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 1fgv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDIN NYLNWYQQKP GKAPKLLIYY DATA SEQUENCE TSTLESGVPS RFSGSGSGTD YTLTISSLQP EDFATYYcQQ GNTLPPTFGA DATA SEQUENCE GTKVEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 1.819 122.387 120.570 -0.003 0.000 2.533 2 I HA 0.053 4.223 4.170 0.000 0.000 0.284 2 I C 0.776 176.896 176.117 0.005 0.000 1.109 2 I CA 0.096 61.396 61.300 0.001 0.000 1.412 2 I CB 0.711 38.707 38.000 -0.006 0.000 1.396 2 I HN 0.268 nan 8.210 nan 0.000 0.543 3 Q N 6.995 126.805 119.800 0.016 0.000 2.288 3 Q HA 0.333 4.673 4.340 0.000 0.000 0.254 3 Q C -1.115 174.901 176.000 0.027 0.000 0.932 3 Q CA -0.522 55.296 55.803 0.026 0.000 0.902 3 Q CB 1.106 29.862 28.738 0.030 0.000 1.203 3 Q HN 0.476 nan 8.270 nan 0.000 0.415 4 M N 2.686 122.307 119.600 0.034 0.000 2.311 4 M HA 0.343 4.823 4.480 0.000 0.000 0.325 4 M C -0.953 175.383 176.300 0.059 0.000 1.061 4 M CA -0.463 54.856 55.300 0.032 0.000 0.957 4 M CB 1.686 34.291 32.600 0.010 0.000 1.646 4 M HN 0.460 nan 8.290 nan 0.000 0.434 5 T N 2.787 117.379 114.554 0.064 0.000 2.815 5 T HA 0.444 4.794 4.350 0.000 0.000 0.289 5 T C -0.400 174.356 174.700 0.094 0.000 1.000 5 T CA -0.484 61.661 62.100 0.076 0.000 0.958 5 T CB 1.672 70.579 68.868 0.065 0.000 0.944 5 T HN 0.570 nan 8.240 nan 0.000 0.442 6 Q N 2.160 122.026 119.800 0.109 0.000 2.274 6 Q HA 0.698 5.038 4.340 0.000 0.000 0.260 6 Q C -0.959 175.114 176.000 0.120 0.000 0.974 6 Q CA -0.581 55.307 55.803 0.141 0.000 0.876 6 Q CB 0.973 29.808 28.738 0.163 0.000 1.297 6 Q HN 0.800 nan 8.270 nan 0.000 0.446 7 S N 3.064 118.840 115.700 0.127 0.000 2.537 7 S HA 0.605 5.075 4.470 0.000 0.000 0.270 7 S C -2.798 171.849 174.600 0.079 0.000 1.142 7 S CA -1.297 56.957 58.200 0.089 0.000 0.870 7 S CB 1.611 64.852 63.200 0.070 0.000 1.112 7 S HN 0.526 nan 8.310 nan 0.000 0.466 8 P HA 0.173 nan 4.420 nan 0.000 0.272 8 P C 0.797 178.131 177.300 0.057 0.000 1.240 8 P CA -0.381 62.747 63.100 0.047 0.000 0.791 8 P CB 0.623 32.343 31.700 0.032 0.000 0.978 9 S N -0.319 115.412 115.700 0.052 0.000 2.461 9 S HA 0.032 4.502 4.470 0.000 0.000 0.228 9 S C 0.856 175.485 174.600 0.048 0.000 1.005 9 S CA 0.459 58.691 58.200 0.052 0.000 0.942 9 S CB -0.614 62.615 63.200 0.048 0.000 0.776 9 S HN 0.736 nan 8.310 nan 0.000 0.514 10 S N 0.523 116.252 115.700 0.047 0.000 2.570 10 S HA 0.755 5.225 4.470 0.000 0.000 0.270 10 S C -1.332 173.297 174.600 0.048 0.000 1.149 10 S CA -1.065 57.166 58.200 0.052 0.000 0.837 10 S CB 1.608 64.838 63.200 0.051 0.000 1.124 10 S HN 0.861 nan 8.310 nan 0.000 0.465 11 L N -1.718 119.539 121.223 0.057 0.000 2.518 11 L HA 0.940 5.280 4.340 0.000 0.000 0.257 11 L C -0.962 175.954 176.870 0.077 0.000 0.980 11 L CA -0.729 54.140 54.840 0.049 0.000 0.837 11 L CB 1.824 43.898 42.059 0.025 0.000 1.410 11 L HN 0.590 nan 8.230 nan 0.000 0.410 12 S N 0.892 116.635 115.700 0.072 0.000 2.437 12 S HA 0.960 5.430 4.470 0.000 0.000 0.305 12 S C -0.182 174.482 174.600 0.107 0.000 1.109 12 S CA -0.020 58.240 58.200 0.100 0.000 1.099 12 S CB 1.344 64.583 63.200 0.065 0.000 1.004 12 S HN 1.097 nan 8.310 nan 0.000 0.475 13 A N 2.637 125.570 122.820 0.188 0.000 2.552 13 A HA 0.941 5.261 4.320 0.000 0.000 0.288 13 A C -0.526 177.209 177.584 0.251 0.000 1.193 13 A CA -0.729 51.404 52.037 0.161 0.000 0.713 13 A CB 1.297 20.353 19.000 0.094 0.000 1.305 13 A HN 0.624 nan 8.150 nan 0.000 0.424 14 S N -1.279 114.540 115.700 0.197 0.000 2.677 14 S HA 0.609 5.079 4.470 0.000 0.000 0.304 14 S C -0.411 174.338 174.600 0.249 0.000 1.108 14 S CA -0.554 57.762 58.200 0.193 0.000 0.944 14 S CB 1.588 64.834 63.200 0.077 0.000 1.127 14 S HN 0.753 nan 8.310 nan 0.000 0.511 15 V N 1.753 121.796 119.914 0.215 0.000 2.673 15 V HA 0.411 4.531 4.120 0.000 0.000 0.303 15 V C 1.457 177.600 176.094 0.080 0.000 1.046 15 V CA 1.743 64.156 62.300 0.189 0.000 1.126 15 V CB 0.104 32.010 31.823 0.139 0.000 0.934 15 V HN 1.317 nan 8.190 nan 0.000 0.487 16 G N 3.712 112.533 108.800 0.035 0.000 2.254 16 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 16 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 16 G C -0.020 174.861 174.900 -0.031 0.000 1.003 16 G CA 0.012 45.109 45.100 -0.005 0.000 0.622 16 G HN 0.661 nan 8.290 nan 0.000 0.507 17 D N 0.520 120.905 120.400 -0.025 0.000 2.382 17 D HA 0.453 5.093 4.640 0.000 0.000 0.240 17 D C 0.822 177.063 176.300 -0.099 0.000 1.146 17 D CA -0.039 53.932 54.000 -0.048 0.000 0.897 17 D CB 0.752 41.536 40.800 -0.026 0.000 1.197 17 D HN 0.517 nan 8.370 nan 0.000 0.432 18 R N 0.960 121.401 120.500 -0.098 0.000 2.312 18 R HA 0.503 4.843 4.340 0.000 0.000 0.311 18 R C -0.895 175.324 176.300 -0.135 0.000 1.004 18 R CA -0.623 55.399 56.100 -0.130 0.000 0.902 18 R CB 0.662 30.898 30.300 -0.106 0.000 1.073 18 R HN 0.300 nan 8.270 nan 0.000 0.457 19 V N 0.121 119.926 119.914 -0.181 0.000 3.049 19 V HA 0.655 4.775 4.120 0.000 0.000 0.309 19 V C -1.017 174.957 176.094 -0.201 0.000 1.148 19 V CA -0.608 61.590 62.300 -0.170 0.000 0.990 19 V CB 2.319 34.035 31.823 -0.178 0.000 1.039 19 V HN 0.766 nan 8.190 nan 0.000 0.430 20 T N 4.747 119.203 114.554 -0.162 0.000 2.848 20 T HA 0.722 5.072 4.350 0.000 0.000 0.285 20 T C -0.478 174.133 174.700 -0.148 0.000 0.995 20 T CA -0.194 61.804 62.100 -0.169 0.000 0.970 20 T CB 1.289 70.090 68.868 -0.112 0.000 0.976 20 T HN 0.705 nan 8.240 nan 0.000 0.441 21 I N 2.252 122.701 120.570 -0.201 0.000 2.493 21 I HA 0.489 4.659 4.170 0.000 0.000 0.298 21 I C 0.190 176.324 176.117 0.027 0.000 0.998 21 I CA -0.618 60.607 61.300 -0.124 0.000 1.137 21 I CB 2.098 39.924 38.000 -0.289 0.000 1.310 21 I HN 0.509 nan 8.210 nan 0.000 0.445 22 T N 3.669 118.331 114.554 0.181 0.000 2.908 22 T HA 0.406 4.756 4.350 0.000 0.000 0.290 22 T C -1.279 173.638 174.700 0.361 0.000 1.034 22 T CA -0.480 61.777 62.100 0.262 0.000 1.010 22 T CB 1.850 70.799 68.868 0.136 0.000 1.068 22 T HN 0.656 nan 8.240 nan 0.000 0.481 23 c N 3.196 122.002 118.600 0.344 0.000 2.446 23 c HA 0.760 5.330 4.570 0.000 0.000 0.329 23 c C -0.526 173.673 174.090 0.182 0.000 1.166 23 c CA -0.737 55.710 56.329 0.197 0.000 1.341 23 c CB 0.276 42.793 42.510 0.012 0.000 1.970 23 c HN 1.033 nan 8.230 nan 0.000 0.452 24 R N 4.478 125.055 120.500 0.128 0.000 2.494 24 R HA 0.773 5.113 4.340 0.000 0.000 0.305 24 R C -0.310 176.046 176.300 0.094 0.000 0.959 24 R CA -0.104 56.068 56.100 0.120 0.000 0.864 24 R CB 1.514 31.863 30.300 0.081 0.000 1.159 24 R HN 0.906 nan 8.270 nan 0.000 0.446 25 A N 1.956 124.842 122.820 0.111 0.000 2.282 25 A HA 0.287 4.607 4.320 0.000 0.000 0.319 25 A C 0.813 178.433 177.584 0.060 0.000 1.121 25 A CA -0.335 51.743 52.037 0.068 0.000 0.836 25 A CB 1.149 20.191 19.000 0.071 0.000 1.146 25 A HN 0.951 nan 8.150 nan 0.000 0.494 26 S N -0.387 115.338 115.700 0.042 0.000 2.515 26 S HA 0.077 4.547 4.470 0.000 0.000 0.231 26 S C 0.534 175.156 174.600 0.036 0.000 0.987 26 S CA 0.882 59.104 58.200 0.036 0.000 0.936 26 S CB -0.566 62.651 63.200 0.028 0.000 0.766 26 S HN 0.920 nan 8.310 nan 0.000 0.528 27 Q N -0.653 119.174 119.800 0.044 0.000 2.707 27 Q HA 0.444 4.784 4.340 0.000 0.000 0.307 27 Q C -1.917 174.122 176.000 0.066 0.000 0.934 27 Q CA -1.104 54.726 55.803 0.045 0.000 0.753 27 Q CB 0.199 28.959 28.738 0.037 0.000 1.478 27 Q HN -0.020 nan 8.270 nan 0.000 0.458 28 D N 0.351 120.790 120.400 0.065 0.000 2.450 28 D HA 0.090 4.730 4.640 0.000 0.000 0.247 28 D C -0.161 176.200 176.300 0.103 0.000 1.162 28 D CA 0.137 54.188 54.000 0.086 0.000 0.879 28 D CB 0.947 41.782 40.800 0.059 0.000 1.163 28 D HN 0.560 nan 8.370 nan 0.000 0.472 29 I N 3.109 123.764 120.570 0.141 0.000 4.018 29 I HA 0.045 4.215 4.170 0.000 0.000 0.337 29 I C 0.408 176.602 176.117 0.128 0.000 1.327 29 I CA -0.036 61.333 61.300 0.114 0.000 1.100 29 I CB -0.378 37.645 38.000 0.039 0.000 1.025 29 I HN 0.443 nan 8.210 nan 0.000 0.396 30 N N 2.530 121.292 118.700 0.103 0.000 2.721 30 N HA -0.279 4.461 4.740 0.000 0.000 0.249 30 N C 0.117 175.479 175.510 -0.247 0.000 1.072 30 N CA 0.997 54.040 53.050 -0.012 0.000 0.710 30 N CB -1.321 37.199 38.487 0.055 0.000 0.993 30 N HN 0.462 nan 8.380 nan 0.000 0.547 31 N N -2.657 115.973 118.700 -0.116 0.000 2.863 31 N HA -0.248 4.492 4.740 0.000 0.000 0.245 31 N C -0.868 174.384 175.510 -0.430 0.000 1.001 31 N CA 0.981 53.852 53.050 -0.297 0.000 0.901 31 N CB -1.308 36.810 38.487 -0.613 0.000 1.124 31 N HN 0.439 nan 8.380 nan 0.000 0.582 32 Y N 1.119 121.403 120.300 -0.027 0.000 2.623 32 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 32 Y C 0.550 176.336 175.900 -0.190 0.000 1.292 32 Y CA -0.084 58.037 58.100 0.034 0.000 1.840 32 Y CB 0.026 38.512 38.460 0.045 0.000 1.865 32 Y HN 0.145 nan 8.280 nan 0.000 0.440 33 L N 2.667 123.772 121.223 -0.198 0.000 2.410 33 L HA 0.562 4.902 4.340 0.000 0.000 0.270 33 L C -1.384 175.330 176.870 -0.260 0.000 0.983 33 L CA -0.410 54.181 54.840 -0.414 0.000 0.822 33 L CB 1.663 43.159 42.059 -0.939 0.000 1.285 33 L HN 0.365 nan 8.230 nan 0.000 0.409 34 N N 3.026 121.547 118.700 -0.299 0.000 2.262 34 N HA 0.602 5.342 4.740 0.000 0.000 0.295 34 N C -1.996 173.306 175.510 -0.346 0.000 1.161 34 N CA -0.530 52.399 53.050 -0.201 0.000 0.767 34 N CB 1.354 39.785 38.487 -0.093 0.000 1.499 34 N HN 0.413 nan 8.380 nan 0.000 0.476 35 W N 1.046 122.225 121.300 -0.203 0.000 2.632 35 W HA 0.495 5.155 4.660 -0.000 0.000 0.328 35 W C -0.977 175.334 176.519 -0.347 0.000 1.044 35 W CA -0.502 56.778 57.345 -0.109 0.000 1.225 35 W CB 0.934 30.400 29.460 0.010 0.000 1.396 35 W HN 0.393 nan 8.180 nan 0.000 0.499 36 Y N 1.258 121.843 120.300 0.476 0.000 2.485 36 Y HA 0.371 4.921 4.550 -0.000 0.000 0.345 36 Y C 0.034 176.117 175.900 0.305 0.000 0.998 36 Y CA -1.332 56.969 58.100 0.335 0.000 1.059 36 Y CB 1.956 40.593 38.460 0.296 0.000 1.234 36 Y HN 0.305 nan 8.280 nan 0.000 0.461 37 Q N 2.437 122.385 119.800 0.246 0.000 2.274 37 Q HA 0.463 4.803 4.340 0.000 0.000 0.260 37 Q C -1.487 174.524 176.000 0.019 0.000 0.974 37 Q CA -0.854 54.911 55.803 -0.062 0.000 0.876 37 Q CB 1.903 30.555 28.738 -0.143 0.000 1.297 37 Q HN 0.800 nan 8.270 nan 0.000 0.446 38 Q N 2.899 122.674 119.800 -0.040 0.000 2.263 38 Q HA 0.329 4.669 4.340 0.000 0.000 0.266 38 Q C -1.471 174.520 176.000 -0.015 0.000 1.002 38 Q CA -0.788 55.033 55.803 0.030 0.000 0.790 38 Q CB 1.439 30.257 28.738 0.134 0.000 1.272 38 Q HN 0.457 nan 8.270 nan 0.000 0.435 39 K N 3.223 123.621 120.400 -0.003 0.000 2.087 39 K HA 0.476 4.796 4.320 0.000 0.000 0.255 39 K C -2.519 174.092 176.600 0.017 0.000 0.988 39 K CA -2.013 54.278 56.287 0.007 0.000 0.915 39 K CB 0.794 33.303 32.500 0.015 0.000 1.043 39 K HN 0.490 nan 8.250 nan 0.000 0.457 40 P HA -0.053 nan 4.420 nan 0.000 0.260 40 P C 0.556 177.864 177.300 0.013 0.000 1.172 40 P CA 1.020 64.131 63.100 0.020 0.000 0.760 40 P CB 0.155 31.868 31.700 0.021 0.000 0.773 41 G N 1.868 110.672 108.800 0.007 0.000 2.162 41 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 41 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 41 G C 0.019 174.917 174.900 -0.003 0.000 0.976 41 G CA 0.081 45.181 45.100 0.001 0.000 0.655 41 G HN 0.556 nan 8.290 nan 0.000 0.533 42 K N -0.296 120.102 120.400 -0.002 0.000 2.400 42 K HA 0.781 5.101 4.320 0.000 0.000 0.246 42 K C 0.290 176.882 176.600 -0.014 0.000 0.995 42 K CA -0.396 55.889 56.287 -0.004 0.000 0.840 42 K CB 2.029 34.532 32.500 0.005 0.000 1.293 42 K HN 0.508 nan 8.250 nan 0.000 0.445 43 A N 2.013 124.822 122.820 -0.018 0.000 2.386 43 A HA 0.381 4.701 4.320 0.000 0.000 0.248 43 A C -2.260 175.314 177.584 -0.017 0.000 1.082 43 A CA -1.041 50.975 52.037 -0.034 0.000 0.789 43 A CB -0.563 18.417 19.000 -0.033 0.000 1.025 43 A HN 0.370 nan 8.150 nan 0.000 0.490 44 P HA 0.264 nan 4.420 nan 0.000 0.269 44 P C -0.842 176.523 177.300 0.107 0.000 1.209 44 P CA 0.039 63.157 63.100 0.031 0.000 0.776 44 P CB 0.410 32.069 31.700 -0.069 0.000 0.876 45 K N 1.870 122.379 120.400 0.182 0.000 2.378 45 K HA 0.543 4.863 4.320 0.000 0.000 0.252 45 K C -0.918 175.845 176.600 0.272 0.000 0.931 45 K CA -1.231 55.167 56.287 0.185 0.000 0.794 45 K CB 1.215 33.766 32.500 0.085 0.000 1.181 45 K HN 0.142 nan 8.250 nan 0.000 0.425 46 L N 4.079 125.457 121.223 0.259 0.000 2.499 46 L HA 0.063 4.403 4.340 0.000 0.000 0.273 46 L C -0.031 176.835 176.870 -0.007 0.000 1.195 46 L CA 0.431 55.296 54.840 0.042 0.000 0.882 46 L CB 0.186 42.281 42.059 0.060 0.000 1.133 46 L HN 0.943 nan 8.230 nan 0.000 0.483 47 L N 5.026 126.213 121.223 -0.061 0.000 2.433 47 L HA 0.366 4.706 4.340 0.000 0.000 0.200 47 L C 0.146 177.016 176.870 -0.001 0.000 1.059 47 L CA 0.128 54.916 54.840 -0.087 0.000 0.835 47 L CB 0.199 42.155 42.059 -0.172 0.000 1.076 47 L HN 0.478 nan 8.230 nan 0.000 0.481 48 I N -0.905 119.704 120.570 0.066 0.000 2.722 48 I HA 0.270 4.440 4.170 0.000 0.000 0.295 48 I C -1.454 174.768 176.117 0.175 0.000 1.161 48 I CA -0.855 60.509 61.300 0.107 0.000 1.032 48 I CB 2.524 40.613 38.000 0.148 0.000 1.244 48 I HN -0.055 nan 8.210 nan 0.000 0.421 49 Y N 3.248 123.586 120.300 0.063 0.000 2.576 49 Y HA 0.563 5.113 4.550 0.000 0.000 0.346 49 Y C -0.242 175.764 175.900 0.176 0.000 1.018 49 Y CA -1.879 56.266 58.100 0.076 0.000 1.050 49 Y CB 0.369 38.867 38.460 0.063 0.000 1.280 49 Y HN 0.547 nan 8.280 nan 0.000 0.474 50 Y N 2.096 122.484 120.300 0.146 0.000 3.078 50 Y HA -0.326 4.224 4.550 -0.000 0.000 0.202 50 Y C 0.983 176.874 175.900 -0.015 0.000 1.322 50 Y CA 1.382 59.516 58.100 0.056 0.000 1.118 50 Y CB -1.780 36.739 38.460 0.099 0.000 1.343 50 Y HN 1.082 nan 8.280 nan 0.000 0.499 51 T N -2.542 111.961 114.554 -0.085 0.000 12.209 51 T HA -0.347 4.003 4.350 0.000 0.000 0.417 51 T C 1.063 175.790 174.700 0.045 0.000 1.458 51 T CA 2.225 64.317 62.100 -0.013 0.000 2.409 51 T CB -1.500 67.319 68.868 -0.081 0.000 2.842 51 T HN 0.558 nan 8.240 nan 0.000 0.841 52 S N 0.010 115.680 115.700 -0.050 0.000 2.687 52 S HA 0.262 4.732 4.470 0.000 0.000 0.247 52 S C 0.281 174.818 174.600 -0.106 0.000 1.050 52 S CA -0.095 58.076 58.200 -0.048 0.000 1.063 52 S CB 1.275 64.442 63.200 -0.056 0.000 1.039 52 S HN 0.598 nan 8.310 nan 0.000 0.580 53 T N 3.451 117.864 114.554 -0.236 0.000 2.743 53 T HA 0.450 4.800 4.350 0.000 0.000 0.293 53 T C -0.426 174.047 174.700 -0.379 0.000 0.945 53 T CA -0.297 61.572 62.100 -0.383 0.000 1.030 53 T CB 0.763 69.201 68.868 -0.715 0.000 0.912 53 T HN -0.038 nan 8.240 nan 0.000 0.483 54 L N 3.559 124.686 121.223 -0.161 0.000 2.380 54 L HA 0.322 4.662 4.340 0.000 0.000 0.273 54 L C 0.666 177.556 176.870 0.034 0.000 1.138 54 L CA -0.236 54.577 54.840 -0.045 0.000 0.832 54 L CB 0.527 42.589 42.059 0.004 0.000 1.124 54 L HN 0.590 nan 8.230 nan 0.000 0.454 55 E N 1.765 122.048 120.200 0.138 0.000 2.418 55 E HA 0.108 4.458 4.350 0.000 0.000 0.261 55 E C -0.448 176.221 176.600 0.114 0.000 1.070 55 E CA 0.072 56.604 56.400 0.220 0.000 0.931 55 E CB 0.642 30.446 29.700 0.173 0.000 0.954 55 E HN 0.577 nan 8.360 nan 0.000 0.439 56 S N 2.127 117.892 115.700 0.109 0.000 2.560 56 S HA 0.394 4.864 4.470 0.000 0.000 0.284 56 S C 1.169 175.800 174.600 0.052 0.000 1.327 56 S CA 0.242 58.484 58.200 0.071 0.000 1.055 56 S CB 0.573 63.810 63.200 0.062 0.000 0.868 56 S HN 0.918 nan 8.310 nan 0.000 0.506 57 G N 1.089 109.916 108.800 0.045 0.000 2.284 57 G HA2 -0.275 3.685 3.960 0.000 0.000 0.247 57 G HA3 -0.275 3.685 3.960 0.000 0.000 0.247 57 G C 0.185 175.108 174.900 0.039 0.000 1.012 57 G CA 0.029 45.153 45.100 0.039 0.000 0.618 57 G HN 0.767 nan 8.290 nan 0.000 0.521 58 V N 3.448 123.380 119.914 0.030 0.000 2.529 58 V HA 0.351 4.471 4.120 0.000 0.000 0.292 58 V C -1.051 175.092 176.094 0.081 0.000 1.028 58 V CA -0.762 61.544 62.300 0.011 0.000 1.074 58 V CB 0.864 32.657 31.823 -0.049 0.000 0.958 58 V HN 0.247 nan 8.190 nan 0.000 0.481 59 P HA 0.019 nan 4.420 nan 0.000 0.265 59 P C 0.760 178.188 177.300 0.213 0.000 1.187 59 P CA 0.170 63.388 63.100 0.198 0.000 0.766 59 P CB 0.395 32.253 31.700 0.265 0.000 0.820 60 S N 2.564 118.330 115.700 0.110 0.000 2.555 60 S HA -0.123 4.347 4.470 0.000 0.000 0.230 60 S C 1.397 176.013 174.600 0.027 0.000 0.978 60 S CA 0.141 58.382 58.200 0.068 0.000 0.934 60 S CB -0.632 62.587 63.200 0.032 0.000 0.766 60 S HN 0.563 nan 8.310 nan 0.000 0.533 61 R N -0.095 120.401 120.500 -0.007 0.000 2.280 61 R HA 0.153 4.493 4.340 0.000 0.000 0.207 61 R C -0.499 175.648 176.300 -0.256 0.000 1.043 61 R CA 0.286 56.294 56.100 -0.152 0.000 1.006 61 R CB -0.511 29.645 30.300 -0.241 0.000 0.885 61 R HN 0.382 nan 8.270 nan 0.000 0.467 62 F N 2.013 121.913 119.950 -0.082 0.000 2.404 62 F HA 0.296 4.823 4.527 0.000 0.000 0.345 62 F C 0.437 176.167 175.800 -0.117 0.000 1.110 62 F CA -0.204 57.724 58.000 -0.119 0.000 1.130 62 F CB 1.653 40.598 39.000 -0.091 0.000 1.129 62 F HN 0.093 nan 8.300 nan 0.000 0.500 63 S N 1.474 117.171 115.700 -0.006 0.000 2.607 63 S HA 0.952 5.422 4.470 0.000 0.000 0.273 63 S C -0.712 173.849 174.600 -0.064 0.000 1.148 63 S CA -0.865 57.320 58.200 -0.026 0.000 0.833 63 S CB 1.838 65.010 63.200 -0.047 0.000 1.130 63 S HN 0.915 nan 8.310 nan 0.000 0.470 64 G N 0.044 108.830 108.800 -0.024 0.000 2.620 64 G HA2 0.704 4.664 3.960 0.000 0.000 0.301 64 G HA3 0.704 4.664 3.960 0.000 0.000 0.301 64 G C -1.222 173.707 174.900 0.048 0.000 1.347 64 G CA -0.716 44.396 45.100 0.021 0.000 0.971 64 G HN 0.903 nan 8.290 nan 0.000 0.488 65 S N -1.516 114.237 115.700 0.088 0.000 2.671 65 S HA 0.996 5.466 4.470 0.000 0.000 0.277 65 S C -0.013 174.635 174.600 0.080 0.000 1.165 65 S CA -0.048 58.180 58.200 0.047 0.000 0.822 65 S CB 1.950 65.144 63.200 -0.010 0.000 1.150 65 S HN 2.213 nan 8.310 nan 0.000 0.479 66 G N 0.168 108.938 108.800 -0.051 0.000 2.369 66 G HA2 0.444 4.404 3.960 0.000 0.000 0.307 66 G HA3 0.444 4.404 3.960 0.000 0.000 0.307 66 G C -1.155 173.477 174.900 -0.446 0.000 1.327 66 G CA 0.113 45.028 45.100 -0.309 0.000 0.963 66 G HN 1.190 nan 8.290 nan 0.000 0.590 67 S N -1.731 113.487 115.700 -0.803 0.000 2.597 67 S HA 0.727 5.197 4.470 0.000 0.000 0.274 67 S C 1.017 175.353 174.600 -0.440 0.000 1.132 67 S CA 1.206 59.152 58.200 -0.423 0.000 0.835 67 S CB 0.831 63.893 63.200 -0.229 0.000 1.092 67 S HN 2.971 nan 8.310 nan 0.000 0.457 68 G N 2.386 111.098 108.800 -0.148 0.000 2.646 68 G HA2 -0.386 3.574 3.960 0.000 0.000 0.324 68 G HA3 -0.386 3.574 3.960 0.000 0.000 0.324 68 G C 1.090 176.004 174.900 0.022 0.000 1.195 68 G CA 1.968 47.035 45.100 -0.055 0.000 0.976 68 G HN 2.031 nan 8.290 nan 0.000 0.546 69 T N -2.220 112.320 114.554 -0.024 0.000 3.022 69 T HA 0.420 4.771 4.350 0.000 0.000 0.250 69 T C 0.246 174.975 174.700 0.049 0.000 1.060 69 T CA 1.272 63.422 62.100 0.084 0.000 1.013 69 T CB 0.428 69.325 68.868 0.048 0.000 0.982 69 T HN 0.411 nan 8.240 nan 0.000 0.508 70 D N 0.788 121.036 120.400 -0.253 0.000 2.391 70 D HA 0.581 5.221 4.640 0.000 0.000 0.245 70 D C -1.445 174.560 176.300 -0.491 0.000 1.069 70 D CA -0.332 53.549 54.000 -0.197 0.000 0.831 70 D CB 1.173 41.894 40.800 -0.132 0.000 1.204 70 D HN 0.297 nan 8.370 nan 0.000 0.503 71 Y N -0.028 120.316 120.300 0.074 0.000 2.524 71 Y HA 0.552 5.102 4.550 0.000 0.000 0.347 71 Y C 0.341 176.408 175.900 0.278 0.000 1.005 71 Y CA -0.829 57.354 58.100 0.138 0.000 1.025 71 Y CB 2.422 40.936 38.460 0.090 0.000 1.275 71 Y HN 0.236 nan 8.280 nan 0.000 0.460 72 T N 0.220 115.011 114.554 0.396 0.000 2.903 72 T HA 0.717 5.067 4.350 0.000 0.000 0.299 72 T C -1.906 172.815 174.700 0.034 0.000 1.093 72 T CA -0.824 61.420 62.100 0.239 0.000 1.002 72 T CB 1.971 70.870 68.868 0.053 0.000 1.127 72 T HN 0.478 nan 8.240 nan 0.000 0.488 73 L N 1.382 122.378 121.223 -0.377 0.000 2.356 73 L HA 0.775 5.115 4.340 0.000 0.000 0.277 73 L C -0.823 175.780 176.870 -0.444 0.000 0.996 73 L CA -0.000 54.420 54.840 -0.699 0.000 0.822 73 L CB 1.974 43.084 42.059 -1.581 0.000 1.256 73 L HN 0.988 nan 8.230 nan 0.000 0.413 74 T N 6.235 120.600 114.554 -0.315 0.000 2.841 74 T HA 0.635 4.985 4.350 0.000 0.000 0.283 74 T C -0.363 174.143 174.700 -0.323 0.000 1.000 74 T CA -0.177 61.757 62.100 -0.277 0.000 0.977 74 T CB 1.187 69.942 68.868 -0.188 0.000 0.979 74 T HN 0.446 nan 8.240 nan 0.000 0.446 75 I N 2.667 123.003 120.570 -0.390 0.000 2.355 75 I HA 0.224 4.394 4.170 0.000 0.000 0.288 75 I C 1.515 177.424 176.117 -0.346 0.000 0.999 75 I CA -0.604 60.386 61.300 -0.516 0.000 1.163 75 I CB 1.827 39.425 38.000 -0.670 0.000 1.316 75 I HN 0.768 nan 8.210 nan 0.000 0.454 76 S N 2.852 118.377 115.700 -0.292 0.000 2.453 76 S HA -0.037 4.433 4.470 0.000 0.000 0.231 76 S C 0.848 175.346 174.600 -0.171 0.000 1.005 76 S CA 0.413 58.497 58.200 -0.194 0.000 0.949 76 S CB 0.092 63.202 63.200 -0.150 0.000 0.774 76 S HN 0.629 nan 8.310 nan 0.000 0.510 77 S N 0.388 115.967 115.700 -0.202 0.000 2.357 77 S HA 0.372 4.842 4.470 0.000 0.000 0.209 77 S C -1.018 173.475 174.600 -0.179 0.000 0.981 77 S CA -0.774 57.339 58.200 -0.146 0.000 1.106 77 S CB 0.095 63.234 63.200 -0.102 0.000 1.266 77 S HN 0.333 nan 8.310 nan 0.000 0.410 78 L N 4.471 125.580 121.223 -0.191 0.000 2.584 78 L HA 0.313 4.653 4.340 0.000 0.000 0.272 78 L C 0.316 177.134 176.870 -0.085 0.000 1.195 78 L CA 1.304 56.008 54.840 -0.226 0.000 0.920 78 L CB 0.374 42.272 42.059 -0.269 0.000 1.173 78 L HN 0.640 nan 8.230 nan 0.000 0.489 79 Q N 6.265 126.027 119.800 -0.063 0.000 2.204 79 Q HA 0.369 4.709 4.340 0.000 0.000 0.254 79 Q C -1.589 174.533 176.000 0.203 0.000 0.981 79 Q CA -2.185 53.657 55.803 0.064 0.000 0.897 79 Q CB 0.716 29.480 28.738 0.045 0.000 1.273 79 Q HN 0.331 nan 8.270 nan 0.000 0.464 80 P HA -0.220 nan 4.420 nan 0.000 0.216 80 P C 0.806 178.311 177.300 0.342 0.000 1.154 80 P CA 1.583 64.882 63.100 0.331 0.000 0.865 80 P CB 0.261 32.054 31.700 0.155 0.000 0.789 81 E N -0.755 119.573 120.200 0.213 0.000 2.472 81 E HA -0.169 4.181 4.350 0.000 0.000 0.200 81 E C 0.472 177.193 176.600 0.202 0.000 1.046 81 E CA 1.062 57.572 56.400 0.183 0.000 0.871 81 E CB -0.807 28.976 29.700 0.139 0.000 0.806 81 E HN 0.312 nan 8.360 nan 0.000 0.533 82 D N 0.221 120.733 120.400 0.186 0.000 2.354 82 D HA 0.063 4.703 4.640 0.000 0.000 0.209 82 D C -0.265 176.083 176.300 0.080 0.000 1.015 82 D CA 0.011 54.108 54.000 0.161 0.000 0.867 82 D CB -0.236 40.561 40.800 -0.005 0.000 0.933 82 D HN 0.111 nan 8.370 nan 0.000 0.520 83 F N 1.491 121.530 119.950 0.147 0.000 2.487 83 F HA 0.371 4.898 4.527 -0.000 0.000 0.364 83 F C 0.946 176.802 175.800 0.092 0.000 1.126 83 F CA -0.114 57.962 58.000 0.125 0.000 1.135 83 F CB 0.294 39.337 39.000 0.072 0.000 1.127 83 F HN -0.154 nan 8.300 nan 0.000 0.559 84 A N 1.997 124.907 122.820 0.149 0.000 2.467 84 A HA 0.753 5.073 4.320 0.000 0.000 0.301 84 A C -0.823 176.682 177.584 -0.132 0.000 1.126 84 A CA -0.858 51.157 52.037 -0.036 0.000 0.632 84 A CB 0.761 19.644 19.000 -0.195 0.000 1.331 84 A HN 0.296 nan 8.150 nan 0.000 0.482 85 T N 0.675 115.096 114.554 -0.222 0.000 2.867 85 T HA 0.649 4.999 4.350 0.000 0.000 0.282 85 T C -1.408 173.031 174.700 -0.436 0.000 1.000 85 T CA 0.313 62.286 62.100 -0.213 0.000 1.042 85 T CB 0.424 69.208 68.868 -0.140 0.000 0.973 85 T HN 0.349 nan 8.240 nan 0.000 0.465 86 Y N 0.982 121.223 120.300 -0.099 0.000 2.429 86 Y HA 0.593 5.143 4.550 0.000 0.000 0.342 86 Y C -0.697 175.169 175.900 -0.057 0.000 1.004 86 Y CA -1.018 57.123 58.100 0.067 0.000 1.075 86 Y CB 1.456 39.995 38.460 0.132 0.000 1.214 86 Y HN 0.576 nan 8.280 nan 0.000 0.455 87 Y N 1.139 121.756 120.300 0.529 0.000 2.462 87 Y HA 0.568 5.118 4.550 -0.000 0.000 0.346 87 Y C -0.115 176.045 175.900 0.434 0.000 0.976 87 Y CA -1.375 56.997 58.100 0.455 0.000 1.044 87 Y CB 1.559 40.269 38.460 0.416 0.000 1.230 87 Y HN 0.768 nan 8.280 nan 0.000 0.455 88 c N 1.608 120.346 118.600 0.230 0.000 2.399 88 c HA 0.830 5.400 4.570 0.000 0.000 0.348 88 c C -0.665 173.373 174.090 -0.088 0.000 1.183 88 c CA -0.679 55.451 56.329 -0.332 0.000 2.023 88 c CB 1.491 43.365 42.510 -1.059 0.000 2.361 88 c HN 0.848 nan 8.230 nan 0.000 0.521 89 Q N 1.499 121.152 119.800 -0.246 0.000 2.315 89 Q HA 0.444 4.784 4.340 0.000 0.000 0.273 89 Q C -1.531 174.262 176.000 -0.346 0.000 1.053 89 Q CA -0.025 55.529 55.803 -0.416 0.000 0.817 89 Q CB 2.356 30.705 28.738 -0.648 0.000 1.326 89 Q HN 0.990 nan 8.270 nan 0.000 0.423 90 Q N 0.982 120.589 119.800 -0.320 0.000 2.241 90 Q HA 0.662 5.002 4.340 0.000 0.000 0.254 90 Q C 0.199 176.097 176.000 -0.169 0.000 0.917 90 Q CA -0.156 55.516 55.803 -0.218 0.000 0.919 90 Q CB 1.452 30.089 28.738 -0.169 0.000 1.237 90 Q HN 0.706 nan 8.270 nan 0.000 0.434 91 G N 1.830 110.582 108.800 -0.079 0.000 3.575 91 G HA2 -0.026 3.934 3.960 0.000 0.000 0.273 91 G HA3 -0.026 3.934 3.960 0.000 0.000 0.273 91 G C 0.564 175.366 174.900 -0.163 0.000 1.053 91 G CA -0.040 44.996 45.100 -0.107 0.000 0.803 91 G HN 0.716 nan 8.290 nan 0.000 0.528 92 N N 0.156 118.826 118.700 -0.050 0.000 2.207 92 N HA -0.003 4.737 4.740 0.000 0.000 0.182 92 N C 0.523 175.985 175.510 -0.080 0.000 1.020 92 N CA 1.139 54.173 53.050 -0.026 0.000 0.858 92 N CB 0.365 38.944 38.487 0.153 0.000 0.991 92 N HN 0.091 nan 8.380 nan 0.000 0.427 93 T N 0.101 114.619 114.554 -0.060 0.000 2.893 93 T HA 0.481 4.831 4.350 0.000 0.000 0.291 93 T C -0.822 173.840 174.700 -0.064 0.000 1.028 93 T CA -0.662 61.407 62.100 -0.052 0.000 0.995 93 T CB 1.938 70.792 68.868 -0.023 0.000 1.051 93 T HN -0.025 nan 8.240 nan 0.000 0.470 94 L N 3.949 125.138 121.223 -0.057 0.000 2.325 94 L HA 0.504 4.844 4.340 0.000 0.000 0.279 94 L C -1.578 175.272 176.870 -0.034 0.000 1.054 94 L CA -1.910 52.899 54.840 -0.052 0.000 0.804 94 L CB 0.739 42.766 42.059 -0.053 0.000 1.200 94 L HN 0.448 nan 8.230 nan 0.000 0.436 95 P HA 0.223 nan 4.420 nan 0.000 0.272 95 P C -2.683 174.586 177.300 -0.051 0.000 1.223 95 P CA -1.357 61.725 63.100 -0.030 0.000 0.784 95 P CB -0.151 31.543 31.700 -0.010 0.000 0.923 96 P HA 0.082 nan 4.420 nan 0.000 0.265 96 P C -0.236 176.976 177.300 -0.147 0.000 1.193 96 P CA 0.439 63.449 63.100 -0.150 0.000 0.765 96 P CB 0.105 31.703 31.700 -0.169 0.000 0.823 97 T N -0.150 114.269 114.554 -0.225 0.000 2.906 97 T HA 0.736 5.086 4.350 0.000 0.000 0.295 97 T C -0.798 173.744 174.700 -0.263 0.000 1.061 97 T CA -0.641 61.400 62.100 -0.099 0.000 1.000 97 T CB 0.846 69.698 68.868 -0.025 0.000 1.103 97 T HN 0.014 nan 8.240 nan 0.000 0.486 98 F N 0.267 120.208 119.950 -0.015 0.000 2.556 98 F HA 0.722 5.249 4.527 0.000 0.000 0.327 98 F C 1.200 177.039 175.800 0.064 0.000 1.059 98 F CA -0.703 57.308 58.000 0.018 0.000 0.953 98 F CB 1.525 40.517 39.000 -0.013 0.000 1.227 98 F HN 1.002 nan 8.300 nan 0.000 0.478 99 G N -0.032 108.946 108.800 0.297 0.000 2.634 99 G HA2 0.398 4.358 3.960 0.000 0.000 0.255 99 G HA3 0.398 4.358 3.960 0.000 0.000 0.255 99 G C 0.505 175.605 174.900 0.334 0.000 1.205 99 G CA -0.126 45.118 45.100 0.240 0.000 0.884 99 G HN 0.905 nan 8.290 nan 0.000 0.549 100 A N -0.554 122.405 122.820 0.231 0.000 2.235 100 A HA 0.540 4.860 4.320 0.000 0.000 0.208 100 A C 1.425 179.123 177.584 0.190 0.000 1.172 100 A CA 1.252 53.424 52.037 0.225 0.000 0.786 100 A CB -0.950 18.132 19.000 0.138 0.000 0.804 100 A HN 2.545 nan 8.150 nan 0.000 0.479 101 G N -2.186 106.651 108.800 0.062 0.000 2.712 101 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 101 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 101 G C -0.534 174.317 174.900 -0.080 0.000 1.181 101 G CA -0.369 44.547 45.100 -0.306 0.000 0.762 101 G HN 0.673 nan 8.290 nan 0.000 0.641 102 T N 1.614 116.134 114.554 -0.056 0.000 2.890 102 T HA 0.533 4.883 4.350 0.000 0.000 0.295 102 T C -0.003 174.743 174.700 0.078 0.000 0.993 102 T CA -0.581 61.554 62.100 0.058 0.000 0.979 102 T CB 1.633 70.575 68.868 0.125 0.000 0.967 102 T HN 0.741 nan 8.240 nan 0.000 0.441 103 K N 3.095 123.533 120.400 0.063 0.000 2.248 103 K HA 0.495 4.815 4.320 0.000 0.000 0.281 103 K C -0.844 175.831 176.600 0.125 0.000 1.054 103 K CA -0.492 55.844 56.287 0.082 0.000 0.903 103 K CB 0.505 33.041 32.500 0.059 0.000 1.077 103 K HN 0.342 nan 8.250 nan 0.000 0.474 104 V N 5.823 125.842 119.914 0.176 0.000 2.364 104 V HA 0.286 4.406 4.120 0.000 0.000 0.272 104 V C -0.234 176.040 176.094 0.299 0.000 1.036 104 V CA -0.504 61.895 62.300 0.166 0.000 0.880 104 V CB 0.833 32.718 31.823 0.104 0.000 0.991 104 V HN 0.809 nan 8.190 nan 0.000 0.460 105 E N 4.282 124.670 120.200 0.313 0.000 2.244 105 E HA 0.496 4.846 4.350 0.000 0.000 0.266 105 E C -0.823 175.979 176.600 0.337 0.000 0.914 105 E CA -1.059 55.525 56.400 0.307 0.000 0.794 105 E CB 2.819 32.604 29.700 0.142 0.000 1.210 105 E HN 0.317 nan 8.360 nan 0.000 0.414 106 I N 1.936 122.512 120.570 0.009 0.000 2.638 106 I HA 0.174 4.344 4.170 0.000 0.000 0.286 106 I C 0.443 176.527 176.117 -0.056 0.000 1.088 106 I CA 0.598 61.746 61.300 -0.252 0.000 1.397 106 I CB 0.616 38.247 38.000 -0.614 0.000 1.414 106 I HN 0.680 nan 8.210 nan 0.000 0.566 107 K N 0.000 120.386 120.400 -0.023 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 107 K CB 0.000 32.519 32.500 0.031 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543