0.995 16 T CA 0.317 62.361 62.100 -0.095 0.000 0.985 16 T CB 1.553 70.372 68.868 -0.082 0.000 1.114 16 T HN 0.141 nan 8.240 nan 0.000 0.548 17 T N 1.741 116.215 114.554 -0.133 0.000 2.823 17 T HA 0.697 5.047 4.350 0.000 0.000 0.279 17 T C -0.747 173.852 174.700 -0.168 0.000 0.998 17 T CA -0.455 61.544 62.100 -0.169 0.000 0.994 17 T CB 0.731 69.503 68.868 -0.160 0.000 0.960 17 T HN 0.464 nan 8.240 nan 0.000 0.448 18 I N 1.994 122.440 120.570 -0.207 0.000 2.865 18 I HA 0.662 4.832 4.170 0.000 0.000 0.302 18 I C -1.073 174.903 176.117 -0.235 0.000 1.140 18 I CA -1.254 59.928 61.300 -0.195 0.000 1.021 18 I CB 2.140 40.029 38.000 -0.184 0.000 1.233 18 I HN 0.462 nan 8.210 nan 0.000 0.427 19 R N 5.990 126.371 120.500 -0.198 0.000 2.476 19 R HA 0.578 4.918 4.340 0.000 0.000 0.305 19 R C -1.920 174.306 176.300 -0.124 0.000 0.965 19 R CA -0.628 55.351 56.100 -0.202 0.000 0.867 19 R CB 1.362 31.531 30.300 -0.219 0.000 1.176 19 R HN 0.485 nan 8.270 nan 0.000 0.447 20 L N 2.306 123.423 121.223 -0.178 0.000 2.379 20 L HA 0.494 4.834 4.340 0.000 0.000 0.269 20 L C 0.076 177.042 176.870 0.159 0.000 1.084 20 L CA -0.024 54.768 54.840 -0.079 0.000 0.802 20 L CB 2.023 43.920 42.059 -0.271 0.000 1.175 20 L HN 0.617 nan 8.230 nan 0.000 0.448 21 T N 0.435 115.145 114.554 0.260 0.000 2.812 21 T HA 0.329 4.679 4.350 0.000 0.000 0.282 21 T C -1.020 173.862 174.700 0.303 0.000 0.990 21 T CA -0.364 61.897 62.100 0.268 0.000 0.960 21 T CB 1.192 70.176 68.868 0.193 0.000 0.948 21 T HN 0.626 nan 8.240 nan 0.000 0.438 22 c N 4.491 123.237 118.600 0.243 0.000 2.291 22 c HA 0.636 5.207 4.570 0.000 0.000 0.322 22 c C 0.296 174.396 174.090 0.016 0.000 1.205 22 c CA -0.253 56.140 56.329 0.107 0.000 1.495 22 c CB -1.188 41.253 42.510 -0.115 0.000 2.127 22 c HN 0.935 nan 8.230 nan 0.000 0.452 23 T N 6.644 121.236 114.554 0.065 0.000 2.799 23 T HA 0.436 4.787 4.350 0.000 0.000 0.286 23 T C -0.287 174.427 174.700 0.024 0.000 0.973 23 T CA -0.199 61.914 62.100 0.021 0.000 1.035 23 T CB 1.146 70.020 68.868 0.010 0.000 0.932 23 T HN 0.669 nan 8.240 nan 0.000 0.469 24 L N 2.804 124.030 121.223 0.004 0.000 2.379 24 L HA 0.520 4.860 4.340 0.000 0.000 0.269 24 L C 0.491 177.390 176.870 0.049 0.000 1.084 24 L CA -0.652 54.194 54.840 0.011 0.000 0.802 24 L CB 0.863 42.928 42.059 0.010 0.000 1.175 24 L HN 0.521 nan 8.230 nan 0.000 0.448 25 R N 3.439 123.989 120.500 0.082 0.000 2.272 25 R HA 0.083 4.423 4.340 0.000 0.000 0.334 25 R C 1.129 177.502 176.300 0.122 0.000 1.117 25 R CA 0.184 56.348 56.100 0.106 0.000 0.966 25 R CB -0.422 29.953 30.300 0.125 0.000 1.049 25 R HN 0.908 nan 8.270 nan 0.000 0.477 26 N N 1.968 120.708 118.700 0.067 0.000 1.365 26 N HA -0.339 4.401 4.740 0.000 0.000 0.110 26 N C 0.310 175.832 175.510 0.021 0.000 0.327 26 N CA 2.642 55.716 53.050 0.039 0.000 0.869 26 N CB -0.251 38.246 38.487 0.017 0.000 0.572 26 N HN 0.750 nan 8.380 nan 0.000 1.431 27 D N 0.126 120.513 120.400 -0.022 0.000 2.395 27 D HA -0.066 4.574 4.640 0.000 0.000 0.250 27 D C -0.316 175.751 176.300 -0.389 0.000 1.203 27 D CA 0.789 54.691 54.000 -0.163 0.000 0.872 27 D CB -0.480 40.200 40.800 -0.199 0.000 0.941 27 D HN 0.399 nan 8.370 nan 0.000 0.504 28 H N 0.114 119.229 119.070 0.075 0.000 3.087 28 H HA 0.185 4.741 4.556 0.000 0.000 0.348 28 H C -1.495 173.921 175.328 0.147 0.000 1.092 28 H CA -0.767 55.362 56.048 0.134 0.000 1.285 28 H CB 1.771 31.615 29.762 0.137 0.000 1.875 28 H HN 0.031 nan 8.280 nan 0.000 0.512 29 D N 3.055 123.633 120.400 0.296 0.000 2.347 29 D HA 0.085 4.725 4.640 0.000 0.000 0.235 29 D C 1.107 177.573 176.300 0.276 0.000 1.149 29 D CA -0.269 53.852 54.000 0.201 0.000 0.850 29 D CB 0.562 41.428 40.800 0.111 0.000 1.061 29 D HN 0.566 nan 8.370 nan 0.000 0.487 30 I N 2.979 123.693 120.570 0.240 0.000 2.916 30 I HA -0.004 4.166 4.170 0.000 0.000 0.267 30 I C 1.661 177.891 176.117 0.187 0.000 1.263 30 I CA 0.583 62.047 61.300 0.273 0.000 1.471 30 I CB 0.133 38.221 38.000 0.147 0.000 1.089 30 I HN 0.548 nan 8.210 nan 0.000 0.468 31 G N -0.059 108.806 108.800 0.108 0.000 2.625 31 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 31 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 31 G C 1.345 176.317 174.900 0.120 0.000 1.132 31 G CA 0.726 45.852 45.100 0.043 0.000 0.782 31 G HN 0.380 nan 8.290 nan 0.000 0.538 32 V N -0.865 119.103 119.914 0.090 0.000 3.578 32 V HA 0.486 4.607 4.120 0.000 0.000 0.290 32 V C -0.420 175.637 176.094 -0.062 0.000 1.376 32 V CA -0.542 61.757 62.300 -0.002 0.000 1.083 32 V CB -0.370 31.301 31.823 -0.253 0.000 0.911 32 V HN 0.246 nan 8.190 nan 0.000 0.433 33 Y N -0.357 120.112 120.300 0.282 0.000 2.468 33 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 33 Y C 0.683 176.789 175.900 0.343 0.000 1.021 33 Y CA -0.626 57.629 58.100 0.258 0.000 1.079 33 Y CB 2.050 40.602 38.460 0.152 0.000 1.226 33 Y HN -0.097 nan 8.280 nan 0.000 0.460 34 S N 1.034 117.045 115.700 0.517 0.000 2.616 34 S HA 0.573 5.043 4.470 0.000 0.000 0.277 34 S C -0.813 173.949 174.600 0.269 0.000 1.234 34 S CA -0.703 57.716 58.200 0.364 0.000 1.028 34 S CB 1.063 64.374 63.200 0.185 0.000 0.988 34 S HN 0.337 nan 8.310 nan 0.000 0.522 35 V N 3.524 123.531 119.914 0.155 0.000 2.398 35 V HA 0.399 4.519 4.120 0.000 0.000 0.286 35 V C -1.346 174.754 176.094 0.010 0.000 1.026 35 V CA -0.567 61.797 62.300 0.106 0.000 0.868 35 V CB 0.736 32.614 31.823 0.092 0.000 0.982 35 V HN 0.767 nan 8.190 nan 0.000 0.443 36 Y N 2.736 123.036 120.300 0.001 0.000 2.341 36 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 36 Y C -0.396 175.443 175.900 -0.101 0.000 1.014 36 Y CA -0.681 57.467 58.100 0.079 0.000 1.111 36 Y CB 1.526 40.126 38.460 0.234 0.000 1.194 36 Y HN 0.606 nan 8.280 nan 0.000 0.462 37 W N 3.196 124.533 121.300 0.062 0.000 2.632 37 W HA 0.616 5.276 4.660 0.000 0.000 0.328 37 W C -1.460 174.972 176.519 -0.145 0.000 1.044 37 W CA -0.750 56.639 57.345 0.073 0.000 1.225 37 W CB 1.299 30.791 29.460 0.053 0.000 1.396 37 W HN 0.352 nan 8.180 nan 0.000 0.499 38 Y N 1.189 121.782 120.300 0.487 0.000 2.512 38 Y HA 0.347 4.897 4.550 0.000 0.000 0.348 38 Y C -0.158 175.884 175.900 0.237 0.000 0.990 38 Y CA -1.416 56.881 58.100 0.328 0.000 1.033 38 Y CB 2.187 40.837 38.460 0.315 0.000 1.259 38 Y HN 0.330 nan 8.280 nan 0.000 0.461 39 Q N 2.774 122.690 119.800 0.193 0.000 2.312 39 Q HA 0.512 4.852 4.340 0.000 0.000 0.263 39 Q C -1.558 174.410 176.000 -0.054 0.000 0.995 39 Q CA -0.876 54.835 55.803 -0.153 0.000 0.853 39 Q CB 2.115 30.715 28.738 -0.229 0.000 1.300 39 Q HN 0.807 nan 8.270 nan 0.000 0.448 40 Q N 3.622 123.339 119.800 -0.137 0.000 2.295 40 Q HA 0.373 4.713 4.340 0.000 0.000 0.259 40 Q C -1.498 174.478 176.000 -0.039 0.000 0.966 40 Q CA -0.505 55.301 55.803 0.005 0.000 0.763 40 Q CB 1.453 30.291 28.738 0.166 0.000 1.283 40 Q HN 0.677 nan 8.270 nan 0.000 0.445 41 R N 3.459 123.955 120.500 -0.007 0.000 2.459 41 R HA 0.416 4.756 4.340 0.000 0.000 0.281 41 R C -2.373 174.011 176.300 0.140 0.000 1.050 41 R CA -1.805 54.310 56.100 0.026 0.000 1.055 41 R CB 0.467 30.747 30.300 -0.034 0.000 1.045 41 R HN 0.433 nan 8.270 nan 0.000 0.495 42 P HA -0.068 nan 4.420 nan 0.000 0.258 42 P C 0.405 177.780 177.300 0.126 0.000 1.172 42 P CA 1.298 64.458 63.100 0.100 0.000 0.762 42 P CB 0.468 32.210 31.700 0.069 0.000 0.764 43 G N 1.411 110.237 108.800 0.043 0.000 2.175 43 G HA2 -0.175 3.786 3.960 0.000 0.000 0.244 43 G HA3 -0.175 3.786 3.960 0.000 0.000 0.244 43 G C 0.112 174.860 174.900 -0.254 0.000 0.982 43 G CA -0.401 44.643 45.100 -0.093 0.000 0.641 43 G HN 0.656 nan 8.290 nan 0.000 0.527 44 H N -0.047 119.032 119.070 0.015 0.000 2.834 44 H HA 0.460 5.016 4.556 0.000 0.000 0.369 44 H C -2.487 172.854 175.328 0.022 0.000 1.174 44 H CA -1.576 54.482 56.048 0.017 0.000 1.165 44 H CB 2.080 31.852 29.762 0.017 0.000 1.820 44 H HN 0.069 nan 8.280 nan 0.000 0.558 45 P HA 0.150 nan 4.420 nan 0.000 0.274 45 P C -2.481 174.888 177.300 0.114 0.000 1.246 45 P CA -1.242 61.915 63.100 0.095 0.000 0.795 45 P CB 0.010 31.756 31.700 0.077 0.000 1.006 46 P HA 0.196 nan 4.420 nan 0.000 0.271 46 P C -0.598 176.820 177.300 0.196 0.000 1.218 46 P CA 0.091 63.275 63.100 0.140 0.000 0.780 46 P CB 0.512 32.246 31.700 0.056 0.000 0.901 47 R N 3.159 123.802 120.500 0.239 0.000 2.480 47 R HA 0.367 4.708 4.340 0.000 0.000 0.306 47 R C -1.093 175.395 176.300 0.313 0.000 0.958 47 R CA -0.840 55.393 56.100 0.222 0.000 0.861 47 R CB 0.438 30.780 30.300 0.070 0.000 1.171 47 R HN 0.313 nan 8.270 nan 0.000 0.445 48 F N 6.139 126.202 119.950 0.189 0.000 2.541 48 F HA 0.112 4.640 4.527 0.000 0.000 0.378 48 F C 0.157 175.897 175.800 -0.100 0.000 1.068 48 F CA 0.003 57.987 58.000 -0.026 0.000 1.199 48 F CB 0.564 39.586 39.000 0.037 0.000 1.091 48 F HN 0.579 nan 8.300 nan 0.000 0.555 49 L N 5.002 125.746 121.223 -0.798 0.000 2.187 49 L HA 0.147 4.487 4.340 0.000 0.000 0.197 49 L C -0.558 175.710 176.870 -1.003 0.000 1.090 49 L CA 0.253 54.657 54.840 -0.726 0.000 0.781 49 L CB -0.364 41.453 42.059 -0.402 0.000 0.956 49 L HN 0.576 nan 8.230 nan 0.000 0.463 50 L N -3.497 117.103 121.223 -1.038 0.000 2.838 50 L HA 0.522 4.862 4.340 0.000 0.000 0.266 50 L C -0.752 176.014 176.870 -0.173 0.000 1.040 50 L CA -0.866 53.600 54.840 -0.624 0.000 0.906 50 L CB 1.401 43.358 42.059 -0.170 0.000 1.501 50 L HN -0.102 nan 8.230 nan 0.000 0.407 51 R N 0.287 120.829 120.500 0.069 0.000 2.561 51 R HA 0.632 4.973 4.340 0.000 0.000 0.297 51 R C -2.193 174.155 176.300 0.080 0.000 0.969 51 R CA -0.626 55.448 56.100 -0.043 0.000 0.879 51 R CB 1.772 32.017 30.300 -0.090 0.000 1.178 51 R HN 0.862 nan 8.270 nan 0.000 0.445 52 Y N 4.762 125.043 120.300 -0.032 0.000 2.331 52 Y HA 0.206 4.756 4.550 0.000 0.000 0.326 52 Y C -0.945 175.024 175.900 0.116 0.000 1.020 52 Y CA -0.659 57.481 58.100 0.068 0.000 1.136 52 Y CB 1.168 39.693 38.460 0.108 0.000 1.157 52 Y HN 0.691 nan 8.280 nan 0.000 0.444 53 F N 3.068 122.713 119.950 -0.508 0.000 2.490 53 F HA 0.371 4.898 4.527 0.000 0.000 0.280 53 F C 0.333 175.843 175.800 -0.483 0.000 1.030 53 F CA 0.995 58.814 58.000 -0.303 0.000 1.367 53 F CB 0.386 39.277 39.000 -0.183 0.000 1.131 53 F HN 0.418 nan 8.300 nan 0.000 0.632 54 S N -1.224 113.991 115.700 -0.808 0.000 2.636 54 S HA 0.224 4.694 4.470 0.000 0.000 0.268 54 S C 0.024 174.342 174.600 -0.471 0.000 1.159 54 S CA -0.706 57.139 58.200 -0.590 0.000 0.815 54 S CB 1.116 64.206 63.200 -0.182 0.000 1.130 54 S HN 0.045 nan 8.310 nan 0.000 0.471 55 Q N 0.827 120.615 119.800 -0.021 0.000 2.297 55 Q HA -0.016 4.324 4.340 0.000 0.000 0.208 55 Q C 1.781 177.800 176.000 0.031 0.000 0.981 55 Q CA 1.798 57.664 55.803 0.105 0.000 0.876 55 Q CB -0.473 28.339 28.738 0.122 0.000 0.921 55 Q HN 0.724 nan 8.270 nan 0.000 0.446 56 S N -0.235 115.464 115.700 -0.001 0.000 2.511 56 S HA -0.012 4.459 4.470 0.000 0.000 0.214 56 S C -0.179 174.426 174.600 0.009 0.000 0.997 56 S CA -0.230 57.980 58.200 0.017 0.000 0.908 56 S CB 0.434 63.655 63.200 0.035 0.000 0.803 56 S HN 0.123 nan 8.310 nan 0.000 0.504 57 D N 1.415 121.802 120.400 -0.021 0.000 2.346 57 D HA 0.347 4.987 4.640 0.000 0.000 0.255 57 D C -0.927 175.326 176.300 -0.079 0.000 1.276 57 D CA -0.267 53.729 54.000 -0.006 0.000 0.941 57 D CB 0.637 41.493 40.800 0.094 0.000 1.199 57 D HN 0.538 nan 8.370 nan 0.000 0.537 58 K N -0.028 120.345 120.400 -0.046 0.000 2.578 58 K HA 0.746 5.066 4.320 0.000 0.000 0.287 58 K C -1.526 175.101 176.600 0.046 0.000 1.010 58 K CA -0.906 55.369 56.287 -0.021 0.000 0.889 58 K CB 1.303 33.809 32.500 0.009 0.000 1.514 58 K HN 0.144 nan 8.250 nan 0.000 0.424 59 S N 0.438 116.190 115.700 0.086 0.000 2.536 59 S HA 0.337 4.807 4.470 0.000 0.000 0.271 59 S C -1.100 173.575 174.600 0.125 0.000 1.134 59 S CA -1.030 57.239 58.200 0.116 0.000 0.897 59 S CB 1.911 65.199 63.200 0.147 0.000 1.094 59 S HN 0.522 nan 8.310 nan 0.000 0.473 60 Q N 1.099 120.958 119.800 0.098 0.000 2.245 60 Q HA 0.528 4.868 4.340 0.000 0.000 0.256 60 Q C 0.505 176.543 176.000 0.063 0.000 0.942 60 Q CA -0.276 55.544 55.803 0.027 0.000 0.896 60 Q CB 1.713 30.467 28.738 0.026 0.000 1.272 60 Q HN 1.024 nan 8.270 nan 0.000 0.442 61 G N 2.655 111.385 108.800 -0.118 0.000 2.544 61 G HA2 0.290 4.250 3.960 0.000 0.000 0.242 61 G HA3 0.290 4.250 3.960 0.000 0.000 0.242 61 G C -2.329 172.610 174.900 0.066 0.000 1.247 61 G CA -0.745 44.365 45.100 0.017 0.000 0.840 61 G HN 0.353 nan 8.290 nan 0.000 0.578 62 P HA 0.088 nan 4.420 nan 0.000 0.264 62 P C -0.126 177.197 177.300 0.039 0.000 1.193 62 P CA 0.172 63.322 63.100 0.083 0.000 0.763 62 P CB 0.648 32.407 31.700 0.098 0.000 0.810 63 Q N -1.123 118.693 119.800 0.028 0.000 2.480 63 Q HA -0.143 4.198 4.340 0.000 0.000 0.265 63 Q C -0.585 175.411 176.000 -0.007 0.000 1.072 63 Q CA 0.777 56.589 55.803 0.015 0.000 1.018 63 Q CB -2.582 26.166 28.738 0.017 0.000 1.433 63 Q HN 0.288 nan 8.270 nan 0.000 0.513 64 V N 1.211 121.110 119.914 -0.025 0.000 2.394 64 V HA 0.356 4.476 4.120 0.000 0.000 0.282 64 V C -1.733 174.374 176.094 0.021 0.000 1.031 64 V CA -1.488 60.772 62.300 -0.067 0.000 0.881 64 V CB 1.588 33.303 31.823 -0.180 0.000 0.982 64 V HN 0.006 nan 8.190 nan 0.000 0.451 65 P HA 0.208 nan 4.420 nan 0.000 0.269 65 P C -2.153 175.248 177.300 0.169 0.000 1.209 65 P CA -1.186 62.002 63.100 0.148 0.000 0.776 65 P CB 0.207 32.023 31.700 0.192 0.000 0.876 66 P HA -0.126 nan 4.420 nan 0.000 0.225 66 P C 1.154 178.466 177.300 0.020 0.000 1.148 66 P CA 0.975 64.106 63.100 0.051 0.000 0.779 66 P CB -0.133 31.580 31.700 0.022 0.000 0.780 67 R N -1.264 119.232 120.500 -0.006 0.000 2.241 67 R HA -0.044 4.296 4.340 0.000 0.000 0.224 67 R C -0.026 176.102 176.300 -0.286 0.000 1.101 67 R CA 0.759 56.763 56.100 -0.161 0.000 0.995 67 R CB -0.944 29.218 30.300 -0.231 0.000 0.870 67 R HN 0.150 nan 8.270 nan 0.000 0.463 68 F N 2.188 122.075 119.950 -0.105 0.000 2.405 68 F HA 0.276 4.803 4.527 0.000 0.000 0.355 68 F C 0.228 175.942 175.800 -0.143 0.000 1.121 68 F CA -0.470 57.443 58.000 -0.145 0.000 1.112 68 F CB 1.718 40.641 39.000 -0.129 0.000 1.126 68 F HN 0.036 nan 8.300 nan 0.000 0.481 69 S N 1.644 117.317 115.700 -0.045 0.000 2.540 69 S HA 0.884 5.354 4.470 0.000 0.000 0.275 69 S C -0.473 174.037 174.600 -0.151 0.000 1.123 69 S CA -0.851 57.307 58.200 -0.070 0.000 0.907 69 S CB 1.604 64.753 63.200 -0.085 0.000 1.081 69 S HN 0.806 nan 8.310 nan 0.000 0.476 70 G N 0.748 109.467 108.800 -0.135 0.000 2.521 70 G HA2 0.830 4.790 3.960 0.000 0.000 0.323 70 G HA3 0.830 4.790 3.960 0.000 0.000 0.323 70 G C -0.423 174.056 174.900 -0.703 0.000 1.211 70 G CA -0.346 44.610 45.100 -0.240 0.000 0.979 70 G HN 1.910 nan 8.290 nan 0.000 0.490 71 S N -1.313 113.926 115.700 -0.767 0.000 2.663 71 S HA 0.682 5.152 4.470 0.000 0.000 0.264 71 S C -1.194 173.292 174.600 -0.189 0.000 1.112 71 S CA -0.738 56.907 58.200 -0.925 0.000 0.823 71 S CB 1.597 64.579 63.200 -0.364 0.000 1.111 71 S HN 1.386 nan 8.310 nan 0.000 0.476 72 K N -0.371 120.066 120.400 0.060 0.000 2.607 72 K HA 0.606 4.926 4.320 0.000 0.000 0.287 72 K C -2.371 174.329 176.600 0.168 0.000 0.996 72 K CA -0.801 55.577 56.287 0.150 0.000 0.876 72 K CB 1.630 34.209 32.500 0.131 0.000 1.496 72 K HN 0.525 nan 8.250 nan 0.000 0.415 73 D N 2.268 122.724 120.400 0.094 0.000 2.446 73 D HA 0.175 4.815 4.640 0.000 0.000 0.251 73 D C 0.825 177.150 176.300 0.042 0.000 1.137 73 D CA -0.482 53.580 54.000 0.104 0.000 0.890 73 D CB 1.731 42.622 40.800 0.152 0.000 1.071 73 D HN 0.393 nan 8.370 nan 0.000 0.528 74 V N 3.671 123.608 119.914 0.038 0.000 2.282 74 V HA -0.292 3.829 4.120 0.000 0.000 0.249 74 V C 2.639 178.750 176.094 0.028 0.000 1.057 74 V CA 2.299 64.613 62.300 0.023 0.000 1.032 74 V CB -0.809 31.019 31.823 0.008 0.000 0.645 74 V HN 0.652 nan 8.190 nan 0.000 0.447 75 A N 0.511 123.349 122.820 0.031 0.000 1.869 75 A HA -0.289 4.031 4.320 0.000 0.000 0.218 75 A C 2.301 179.900 177.584 0.026 0.000 1.203 75 A CA 2.372 54.426 52.037 0.028 0.000 0.638 75 A CB -0.571 18.447 19.000 0.030 0.000 0.831 75 A HN 0.574 nan 8.150 nan 0.000 0.450 76 R N -1.431 119.085 120.500 0.026 0.000 2.313 76 R HA 0.055 4.395 4.340 0.000 0.000 0.199 76 R C 0.164 176.464 176.300 0.001 0.000 0.958 76 R CA 0.452 56.561 56.100 0.015 0.000 1.047 76 R CB -0.188 30.126 30.300 0.023 0.000 0.955 76 R HN 0.586 nan 8.270 nan 0.000 0.481 77 N N 0.852 119.557 118.700 0.007 0.000 2.754 77 N HA -0.171 4.569 4.740 0.000 0.000 0.248 77 N C -1.174 174.318 175.510 -0.030 0.000 1.093 77 N CA 0.749 53.806 53.050 0.012 0.000 0.699 77 N CB -0.543 37.964 38.487 0.032 0.000 1.016 77 N HN 0.254 nan 8.380 nan 0.000 0.552 78 R N -0.704 119.741 120.500 -0.091 0.000 2.668 78 R HA 0.744 5.085 4.340 0.000 0.000 0.279 78 R C 0.559 176.707 176.300 -0.254 0.000 0.976 78 R CA -0.401 55.564 56.100 -0.225 0.000 0.978 78 R CB 1.509 31.540 30.300 -0.448 0.000 1.133 78 R HN 0.141 nan 8.270 nan 0.000 0.484 79 G N 1.453 110.119 108.800 -0.223 0.000 2.470 79 G HA2 0.510 4.470 3.960 0.000 0.000 0.320 79 G HA3 0.510 4.470 3.960 0.000 0.000 0.320 79 G C -1.405 173.548 174.900 0.088 0.000 1.245 79 G CA -0.330 44.761 45.100 -0.014 0.000 0.935 79 G HN 0.415 nan 8.290 nan 0.000 0.476 80 Y N 0.831 121.306 120.300 0.291 0.000 2.468 80 Y HA 0.627 5.177 4.550 0.000 0.000 0.342 80 Y C 0.026 175.850 175.900 -0.128 0.000 1.021 80 Y CA -1.028 57.143 58.100 0.118 0.000 1.079 80 Y CB 2.915 41.342 38.460 -0.055 0.000 1.226 80 Y HN 0.358 nan 8.280 nan 0.000 0.460 81 L N 2.304 123.296 121.223 -0.386 0.000 2.409 81 L HA 0.587 4.928 4.340 0.000 0.000 0.272 81 L C -1.257 175.305 176.870 -0.515 0.000 0.980 81 L CA -0.231 54.095 54.840 -0.857 0.000 0.826 81 L CB 1.566 42.445 42.059 -1.966 0.000 1.268 81 L HN 0.648 nan 8.230 nan 0.000 0.407 82 S N 5.409 120.879 115.700 -0.382 0.000 2.503 82 S HA 0.688 5.159 4.470 0.000 0.000 0.301 82 S C -0.572 173.805 174.600 -0.371 0.000 1.087 82 S CA -0.474 57.525 58.200 -0.335 0.000 1.042 82 S CB 1.859 64.898 63.200 -0.269 0.000 1.043 82 S HN 0.463 nan 8.310 nan 0.000 0.489 83 I N 2.155 122.472 120.570 -0.423 0.000 2.447 83 I HA 0.360 4.530 4.170 0.000 0.000 0.287 83 I C -0.261 175.598 176.117 -0.430 0.000 1.023 83 I CA -0.354 60.595 61.300 -0.584 0.000 1.083 83 I CB 1.995 39.601 38.000 -0.656 0.000 1.245 83 I HN 0.436 nan 8.210 nan 0.000 0.434 84 S N 3.558 119.010 115.700 -0.414 0.000 2.608 84 S HA 0.392 4.862 4.470 0.000 0.000 0.291 84 S C -0.188 174.263 174.600 -0.248 0.000 1.146 84 S CA -0.572 57.464 58.200 -0.273 0.000 1.043 84 S CB 1.265 64.341 63.200 -0.208 0.000 1.037 84 S HN 0.659 nan 8.310 nan 0.000 0.520 85 E N 0.462 120.559 120.200 -0.172 0.000 2.252 85 E HA -0.178 4.172 4.350 0.000 0.000 0.218 85 E C -0.799 175.719 176.600 -0.137 0.000 1.253 85 E CA 0.200 56.522 56.400 -0.130 0.000 0.705 85 E CB -1.756 27.881 29.700 -0.105 0.000 1.172 85 E HN 0.490 nan 8.360 nan 0.000 0.369 86 L N 0.818 121.953 121.223 -0.146 0.000 2.615 86 L HA -0.095 4.245 4.340 0.000 0.000 0.284 86 L C 1.238 178.065 176.870 -0.071 0.000 1.237 86 L CA 1.056 55.821 54.840 -0.125 0.000 0.905 86 L CB 0.112 42.103 42.059 -0.113 0.000 1.149 86 L HN 0.393 nan 8.230 nan 0.000 0.499 87 Q N 3.244 123.018 119.800 -0.044 0.000 2.451 87 Q HA 0.431 4.771 4.340 0.000 0.000 0.281 87 Q C -2.495 173.509 176.000 0.007 0.000 1.099 87 Q CA -1.951 53.843 55.803 -0.016 0.000 0.806 87 Q CB 1.768 30.502 28.738 -0.007 0.000 1.419 87 Q HN 0.150 nan 8.270 nan 0.000 0.427 88 P HA -0.264 nan 4.420 nan 0.000 0.217 88 P C 0.406 177.727 177.300 0.034 0.000 1.162 88 P CA 1.933 65.045 63.100 0.020 0.000 0.901 88 P CB 0.172 31.881 31.700 0.015 0.000 0.793 89 E N -0.636 119.585 120.200 0.036 0.000 2.187 89 E HA -0.200 4.151 4.350 0.000 0.000 0.199 89 E C 1.584 178.229 176.600 0.074 0.000 1.004 89 E CA 1.293 57.717 56.400 0.040 0.000 0.813 89 E CB -1.036 28.686 29.700 0.036 0.000 0.736 89 E HN 0.379 nan 8.360 nan 0.000 0.468 90 D N 0.863 121.328 120.400 0.109 0.000 2.309 90 D HA -0.107 4.534 4.640 0.000 0.000 0.212 90 D C 0.038 176.466 176.300 0.213 0.000 0.968 90 D CA 0.497 54.618 54.000 0.202 0.000 0.882 90 D CB -0.170 40.717 40.800 0.145 0.000 0.918 90 D HN 0.337 nan 8.370 nan 0.000 0.503 91 E N 0.428 120.699 120.200 0.119 0.000 2.383 91 E HA 0.285 4.635 4.350 0.000 0.000 0.257 91 E C -0.277 176.365 176.600 0.070 0.000 1.079 91 E CA -0.083 56.380 56.400 0.105 0.000 0.934 91 E CB 0.467 30.203 29.700 0.059 0.000 0.978 91 E HN 0.130 nan 8.360 nan 0.000 0.462 92 A N 3.983 126.844 122.820 0.069 0.000 2.456 92 A HA 0.374 4.694 4.320 0.000 0.000 0.294 92 A C -1.286 176.184 177.584 -0.192 0.000 1.057 92 A CA -0.881 51.094 52.037 -0.103 0.000 0.623 92 A CB 0.928 19.779 19.000 -0.247 0.000 1.338 92 A HN 0.416 nan 8.150 nan 0.000 0.464 93 M N 0.575 120.005 119.600 -0.284 0.000 2.249 93 M HA 0.424 4.905 4.480 0.000 0.000 0.351 93 M C -1.520 174.404 176.300 -0.628 0.000 1.180 93 M CA 0.303 55.389 55.300 -0.356 0.000 1.127 93 M CB 0.015 32.402 32.600 -0.355 0.000 1.546 93 M HN 0.577 nan 8.290 nan 0.000 0.461 94 Y N 2.708 122.843 120.300 -0.275 0.000 2.326 94 Y HA 0.439 4.989 4.550 0.000 0.000 0.331 94 Y C -0.954 174.907 175.900 -0.065 0.000 0.962 94 Y CA -0.564 57.514 58.100 -0.038 0.000 1.167 94 Y CB 1.140 39.678 38.460 0.130 0.000 1.148 94 Y HN 0.482 nan 8.280 nan 0.000 0.463 95 Y N 1.854 122.401 120.300 0.412 0.000 2.446 95 Y HA 0.637 5.187 4.550 0.000 0.000 0.338 95 Y C 0.351 176.387 175.900 0.227 0.000 1.055 95 Y CA -1.204 57.056 58.100 0.268 0.000 1.101 95 Y CB 1.347 39.890 38.460 0.139 0.000 1.221 95 Y HN 0.666 nan 8.280 nan 0.000 0.460 96 c N 0.286 118.908 118.600 0.037 0.000 2.595 96 c HA 1.049 5.619 4.570 0.000 0.000 0.338 96 c C -0.243 173.784 174.090 -0.105 0.000 1.219 96 c CA -0.941 55.139 56.329 -0.416 0.000 1.811 96 c CB 0.831 42.649 42.510 -1.152 0.000 2.313 96 c HN 1.078 nan 8.230 nan 0.000 0.499 97 A N 1.893 124.676 122.820 -0.062 0.000 2.604 97 A HA 0.804 5.124 4.320 0.000 0.000 0.295 97 A C -0.901 176.715 177.584 0.053 0.000 1.067 97 A CA -0.526 51.511 52.037 0.001 0.000 0.683 97 A CB 1.216 20.258 19.000 0.070 0.000 1.281 97 A HN 0.832 nan 8.150 nan 0.000 0.407 98 M N 0.372 119.943 119.600 -0.048 0.000 2.649 98 M HA 0.844 5.324 4.480 0.000 0.000 0.294 98 M C 0.878 177.217 176.300 0.065 0.000 1.206 98 M CA 0.325 55.613 55.300 -0.021 0.000 0.928 98 M CB 0.871 33.220 32.600 -0.419 0.000 1.571 98 M HN 1.640 nan 8.290 nan 0.000 0.501 99 G N -0.354 108.616 108.800 0.282 0.000 2.591 99 G HA2 0.595 4.555 3.960 0.000 0.000 0.104 99 G HA3 0.595 4.555 3.960 0.000 0.000 0.104 99 G C -1.977 173.191 174.900 0.447 0.000 1.097 99 G CA 0.406 45.684 45.100 0.298 0.000 1.076 99 G HN 1.181 nan 8.290 nan 0.000 0.485 100 A N 0.000 123.054 122.820 0.389 0.000 2.254 100 A HA 0.000 4.320 4.320 0.000 0.000 0.244 100 A CA 0.000 52.188 52.037 0.252 0.000 0.836 100 A CB 0.000 19.065 19.000 0.108 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486