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 3dur_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTINGVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELK 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 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.005 54.000 0.007 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 1.445 122.018 120.570 0.004 0.000 2.471 2 I HA 0.208 4.390 4.170 0.020 0.000 0.286 2 I C 0.199 176.318 176.117 0.004 0.000 1.079 2 I CA -0.406 60.892 61.300 -0.003 0.000 1.398 2 I CB 0.744 38.738 38.000 -0.009 0.000 1.403 2 I HN 0.015 nan 8.210 nan 0.000 0.530 3 V N 7.630 127.549 119.914 0.009 0.000 2.407 3 V HA 0.342 4.474 4.120 0.020 0.000 0.278 3 V C 0.261 176.371 176.094 0.027 0.000 1.037 3 V CA -0.531 61.782 62.300 0.020 0.000 0.900 3 V CB 1.294 33.130 31.823 0.023 0.000 0.983 3 V HN 0.560 nan 8.190 nan 0.000 0.459 4 M N 4.840 124.460 119.600 0.033 0.000 2.114 4 M HA 0.393 4.884 4.480 0.020 0.000 0.332 4 M C -0.015 176.322 176.300 0.061 0.000 1.014 4 M CA -0.325 54.997 55.300 0.036 0.000 0.956 4 M CB 1.320 33.930 32.600 0.017 0.000 1.551 4 M HN 0.803 nan 8.290 nan 0.000 0.427 5 T N 1.588 116.184 114.554 0.070 0.000 2.792 5 T HA 0.691 5.053 4.350 0.020 0.000 0.280 5 T C -0.393 174.367 174.700 0.101 0.000 0.990 5 T CA -0.772 61.376 62.100 0.081 0.000 0.960 5 T CB 1.658 70.568 68.868 0.070 0.000 0.939 5 T HN 0.637 nan 8.240 nan 0.000 0.439 6 Q N 1.847 121.713 119.800 0.110 0.000 2.309 6 Q HA 0.664 5.016 4.340 0.020 0.000 0.264 6 Q C -0.775 175.295 176.000 0.117 0.000 1.008 6 Q CA -0.944 54.941 55.803 0.138 0.000 0.853 6 Q CB 2.206 31.038 28.738 0.157 0.000 1.314 6 Q HN 0.766 nan 8.270 nan 0.000 0.448 7 S N 2.054 117.830 115.700 0.127 0.000 2.541 7 S HA 0.669 5.151 4.470 0.020 0.000 0.280 7 S C -2.586 172.070 174.600 0.093 0.000 1.112 7 S CA -1.498 56.758 58.200 0.094 0.000 0.925 7 S CB 1.406 64.653 63.200 0.079 0.000 1.067 7 S HN 0.402 nan 8.310 nan 0.000 0.479 8 P HA 0.397 nan 4.420 nan 0.000 0.293 8 P C 0.274 177.608 177.300 0.056 0.000 1.304 8 P CA -0.448 62.684 63.100 0.054 0.000 0.767 8 P CB 0.622 32.345 31.700 0.039 0.000 1.247 9 S N -1.582 114.145 115.700 0.045 0.000 2.406 9 S HA 0.034 4.516 4.470 0.020 0.000 0.228 9 S C 1.082 175.702 174.600 0.034 0.000 1.020 9 S CA 0.801 59.025 58.200 0.040 0.000 0.965 9 S CB -0.247 62.974 63.200 0.034 0.000 0.798 9 S HN 0.570 nan 8.310 nan 0.000 0.488 10 S N 0.004 115.724 115.700 0.034 0.000 2.537 10 S HA 0.748 5.229 4.470 0.020 0.000 0.270 10 S C -1.562 173.056 174.600 0.029 0.000 1.142 10 S CA -0.929 57.290 58.200 0.032 0.000 0.870 10 S CB 1.175 64.390 63.200 0.025 0.000 1.112 10 S HN 0.396 nan 8.310 nan 0.000 0.466 11 L N 0.977 122.218 121.223 0.030 0.000 2.568 11 L HA 1.056 5.408 4.340 0.020 0.000 0.257 11 L C -1.480 175.400 176.870 0.017 0.000 1.024 11 L CA -1.071 53.780 54.840 0.019 0.000 0.854 11 L CB 1.443 43.509 42.059 0.011 0.000 1.460 11 L HN 0.771 nan 8.230 nan 0.000 0.409 12 A N 1.656 124.481 122.820 0.008 0.000 2.422 12 A HA 0.895 5.227 4.320 0.020 0.000 0.302 12 A C -0.714 176.867 177.584 -0.005 0.000 1.041 12 A CA -0.106 51.934 52.037 0.006 0.000 0.708 12 A CB 1.890 20.895 19.000 0.008 0.000 1.257 12 A HN 1.588 nan 8.150 nan 0.000 0.414 13 V N -1.049 118.859 119.914 -0.010 0.000 3.182 13 V HA 0.862 4.994 4.120 0.020 0.000 0.308 13 V C -0.063 176.021 176.094 -0.016 0.000 1.240 13 V CA -0.757 61.532 62.300 -0.019 0.000 1.063 13 V CB 1.330 33.132 31.823 -0.035 0.000 1.076 13 V HN 0.819 nan 8.190 nan 0.000 0.446 14 S N 1.063 116.751 115.700 -0.020 0.000 2.586 14 S HA 0.732 5.213 4.470 0.020 0.000 0.274 14 S C 0.499 175.086 174.600 -0.023 0.000 1.281 14 S CA 0.085 58.275 58.200 -0.017 0.000 1.035 14 S CB 1.283 64.474 63.200 -0.016 0.000 0.962 14 S HN 1.686 nan 8.310 nan 0.000 0.512 15 A N 1.368 124.178 122.820 -0.017 0.000 2.608 15 A HA 0.395 4.727 4.320 0.020 0.000 0.239 15 A C 1.551 179.117 177.584 -0.030 0.000 1.018 15 A CA 0.657 52.682 52.037 -0.020 0.000 0.766 15 A CB -1.188 17.805 19.000 -0.011 0.000 0.928 15 A HN 1.886 nan 8.150 nan 0.000 0.512 16 G N 1.388 110.163 108.800 -0.042 0.000 2.195 16 G HA2 -0.190 3.782 3.960 0.020 0.000 0.246 16 G HA3 -0.190 3.782 3.960 0.020 0.000 0.246 16 G C 0.077 174.943 174.900 -0.057 0.000 0.984 16 G CA 0.420 45.491 45.100 -0.048 0.000 0.633 16 G HN 0.903 nan 8.290 nan 0.000 0.525 17 E N 0.252 120.417 120.200 -0.059 0.000 2.312 17 E HA 0.455 4.817 4.350 0.020 0.000 0.259 17 E C 0.197 176.743 176.600 -0.089 0.000 1.122 17 E CA -0.547 55.815 56.400 -0.064 0.000 0.922 17 E CB 1.104 30.771 29.700 -0.055 0.000 1.109 17 E HN 0.383 nan 8.360 nan 0.000 0.442 18 K N 0.706 121.053 120.400 -0.087 0.000 2.156 18 K HA 0.360 4.692 4.320 0.020 0.000 0.271 18 K C -0.741 175.794 176.600 -0.108 0.000 0.995 18 K CA -0.522 55.699 56.287 -0.110 0.000 0.890 18 K CB 0.932 33.375 32.500 -0.095 0.000 1.073 18 K HN 0.347 nan 8.250 nan 0.000 0.454 19 V N -0.221 119.609 119.914 -0.140 0.000 3.040 19 V HA 0.697 4.829 4.120 0.020 0.000 0.312 19 V C -0.587 175.414 176.094 -0.155 0.000 1.115 19 V CA -0.862 61.360 62.300 -0.131 0.000 0.998 19 V CB 1.455 33.193 31.823 -0.141 0.000 1.042 19 V HN 0.959 nan 8.190 nan 0.000 0.433 20 T N 0.465 114.946 114.554 -0.122 0.000 2.903 20 T HA 0.856 5.218 4.350 0.020 0.000 0.299 20 T C -0.705 173.941 174.700 -0.089 0.000 1.093 20 T CA -0.769 61.256 62.100 -0.124 0.000 1.002 20 T CB 2.001 70.820 68.868 -0.081 0.000 1.127 20 T HN 1.356 nan 8.240 nan 0.000 0.488 21 M N 0.434 119.982 119.600 -0.087 0.000 2.531 21 M HA 0.739 5.231 4.480 0.020 0.000 0.286 21 M C -0.770 175.606 176.300 0.126 0.000 1.232 21 M CA -0.942 54.367 55.300 0.017 0.000 0.877 21 M CB 2.199 34.816 32.600 0.028 0.000 1.726 21 M HN 0.658 nan 8.290 nan 0.000 0.463 22 S N 0.762 116.580 115.700 0.198 0.000 2.549 22 S HA 0.754 5.236 4.470 0.020 0.000 0.297 22 S C -1.150 173.665 174.600 0.358 0.000 1.115 22 S CA -0.477 57.880 58.200 0.262 0.000 1.059 22 S CB 1.646 64.940 63.200 0.157 0.000 1.046 22 S HN 0.936 nan 8.310 nan 0.000 0.506 23 c N 4.923 123.759 118.600 0.392 0.000 2.446 23 c HA 0.714 5.296 4.570 0.020 0.000 0.329 23 c C -1.098 173.162 174.090 0.282 0.000 1.166 23 c CA -0.547 55.952 56.329 0.282 0.000 1.341 23 c CB -0.034 42.551 42.510 0.125 0.000 1.970 23 c HN 1.031 nan 8.230 nan 0.000 0.452 24 K N 3.400 123.913 120.400 0.189 0.000 2.316 24 K HA 0.707 5.039 4.320 0.020 0.000 0.251 24 K C -0.572 176.114 176.600 0.143 0.000 0.934 24 K CA -0.190 56.202 56.287 0.175 0.000 0.802 24 K CB 2.224 34.789 32.500 0.108 0.000 1.171 24 K HN 0.803 nan 8.250 nan 0.000 0.426 25 S N -0.035 115.760 115.700 0.158 0.000 2.503 25 S HA 0.188 4.670 4.470 0.020 0.000 0.301 25 S C 0.619 175.253 174.600 0.057 0.000 1.087 25 S CA -0.724 57.538 58.200 0.104 0.000 1.042 25 S CB 1.858 65.140 63.200 0.137 0.000 1.043 25 S HN 0.469 nan 8.310 nan 0.000 0.489 26 S N 0.705 116.422 115.700 0.027 0.000 2.469 26 S HA -0.003 4.479 4.470 0.020 0.000 0.238 26 S C 0.558 175.151 174.600 -0.013 0.000 0.998 26 S CA 0.912 59.117 58.200 0.008 0.000 0.957 26 S CB -0.410 62.792 63.200 0.003 0.000 0.764 26 S HN 0.796 nan 8.310 nan 0.000 0.514 27 Q N 0.415 120.196 119.800 -0.031 0.000 2.345 27 Q HA 0.350 4.702 4.340 0.020 0.000 0.275 27 Q C -0.891 175.051 176.000 -0.097 0.000 1.063 27 Q CA -0.420 55.334 55.803 -0.083 0.000 0.819 27 Q CB 1.856 30.511 28.738 -0.138 0.000 1.356 27 Q HN 0.159 nan 8.270 nan 0.000 0.418 28 S N 3.258 118.892 115.700 -0.108 0.000 2.546 28 S HA 0.137 4.619 4.470 0.020 0.000 0.290 28 S C 0.425 174.910 174.600 -0.192 0.000 1.290 28 S CA 0.096 58.248 58.200 -0.079 0.000 1.069 28 S CB 0.045 63.208 63.200 -0.062 0.000 0.846 28 S HN 0.541 nan 8.310 nan 0.000 0.495 29 L N 3.649 124.882 121.223 0.017 0.000 2.644 29 L HA 0.458 4.810 4.340 0.020 0.000 0.187 29 L C 0.498 177.562 176.870 0.324 0.000 1.767 29 L CA -1.281 53.604 54.840 0.074 0.000 3.065 29 L CB -0.492 41.694 42.059 0.212 0.000 2.923 29 L HN 0.509 nan 8.230 nan 0.000 0.799 30 K N 2.288 122.618 120.400 -0.117 0.000 2.421 30 K HA -0.195 4.137 4.320 0.020 0.000 0.244 30 K C -0.642 175.983 176.600 0.042 0.000 1.092 30 K CA 0.723 56.864 56.287 -0.243 0.000 1.129 30 K CB -0.805 31.276 32.500 -0.698 0.000 0.690 30 K HN 0.458 nan 8.250 nan 0.000 0.412 31 N N 2.107 120.870 118.700 0.106 0.000 2.444 31 N HA 0.066 4.818 4.740 0.020 0.000 0.271 31 N C -0.254 175.401 175.510 0.241 0.000 1.069 31 N CA -0.152 53.071 53.050 0.288 0.000 0.965 31 N CB 0.358 39.080 38.487 0.392 0.000 1.092 31 N HN 0.275 nan 8.380 nan 0.000 0.476 32 Y N 2.314 122.755 120.300 0.236 0.000 2.735 32 Y HA 0.291 4.853 4.550 0.020 0.000 0.354 32 Y C -0.043 175.893 175.900 0.061 0.000 1.288 32 Y CA -0.290 57.945 58.100 0.225 0.000 1.836 32 Y CB 0.044 38.658 38.460 0.257 0.000 1.920 32 Y HN 0.355 nan 8.280 nan 0.000 0.438 33 L N 1.306 122.548 121.223 0.031 0.000 2.470 33 L HA 0.918 5.269 4.340 0.020 0.000 0.268 33 L C -1.194 175.557 176.870 -0.199 0.000 0.964 33 L CA -0.442 54.236 54.840 -0.269 0.000 0.839 33 L CB 1.438 42.978 42.059 -0.866 0.000 1.276 33 L HN 0.202 nan 8.230 nan 0.000 0.403 34 A N 3.401 126.088 122.820 -0.222 0.000 2.469 34 A HA 0.850 5.182 4.320 0.020 0.000 0.299 34 A C -2.194 175.255 177.584 -0.226 0.000 1.098 34 A CA -0.486 51.464 52.037 -0.145 0.000 0.737 34 A CB 1.021 19.960 19.000 -0.103 0.000 1.312 34 A HN 0.701 nan 8.150 nan 0.000 0.414 35 W N -0.126 121.081 121.300 -0.155 0.000 2.666 35 W HA 0.694 5.362 4.660 0.012 0.000 0.334 35 W C -1.175 175.220 176.519 -0.207 0.000 1.051 35 W CA 0.149 57.498 57.345 0.006 0.000 1.224 35 W CB 1.624 31.124 29.460 0.067 0.000 1.405 35 W HN 0.613 nan 8.180 nan 0.000 0.513 36 Y N 0.939 121.518 120.300 0.464 0.000 2.536 36 Y HA 0.392 4.948 4.550 0.010 0.000 0.347 36 Y C -0.214 175.839 175.900 0.255 0.000 1.000 36 Y CA -1.453 56.832 58.100 0.308 0.000 1.051 36 Y CB 2.206 40.852 38.460 0.309 0.000 1.259 36 Y HN 0.287 nan 8.280 nan 0.000 0.468 37 Q N 2.409 122.331 119.800 0.203 0.000 2.340 37 Q HA 0.369 4.721 4.340 0.020 0.000 0.268 37 Q C -1.613 174.361 176.000 -0.043 0.000 1.031 37 Q CA -0.836 54.896 55.803 -0.118 0.000 0.804 37 Q CB 1.937 30.547 28.738 -0.214 0.000 1.286 37 Q HN 0.828 nan 8.270 nan 0.000 0.448 38 Q N 4.146 123.898 119.800 -0.080 0.000 2.464 38 Q HA 0.300 4.652 4.340 0.020 0.000 0.256 38 Q C -1.212 174.753 176.000 -0.060 0.000 1.020 38 Q CA -0.444 55.350 55.803 -0.015 0.000 0.716 38 Q CB 1.082 29.867 28.738 0.077 0.000 1.230 38 Q HN 0.509 nan 8.270 nan 0.000 0.494 39 K N 3.503 123.871 120.400 -0.053 0.000 2.355 39 K HA 0.218 4.550 4.320 0.020 0.000 0.270 39 K C -2.389 174.202 176.600 -0.015 0.000 1.003 39 K CA -1.570 54.697 56.287 -0.034 0.000 0.957 39 K CB 0.121 32.614 32.500 -0.011 0.000 0.939 39 K HN 0.387 nan 8.250 nan 0.000 0.482 40 P HA -0.097 nan 4.420 nan 0.000 0.261 40 P C 0.527 177.825 177.300 -0.003 0.000 1.183 40 P CA 1.002 64.102 63.100 -0.000 0.000 0.761 40 P CB 0.310 32.013 31.700 0.005 0.000 0.785 41 G N 1.981 110.778 108.800 -0.006 0.000 2.162 41 G HA2 -0.223 3.749 3.960 0.020 0.000 0.260 41 G HA3 -0.223 3.749 3.960 0.020 0.000 0.260 41 G C -0.009 174.883 174.900 -0.014 0.000 0.976 41 G CA 0.420 45.514 45.100 -0.010 0.000 0.655 41 G HN 0.704 nan 8.290 nan 0.000 0.533 42 Q N -1.115 118.676 119.800 -0.016 0.000 2.683 42 Q HA 0.737 5.089 4.340 0.020 0.000 0.302 42 Q C -0.005 175.980 176.000 -0.025 0.000 1.042 42 Q CA -0.330 55.463 55.803 -0.018 0.000 0.773 42 Q CB 0.831 29.563 28.738 -0.010 0.000 1.508 42 Q HN 0.557 nan 8.270 nan 0.000 0.459 43 S N 1.197 116.884 115.700 -0.022 0.000 2.544 43 S HA 0.179 4.661 4.470 0.020 0.000 0.290 43 S C -2.069 172.522 174.600 -0.015 0.000 1.276 43 S CA -0.729 57.456 58.200 -0.024 0.000 1.075 43 S CB -0.100 63.091 63.200 -0.015 0.000 0.849 43 S HN 0.347 nan 8.310 nan 0.000 0.494 44 P HA 0.234 nan 4.420 nan 0.000 0.271 44 P C -0.847 176.495 177.300 0.071 0.000 1.233 44 P CA -0.292 62.820 63.100 0.020 0.000 0.789 44 P CB 0.397 32.083 31.700 -0.022 0.000 0.951 45 K N 1.278 121.750 120.400 0.120 0.000 2.468 45 K HA 0.408 4.740 4.320 0.020 0.000 0.252 45 K C -1.304 175.375 176.600 0.132 0.000 0.932 45 K CA -0.982 55.361 56.287 0.094 0.000 0.794 45 K CB 1.265 33.772 32.500 0.012 0.000 1.241 45 K HN 0.253 nan 8.250 nan 0.000 0.428 46 L N 4.866 126.129 121.223 0.067 0.000 2.410 46 L HA 0.089 4.441 4.340 0.020 0.000 0.273 46 L C -0.068 176.711 176.870 -0.152 0.000 1.152 46 L CA 0.149 54.902 54.840 -0.145 0.000 0.855 46 L CB 0.629 42.608 42.059 -0.134 0.000 1.129 46 L HN 0.802 nan 8.230 nan 0.000 0.463 47 L N 5.713 126.818 121.223 -0.197 0.000 2.435 47 L HA 0.424 4.776 4.340 0.020 0.000 0.195 47 L C 0.383 177.203 176.870 -0.083 0.000 1.072 47 L CA 0.867 55.612 54.840 -0.158 0.000 0.833 47 L CB -0.176 41.800 42.059 -0.139 0.000 1.081 47 L HN 0.515 nan 8.230 nan 0.000 0.485 48 I N -1.218 119.333 120.570 -0.031 0.000 2.686 48 I HA 0.279 4.461 4.170 0.020 0.000 0.295 48 I C -1.274 174.853 176.117 0.015 0.000 1.114 48 I CA -0.907 60.397 61.300 0.006 0.000 1.038 48 I CB 2.374 40.447 38.000 0.123 0.000 1.238 48 I HN 0.044 nan 8.210 nan 0.000 0.420 49 Y N 1.910 122.134 120.300 -0.127 0.000 2.605 49 Y HA 0.567 5.126 4.550 0.016 0.000 0.343 49 Y C -0.826 175.048 175.900 -0.044 0.000 1.036 49 Y CA -1.720 56.247 58.100 -0.222 0.000 1.065 49 Y CB 0.640 38.809 38.460 -0.486 0.000 1.288 49 Y HN 0.590 nan 8.280 nan 0.000 0.481 50 W N 1.150 122.476 121.300 0.044 0.000 5.271 50 W HA -0.272 4.403 4.660 0.024 0.000 0.364 50 W C 1.140 177.658 176.519 -0.001 0.000 1.342 50 W CA 2.357 59.681 57.345 -0.035 0.000 0.899 50 W CB -2.075 27.353 29.460 -0.053 0.000 2.450 50 W HN 1.626 nan 8.180 nan 0.000 1.508 51 A N -2.420 120.532 122.820 0.219 0.000 3.275 51 A HA -0.394 3.938 4.320 0.020 0.000 0.241 51 A C 1.634 179.381 177.584 0.271 0.000 0.607 51 A CA 3.764 55.971 52.037 0.283 0.000 1.181 51 A CB -1.973 17.300 19.000 0.455 0.000 1.304 51 A HN 1.508 nan 8.150 nan 0.000 0.682 52 S N -2.680 113.114 115.700 0.157 0.000 2.817 52 S HA 0.434 4.916 4.470 0.020 0.000 0.262 52 S C 0.205 174.790 174.600 -0.025 0.000 1.051 52 S CA 0.922 59.173 58.200 0.086 0.000 1.185 52 S CB 0.204 63.463 63.200 0.098 0.000 1.152 52 S HN 0.903 nan 8.310 nan 0.000 0.653 53 T N 3.295 117.753 114.554 -0.160 0.000 2.744 53 T HA 0.416 4.778 4.350 0.020 0.000 0.291 53 T C -0.313 174.125 174.700 -0.438 0.000 0.957 53 T CA -0.408 61.481 62.100 -0.352 0.000 1.002 53 T CB 1.145 69.646 68.868 -0.611 0.000 0.919 53 T HN 0.348 nan 8.240 nan 0.000 0.468 54 R N 2.466 122.835 120.500 -0.218 0.000 2.390 54 R HA 0.230 4.582 4.340 0.020 0.000 0.291 54 R C 0.243 176.496 176.300 -0.079 0.000 1.070 54 R CA -0.594 55.437 56.100 -0.114 0.000 1.014 54 R CB 0.600 30.881 30.300 -0.032 0.000 1.007 54 R HN 0.542 nan 8.270 nan 0.000 0.466 55 E N 2.164 122.368 120.200 0.008 0.000 2.404 55 E HA 0.025 4.387 4.350 0.020 0.000 0.261 55 E C -0.875 175.757 176.600 0.053 0.000 1.074 55 E CA 0.132 56.607 56.400 0.126 0.000 0.917 55 E CB 0.870 30.612 29.700 0.070 0.000 0.965 55 E HN 0.520 nan 8.360 nan 0.000 0.433 56 S N 2.403 118.138 115.700 0.059 0.000 2.563 56 S HA 0.352 4.834 4.470 0.020 0.000 0.294 56 S C 1.115 175.722 174.600 0.012 0.000 1.279 56 S CA 0.581 58.798 58.200 0.029 0.000 1.069 56 S CB 0.180 63.392 63.200 0.020 0.000 0.828 56 S HN 0.908 nan 8.310 nan 0.000 0.497 57 G N 1.754 110.562 108.800 0.013 0.000 2.258 57 G HA2 -0.259 3.713 3.960 0.020 0.000 0.233 57 G HA3 -0.259 3.713 3.960 0.020 0.000 0.233 57 G C 0.144 175.051 174.900 0.010 0.000 1.006 57 G CA -0.077 45.028 45.100 0.010 0.000 0.620 57 G HN 0.757 nan 8.290 nan 0.000 0.511 58 V N 3.696 123.610 119.914 -0.000 0.000 2.555 58 V HA 0.412 4.544 4.120 0.020 0.000 0.286 58 V C -1.244 174.890 176.094 0.066 0.000 1.044 58 V CA -1.004 61.289 62.300 -0.012 0.000 1.026 58 V CB 1.076 32.850 31.823 -0.082 0.000 0.981 58 V HN 0.227 nan 8.190 nan 0.000 0.480 59 P HA 0.046 nan 4.420 nan 0.000 0.267 59 P C 0.168 177.596 177.300 0.213 0.000 1.200 59 P CA -0.053 63.162 63.100 0.191 0.000 0.772 59 P CB 0.399 32.258 31.700 0.265 0.000 0.855 60 D N 1.679 122.143 120.400 0.107 0.000 2.363 60 D HA -0.093 4.559 4.640 0.020 0.000 0.226 60 D C 1.347 177.667 176.300 0.033 0.000 1.020 60 D CA 0.509 54.553 54.000 0.073 0.000 0.892 60 D CB -0.311 40.509 40.800 0.034 0.000 0.900 60 D HN 0.175 nan 8.370 nan 0.000 0.531 61 R N -0.612 119.886 120.500 -0.003 0.000 2.153 61 R HA -0.135 4.217 4.340 0.020 0.000 0.252 61 R C -0.006 176.133 176.300 -0.269 0.000 1.158 61 R CA 0.837 56.827 56.100 -0.185 0.000 0.975 61 R CB -0.461 29.605 30.300 -0.390 0.000 0.871 61 R HN 0.276 nan 8.270 nan 0.000 0.450 62 F N 0.196 120.105 119.950 -0.069 0.000 2.411 62 F HA 0.198 4.725 4.527 -0.001 0.000 0.350 62 F C 0.248 175.980 175.800 -0.112 0.000 1.114 62 F CA -0.004 57.932 58.000 -0.107 0.000 1.135 62 F CB 1.797 40.753 39.000 -0.074 0.000 1.120 62 F HN -0.277 nan 8.300 nan 0.000 0.495 63 T N 2.304 116.852 114.554 -0.011 0.000 2.881 63 T HA 0.589 4.951 4.350 0.020 0.000 0.290 63 T C -0.023 174.617 174.700 -0.099 0.000 1.000 63 T CA -0.895 61.183 62.100 -0.037 0.000 0.978 63 T CB 1.597 70.435 68.868 -0.049 0.000 0.997 63 T HN 0.780 nan 8.240 nan 0.000 0.443 64 G N 1.569 110.339 108.800 -0.050 0.000 2.388 64 G HA2 0.680 4.652 3.960 0.020 0.000 0.330 64 G HA3 0.680 4.652 3.960 0.020 0.000 0.330 64 G C -0.471 174.490 174.900 0.102 0.000 1.142 64 G CA -0.572 44.519 45.100 -0.016 0.000 0.908 64 G HN 0.887 nan 8.290 nan 0.000 0.473 65 S N -0.252 115.553 115.700 0.175 0.000 2.671 65 S HA 0.942 5.424 4.470 0.020 0.000 0.277 65 S C 0.144 174.882 174.600 0.231 0.000 1.165 65 S CA 0.055 58.352 58.200 0.160 0.000 0.822 65 S CB 1.514 64.754 63.200 0.067 0.000 1.150 65 S HN 2.587 nan 8.310 nan 0.000 0.479 66 G N -0.095 108.765 108.800 0.101 0.000 2.685 66 G HA2 0.374 4.346 3.960 0.020 0.000 0.387 66 G HA3 0.374 4.346 3.960 0.020 0.000 0.387 66 G C -0.346 174.477 174.900 -0.128 0.000 1.324 66 G CA -0.051 45.009 45.100 -0.067 0.000 0.878 66 G HN 2.021 nan 8.290 nan 0.000 0.527 67 S N -1.591 113.786 115.700 -0.539 0.000 2.597 67 S HA 0.732 5.214 4.470 0.020 0.000 0.274 67 S C 1.026 175.363 174.600 -0.439 0.000 1.132 67 S CA 1.296 59.323 58.200 -0.289 0.000 0.835 67 S CB 0.825 63.993 63.200 -0.052 0.000 1.092 67 S HN 3.089 nan 8.310 nan 0.000 0.457 68 G N 2.349 111.096 108.800 -0.088 0.000 2.950 68 G HA2 -0.341 3.631 3.960 0.020 0.000 0.299 68 G HA3 -0.341 3.631 3.960 0.020 0.000 0.299 68 G C 0.936 175.845 174.900 0.017 0.000 1.310 68 G CA 1.481 46.565 45.100 -0.027 0.000 0.994 68 G HN 2.030 nan 8.290 nan 0.000 0.575 69 T N -2.098 112.388 114.554 -0.113 0.000 3.003 69 T HA 0.465 4.827 4.350 0.020 0.000 0.261 69 T C 0.203 174.847 174.700 -0.094 0.000 1.003 69 T CA 1.231 63.340 62.100 0.014 0.000 0.917 69 T CB 0.780 69.647 68.868 -0.002 0.000 1.084 69 T HN 0.650 nan 8.240 nan 0.000 0.522 70 D N 0.400 120.518 120.400 -0.469 0.000 2.425 70 D HA 0.556 5.208 4.640 0.020 0.000 0.240 70 D C -1.355 174.552 176.300 -0.655 0.000 1.080 70 D CA -0.658 53.124 54.000 -0.363 0.000 0.836 70 D CB 0.687 41.375 40.800 -0.186 0.000 1.125 70 D HN 0.170 nan 8.370 nan 0.000 0.525 71 F N 1.160 121.200 119.950 0.150 0.000 2.577 71 F HA 0.609 5.148 4.527 0.021 0.000 0.318 71 F C 0.491 176.487 175.800 0.325 0.000 1.065 71 F CA -0.873 57.278 58.000 0.252 0.000 0.929 71 F CB 2.493 41.668 39.000 0.292 0.000 1.237 71 F HN 0.134 nan 8.300 nan 0.000 0.468 72 T N 1.461 116.303 114.554 0.481 0.000 2.916 72 T HA 0.680 5.042 4.350 0.020 0.000 0.305 72 T C -2.032 172.653 174.700 -0.026 0.000 1.119 72 T CA -0.646 61.628 62.100 0.290 0.000 1.008 72 T CB 1.540 70.473 68.868 0.107 0.000 1.129 72 T HN 0.584 nan 8.240 nan 0.000 0.480 73 L N 2.907 123.822 121.223 -0.512 0.000 2.317 73 L HA 0.798 5.150 4.340 0.020 0.000 0.281 73 L C -0.363 176.242 176.870 -0.443 0.000 1.024 73 L CA 0.178 54.505 54.840 -0.855 0.000 0.810 73 L CB 1.977 43.080 42.059 -1.593 0.000 1.240 73 L HN 0.899 nan 8.230 nan 0.000 0.427 74 T N 6.089 120.444 114.554 -0.332 0.000 2.848 74 T HA 0.607 4.969 4.350 0.020 0.000 0.285 74 T C -0.470 174.051 174.700 -0.298 0.000 0.995 74 T CA -0.158 61.791 62.100 -0.252 0.000 0.970 74 T CB 0.978 69.746 68.868 -0.167 0.000 0.976 74 T HN 0.399 nan 8.240 nan 0.000 0.441 75 I N 3.502 123.868 120.570 -0.340 0.000 2.382 75 I HA 0.334 4.516 4.170 0.020 0.000 0.285 75 I C -0.366 175.558 176.117 -0.322 0.000 1.007 75 I CA -0.858 60.166 61.300 -0.460 0.000 1.142 75 I CB 1.221 38.874 38.000 -0.579 0.000 1.289 75 I HN 0.552 nan 8.210 nan 0.000 0.453 76 N N 5.689 124.218 118.700 -0.285 0.000 2.918 76 N HA 0.488 5.240 4.740 0.020 0.000 0.247 76 N C 0.180 175.585 175.510 -0.176 0.000 1.117 76 N CA -0.172 52.766 53.050 -0.187 0.000 1.005 76 N CB 1.039 39.441 38.487 -0.141 0.000 1.297 76 N HN 0.917 nan 8.380 nan 0.000 0.513 77 G N 0.185 108.886 108.800 -0.165 0.000 3.002 77 G HA2 -0.186 3.786 3.960 0.020 0.000 0.224 77 G HA3 -0.186 3.786 3.960 0.020 0.000 0.224 77 G C -0.390 174.419 174.900 -0.152 0.000 1.013 77 G CA -0.928 44.093 45.100 -0.131 0.000 1.200 77 G HN 0.340 nan 8.290 nan 0.000 0.589 78 V N 2.395 122.222 119.914 -0.145 0.000 2.599 78 V HA 0.171 4.303 4.120 0.020 0.000 0.300 78 V C 0.885 176.935 176.094 -0.073 0.000 1.034 78 V CA 0.321 62.540 62.300 -0.135 0.000 1.115 78 V CB 1.225 32.985 31.823 -0.105 0.000 0.934 78 V HN 0.655 nan 8.190 nan 0.000 0.485 79 Q N 2.857 122.628 119.800 -0.049 0.000 2.215 79 Q HA 0.507 4.859 4.340 0.020 0.000 0.256 79 Q C 1.244 177.260 176.000 0.028 0.000 0.972 79 Q CA -0.068 55.733 55.803 -0.003 0.000 0.889 79 Q CB 1.849 30.597 28.738 0.017 0.000 1.281 79 Q HN 0.762 nan 8.270 nan 0.000 0.456 80 A N 1.747 124.584 122.820 0.028 0.000 1.948 80 A HA -0.249 4.083 4.320 0.020 0.000 0.220 80 A C 1.655 179.275 177.584 0.059 0.000 1.177 80 A CA 1.966 54.025 52.037 0.037 0.000 0.636 80 A CB -0.284 18.732 19.000 0.027 0.000 0.815 80 A HN 0.792 nan 8.150 nan 0.000 0.449 81 E N 0.536 120.777 120.200 0.069 0.000 2.219 81 E HA -0.169 4.193 4.350 0.020 0.000 0.198 81 E C 0.936 177.619 176.600 0.139 0.000 0.998 81 E CA 1.355 57.811 56.400 0.092 0.000 0.818 81 E CB -0.184 29.576 29.700 0.100 0.000 0.741 81 E HN 0.604 nan 8.360 nan 0.000 0.477 82 D N -0.052 120.450 120.400 0.171 0.000 2.349 82 D HA -0.049 4.602 4.640 0.020 0.000 0.224 82 D C 0.332 176.801 176.300 0.281 0.000 1.029 82 D CA 0.042 54.218 54.000 0.294 0.000 0.879 82 D CB -0.074 40.882 40.800 0.261 0.000 0.906 82 D HN 0.095 nan 8.370 nan 0.000 0.528 83 L N 1.451 122.769 121.223 0.159 0.000 2.654 83 L HA 0.330 4.682 4.340 0.020 0.000 0.271 83 L C -0.115 176.806 176.870 0.086 0.000 1.169 83 L CA 0.134 55.048 54.840 0.122 0.000 0.947 83 L CB -1.241 40.861 42.059 0.072 0.000 1.232 83 L HN 0.033 nan 8.230 nan 0.000 0.486 84 A N 4.488 127.355 122.820 0.079 0.000 2.522 84 A HA 0.559 4.891 4.320 0.020 0.000 0.291 84 A C -1.408 176.110 177.584 -0.111 0.000 1.039 84 A CA -0.528 51.459 52.037 -0.083 0.000 0.643 84 A CB 0.536 19.367 19.000 -0.282 0.000 1.310 84 A HN 0.321 nan 8.150 nan 0.000 0.436 85 V N 0.940 120.743 119.914 -0.185 0.000 2.465 85 V HA 0.440 4.572 4.120 0.020 0.000 0.279 85 V C -0.982 174.867 176.094 -0.407 0.000 1.045 85 V CA -0.058 62.106 62.300 -0.228 0.000 0.938 85 V CB 0.725 32.382 31.823 -0.277 0.000 0.986 85 V HN 0.666 nan 8.190 nan 0.000 0.467 86 Y N 3.999 124.237 120.300 -0.103 0.000 2.328 86 Y HA 0.566 5.143 4.550 0.045 0.000 0.337 86 Y C -0.363 175.583 175.900 0.077 0.000 1.008 86 Y CA -0.351 57.823 58.100 0.123 0.000 1.129 86 Y CB 1.229 39.817 38.460 0.214 0.000 1.185 86 Y HN 0.530 nan 8.280 nan 0.000 0.476 87 Y N 2.206 122.792 120.300 0.478 0.000 2.377 87 Y HA 0.482 5.037 4.550 0.008 0.000 0.339 87 Y C 0.313 176.403 175.900 0.318 0.000 1.011 87 Y CA -1.260 57.072 58.100 0.387 0.000 1.093 87 Y CB 1.188 39.852 38.460 0.341 0.000 1.201 87 Y HN 0.721 nan 8.280 nan 0.000 0.455 88 c N 2.219 120.828 118.600 0.016 0.000 2.382 88 c HA 0.827 5.409 4.570 0.020 0.000 0.363 88 c C -0.538 173.468 174.090 -0.139 0.000 1.213 88 c CA -0.973 55.019 56.329 -0.562 0.000 2.363 88 c CB 1.049 42.797 42.510 -1.270 0.000 2.397 88 c HN 0.928 nan 8.230 nan 0.000 0.573 89 K N 1.826 122.069 120.400 -0.263 0.000 2.565 89 K HA 0.311 4.643 4.320 0.020 0.000 0.251 89 K C -1.145 175.293 176.600 -0.270 0.000 0.956 89 K CA -0.007 56.095 56.287 -0.309 0.000 0.809 89 K CB 1.746 33.938 32.500 -0.513 0.000 1.267 89 K HN 0.999 nan 8.250 nan 0.000 0.438 90 Q N 1.366 121.034 119.800 -0.220 0.000 2.288 90 Q HA 0.257 4.609 4.340 0.020 0.000 0.254 90 Q C -0.172 175.795 176.000 -0.054 0.000 0.932 90 Q CA 0.032 55.772 55.803 -0.104 0.000 0.902 90 Q CB 1.445 30.156 28.738 -0.044 0.000 1.203 90 Q HN 0.472 nan 8.270 nan 0.000 0.415 91 S N 1.199 116.950 115.700 0.085 0.000 2.855 91 S HA 0.095 4.577 4.470 0.020 0.000 0.249 91 S C 0.369 175.106 174.600 0.228 0.000 1.033 91 S CA -0.543 57.733 58.200 0.127 0.000 1.038 91 S CB -0.397 62.889 63.200 0.144 0.000 0.960 91 S HN 0.694 nan 8.310 nan 0.000 0.548 92 Y N 2.734 123.064 120.300 0.051 0.000 2.200 92 Y HA 0.206 4.767 4.550 0.019 0.000 0.290 92 Y C 0.584 176.386 175.900 -0.164 0.000 1.137 92 Y CA 1.438 59.444 58.100 -0.155 0.000 1.163 92 Y CB 0.157 38.555 38.460 -0.104 0.000 0.988 92 Y HN 0.518 nan 8.280 nan 0.000 0.518 93 N N 0.588 119.337 118.700 0.082 0.000 2.558 93 N HA 0.261 5.013 4.740 0.020 0.000 0.285 93 N C -0.843 174.670 175.510 0.005 0.000 1.112 93 N CA -0.127 52.934 53.050 0.018 0.000 0.857 93 N CB 0.463 39.014 38.487 0.106 0.000 1.376 93 N HN 0.345 nan 8.380 nan 0.000 0.526 94 L N 0.301 121.511 121.223 -0.022 0.000 6.780 94 L HA -0.398 3.954 4.340 0.020 0.000 0.053 94 L C -0.421 176.428 176.870 -0.035 0.000 1.778 94 L CA 1.016 55.841 54.840 -0.025 0.000 1.657 94 L CB -0.778 41.268 42.059 -0.022 0.000 2.738 94 L HN 0.603 nan 8.230 nan 0.000 1.065 95 R N -1.236 119.225 120.500 -0.066 0.000 2.626 95 R HA 0.706 5.058 4.340 0.020 0.000 0.274 95 R C -1.453 174.750 176.300 -0.161 0.000 1.031 95 R CA -0.427 55.588 56.100 -0.143 0.000 0.898 95 R CB 2.161 32.325 30.300 -0.228 0.000 1.222 95 R HN 0.472 nan 8.270 nan 0.000 0.455 96 T N 1.973 116.392 114.554 -0.224 0.000 2.991 96 T HA 0.481 4.842 4.350 0.020 0.000 0.303 96 T C -1.045 173.502 174.700 -0.254 0.000 1.015 96 T CA -0.596 61.412 62.100 -0.154 0.000 1.007 96 T CB 0.652 69.485 68.868 -0.058 0.000 1.034 96 T HN 0.190 nan 8.240 nan 0.000 0.446 97 F N 1.618 121.516 119.950 -0.086 0.000 2.371 97 F HA 0.603 5.145 4.527 0.025 0.000 0.329 97 F C 1.467 177.269 175.800 0.004 0.000 1.107 97 F CA -0.021 57.932 58.000 -0.079 0.000 1.137 97 F CB 0.784 39.668 39.000 -0.193 0.000 1.214 97 F HN 0.711 nan 8.300 nan 0.000 0.536 98 G N 0.431 109.391 108.800 0.267 0.000 2.653 98 G HA2 0.352 4.324 3.960 0.020 0.000 0.265 98 G HA3 0.352 4.324 3.960 0.020 0.000 0.265 98 G C 1.007 176.107 174.900 0.333 0.000 1.237 98 G CA -0.283 44.953 45.100 0.227 0.000 0.946 98 G HN 0.921 nan 8.290 nan 0.000 0.522 99 G N -1.453 107.485 108.800 0.230 0.000 2.848 99 G HA2 0.470 4.442 3.960 0.020 0.000 0.208 99 G HA3 0.470 4.442 3.960 0.020 0.000 0.208 99 G C 1.018 176.028 174.900 0.184 0.000 1.152 99 G CA 0.957 46.188 45.100 0.218 0.000 0.789 99 G HN 1.937 nan 8.290 nan 0.000 0.531 100 G N -1.496 107.355 108.800 0.085 0.000 2.755 100 G HA2 0.050 4.022 3.960 0.020 0.000 0.686 100 G HA3 0.050 4.022 3.960 0.020 0.000 0.686 100 G C -0.478 174.351 174.900 -0.118 0.000 1.427 100 G CA -0.292 44.582 45.100 -0.376 0.000 0.873 100 G HN 0.636 nan 8.290 nan 0.000 0.580 101 T N 1.876 116.385 114.554 -0.075 0.000 2.847 101 T HA 0.469 4.831 4.350 0.020 0.000 0.291 101 T C 0.312 175.044 174.700 0.055 0.000 0.998 101 T CA -0.560 61.567 62.100 0.045 0.000 0.967 101 T CB 1.404 70.352 68.868 0.133 0.000 0.954 101 T HN 0.729 nan 8.240 nan 0.000 0.441 102 K N 3.777 124.194 120.400 0.027 0.000 2.312 102 K HA 0.342 4.674 4.320 0.020 0.000 0.287 102 K C -0.633 176.021 176.600 0.091 0.000 1.062 102 K CA -0.661 55.655 56.287 0.048 0.000 0.934 102 K CB 0.402 32.914 32.500 0.020 0.000 1.027 102 K HN 0.357 nan 8.250 nan 0.000 0.478 103 L N 5.058 126.373 121.223 0.153 0.000 2.255 103 L HA 0.249 4.601 4.340 0.020 0.000 0.289 103 L C -0.828 176.100 176.870 0.097 0.000 1.046 103 L CA 0.261 55.185 54.840 0.140 0.000 0.816 103 L CB 0.912 43.118 42.059 0.244 0.000 1.197 103 L HN 0.662 nan 8.230 nan 0.000 0.427 104 E N 4.885 125.119 120.200 0.057 0.000 2.227 104 E HA 0.554 4.916 4.350 0.020 0.000 0.268 104 E C -1.161 175.458 176.600 0.032 0.000 0.990 104 E CA -0.782 55.643 56.400 0.042 0.000 0.856 104 E CB 1.652 31.370 29.700 0.029 0.000 1.159 104 E HN 0.502 nan 8.360 nan 0.000 0.401 105 L N 1.611 122.850 121.223 0.027 0.000 2.307 105 L HA 0.508 4.859 4.340 0.020 0.000 0.284 105 L C 0.080 176.956 176.870 0.010 0.000 1.023 105 L CA -0.850 54.000 54.840 0.017 0.000 0.810 105 L CB 0.980 43.050 42.059 0.019 0.000 1.231 105 L HN 0.344 nan 8.230 nan 0.000 0.423 106 K N 0.000 120.402 120.400 0.004 0.000 2.780 106 K HA 0.000 4.332 4.320 0.020 0.000 0.191 106 K CA 0.000 56.288 56.287 0.002 0.000 0.838 106 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543