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 1qw2_1_A DATA FIRST_RESID 14 DATA SEQUENCE NYFQGHMXQI DSIEIGGKVY QFFKSDLGNA PLLFIKGSKG YAXCGYLNXE DATA SEQUENCE TSNKVGDIAV RVXGVKTLDD XLSAKVVEAS QEAQKVGINP GDVLRNVIDK DATA SEQUENCE LG 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.572 175.510 0.103 0.000 1.280 14 N CA 0.000 53.051 53.050 0.001 0.000 0.885 14 N CB 0.000 38.530 38.487 0.071 0.000 1.341 15 Y N -0.920 119.419 120.300 0.066 0.000 2.655 15 Y HA 0.764 5.314 4.550 0.001 0.000 0.336 15 Y C -1.787 174.208 175.900 0.159 0.000 1.154 15 Y CA -1.615 56.540 58.100 0.093 0.000 1.055 15 Y CB 0.675 39.167 38.460 0.054 0.000 1.295 15 Y HN -0.149 nan 8.280 nan 0.000 0.465 16 F N 2.494 122.617 119.950 0.289 0.000 2.482 16 F HA 0.468 4.996 4.527 0.001 0.000 0.331 16 F C -0.519 175.432 175.800 0.252 0.000 1.115 16 F CA -0.869 57.239 58.000 0.180 0.000 0.955 16 F CB 2.067 41.122 39.000 0.091 0.000 1.136 16 F HN 0.741 nan 8.300 nan 0.000 0.452 17 Q N 4.530 124.018 119.800 -0.519 0.000 2.406 17 Q HA 0.304 4.644 4.340 0.001 0.000 0.242 17 Q C 0.729 176.230 176.000 -0.832 0.000 1.036 17 Q CA 0.111 55.652 55.803 -0.437 0.000 0.904 17 Q CB 1.192 29.814 28.738 -0.193 0.000 1.244 17 Q HN 1.082 nan 8.270 nan 0.000 0.478 18 G N 2.574 111.081 108.800 -0.487 0.000 2.408 18 G HA2 -0.139 3.822 3.960 0.001 0.000 0.215 18 G HA3 -0.139 3.822 3.960 0.001 0.000 0.215 18 G C 0.045 174.928 174.900 -0.030 0.000 1.156 18 G CA 0.471 45.436 45.100 -0.226 0.000 0.793 18 G HN 0.711 nan 8.290 nan 0.000 0.535 19 H N -1.227 117.764 119.070 -0.132 0.000 3.038 19 H HA 0.571 5.127 4.556 0.001 0.000 0.362 19 H C -0.552 174.719 175.328 -0.095 0.000 1.167 19 H CA -1.037 54.959 56.048 -0.086 0.000 1.197 19 H CB 1.713 31.450 29.762 -0.043 0.000 1.840 19 H HN 0.172 nan 8.280 nan 0.000 0.540 23 I N 2.042 122.565 120.570 -0.078 0.000 2.468 23 I HA 0.438 4.608 4.170 0.001 0.000 0.284 23 I C -1.200 174.959 176.117 0.071 0.000 1.038 23 I CA -0.652 60.657 61.300 0.016 0.000 1.083 23 I CB 1.666 39.723 38.000 0.095 0.000 1.223 23 I HN 0.400 nan 8.210 nan 0.000 0.443 24 D N 4.176 124.659 120.400 0.137 0.000 2.619 24 D HA 0.404 5.044 4.640 0.001 0.000 0.241 24 D C -0.800 175.602 176.300 0.170 0.000 1.087 24 D CA -0.449 53.647 54.000 0.161 0.000 0.851 24 D CB 2.444 43.369 40.800 0.209 0.000 1.474 24 D HN 0.231 nan 8.370 nan 0.000 0.478 25 S N 1.118 116.893 115.700 0.125 0.000 2.422 25 S HA 0.578 5.048 4.470 0.001 0.000 0.308 25 S C 0.339 175.010 174.600 0.119 0.000 1.097 25 S CA -0.752 57.522 58.200 0.124 0.000 1.099 25 S CB 0.227 63.479 63.200 0.086 0.000 0.976 25 S HN 0.373 nan 8.310 nan 0.000 0.471 26 I N 0.231 120.895 120.570 0.157 0.000 2.846 26 I HA 0.725 4.896 4.170 0.001 0.000 0.307 26 I C -0.513 175.714 176.117 0.184 0.000 1.053 26 I CA -0.898 60.484 61.300 0.137 0.000 1.050 26 I CB 1.970 40.035 38.000 0.108 0.000 1.239 26 I HN 0.437 nan 8.210 nan 0.000 0.439 27 E N 4.813 125.098 120.200 0.141 0.000 2.187 27 E HA 0.677 5.027 4.350 0.001 0.000 0.268 27 E C -1.652 175.042 176.600 0.158 0.000 0.896 27 E CA -0.748 55.746 56.400 0.156 0.000 0.766 27 E CB 2.084 31.835 29.700 0.086 0.000 1.142 27 E HN 0.680 nan 8.360 nan 0.000 0.408 28 I N 3.328 124.044 120.570 0.243 0.000 2.512 28 I HA 0.337 4.507 4.170 0.001 0.000 0.287 28 I C 0.577 176.804 176.117 0.183 0.000 1.069 28 I CA -0.739 60.662 61.300 0.167 0.000 1.056 28 I CB 2.090 40.140 38.000 0.083 0.000 1.229 28 I HN 0.880 nan 8.210 nan 0.000 0.429 29 G N 4.098 112.958 108.800 0.100 0.000 2.305 29 G HA2 -0.124 3.836 3.960 0.001 0.000 0.287 29 G HA3 -0.124 3.836 3.960 0.001 0.000 0.287 29 G C 1.016 175.964 174.900 0.081 0.000 1.036 29 G CA 0.740 45.890 45.100 0.083 0.000 0.887 29 G HN 1.648 nan 8.290 nan 0.000 0.505 30 G N -1.739 107.104 108.800 0.072 0.000 2.184 30 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 30 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 30 G C 0.347 175.267 174.900 0.033 0.000 0.975 30 G CA 1.277 46.405 45.100 0.047 0.000 0.642 30 G HN 1.018 nan 8.290 nan 0.000 0.536 31 K N -0.152 120.285 120.400 0.061 0.000 2.156 31 K HA 0.645 4.966 4.320 0.001 0.000 0.254 31 K C -0.030 176.493 176.600 -0.128 0.000 0.950 31 K CA -0.872 55.377 56.287 -0.063 0.000 0.849 31 K CB 2.691 35.131 32.500 -0.099 0.000 1.100 31 K HN 0.022 nan 8.250 nan 0.000 0.434 32 V N 3.128 122.878 119.914 -0.272 0.000 2.481 32 V HA 0.350 4.471 4.120 0.001 0.000 0.286 32 V C -0.922 174.929 176.094 -0.404 0.000 1.042 32 V CA -0.551 61.642 62.300 -0.179 0.000 0.928 32 V CB 0.251 32.026 31.823 -0.079 0.000 0.986 32 V HN 0.592 nan 8.190 nan 0.000 0.462 33 Y N 1.628 121.980 120.300 0.086 0.000 2.545 33 Y HA 0.565 5.115 4.550 0.001 0.000 0.348 33 Y C -0.020 175.968 175.900 0.146 0.000 1.002 33 Y CA -1.067 57.106 58.100 0.122 0.000 1.039 33 Y CB 1.924 40.462 38.460 0.130 0.000 1.271 33 Y HN 0.392 nan 8.280 nan 0.000 0.467 34 Q N 2.430 122.437 119.800 0.344 0.000 2.325 34 Q HA 0.292 4.633 4.340 0.001 0.000 0.262 34 Q C -1.485 174.704 176.000 0.316 0.000 0.968 34 Q CA -0.522 55.450 55.803 0.282 0.000 0.877 34 Q CB 2.273 31.156 28.738 0.242 0.000 1.253 34 Q HN 0.625 nan 8.270 nan 0.000 0.448 35 F N 3.996 124.005 119.950 0.098 0.000 2.420 35 F HA 0.590 5.118 4.527 0.001 0.000 0.342 35 F C -1.512 174.231 175.800 -0.095 0.000 1.113 35 F CA -1.361 56.639 58.000 0.000 0.000 1.059 35 F CB 0.653 39.649 39.000 -0.006 0.000 1.128 35 F HN 0.433 nan 8.300 nan 0.000 0.475 36 F N 6.922 126.034 119.950 -1.397 0.000 2.556 36 F HA 0.570 5.097 4.527 0.001 0.000 0.314 36 F C -1.478 173.518 175.800 -1.339 0.000 1.106 36 F CA -0.665 56.564 58.000 -1.285 0.000 0.911 36 F CB 1.368 39.510 39.000 -1.432 0.000 1.190 36 F HN 0.540 nan 8.300 nan 0.000 0.448 37 K N 4.304 123.709 120.400 -1.658 0.000 2.513 37 K HA 0.619 4.939 4.320 0.001 0.000 0.251 37 K C -1.889 174.050 176.600 -1.101 0.000 0.939 37 K CA -0.505 55.139 56.287 -1.070 0.000 0.793 37 K CB 1.942 34.092 32.500 -0.583 0.000 1.241 37 K HN 0.712 nan 8.250 nan 0.000 0.431 38 S N 2.601 117.897 115.700 -0.673 0.000 2.556 38 S HA 0.354 4.825 4.470 0.001 0.000 0.271 38 S C -1.455 173.037 174.600 -0.180 0.000 1.135 38 S CA -0.832 57.108 58.200 -0.434 0.000 0.858 38 S CB 1.276 64.387 63.200 -0.147 0.000 1.114 38 S HN 0.643 nan 8.310 nan 0.000 0.468 39 D N 1.726 121.991 120.400 -0.225 0.000 2.362 39 D HA 0.344 4.985 4.640 0.001 0.000 0.242 39 D C 0.501 176.865 176.300 0.107 0.000 1.132 39 D CA -0.037 53.926 54.000 -0.061 0.000 0.907 39 D CB 1.633 42.380 40.800 -0.089 0.000 1.195 39 D HN 0.391 nan 8.370 nan 0.000 0.429 40 L N 0.640 121.912 121.223 0.082 0.000 2.923 40 L HA 0.342 4.683 4.340 0.001 0.000 0.161 40 L C 0.824 177.708 176.870 0.023 0.000 1.202 40 L CA 0.818 55.674 54.840 0.027 0.000 0.920 40 L CB -0.024 41.958 42.059 -0.128 0.000 1.773 40 L HN 0.531 nan 8.230 nan 0.000 0.532 41 G N -1.222 107.619 108.800 0.068 0.000 3.302 41 G HA2 0.170 4.131 3.960 0.001 0.000 0.170 41 G HA3 0.170 4.131 3.960 0.001 0.000 0.170 41 G C -0.037 174.952 174.900 0.148 0.000 1.119 41 G CA 0.166 45.336 45.100 0.117 0.000 0.826 41 G HN 0.117 nan 8.290 nan 0.000 0.646 42 N N 1.052 119.852 118.700 0.165 0.000 2.515 42 N HA 0.209 4.949 4.740 0.001 0.000 0.185 42 N C 0.399 175.980 175.510 0.119 0.000 1.109 42 N CA 0.697 53.818 53.050 0.118 0.000 0.903 42 N CB 0.439 38.980 38.487 0.091 0.000 0.969 42 N HN 0.542 nan 8.380 nan 0.000 0.450 43 A N 0.954 123.894 122.820 0.201 0.000 2.454 43 A HA 0.635 4.955 4.320 0.001 0.000 0.302 43 A C -2.593 175.169 177.584 0.296 0.000 1.079 43 A CA -1.387 50.755 52.037 0.173 0.000 0.731 43 A CB 2.065 21.083 19.000 0.030 0.000 1.299 43 A HN -0.138 nan 8.150 nan 0.000 0.413 44 P HA 0.424 nan 4.420 nan 0.000 0.278 44 P C -0.856 176.607 177.300 0.270 0.000 1.266 44 P CA -0.437 62.760 63.100 0.162 0.000 0.807 44 P CB 1.226 32.958 31.700 0.052 0.000 1.094 45 L N 2.662 123.992 121.223 0.177 0.000 2.307 45 L HA 0.609 4.950 4.340 0.001 0.000 0.284 45 L C -0.780 176.165 176.870 0.125 0.000 1.023 45 L CA -0.824 54.160 54.840 0.241 0.000 0.810 45 L CB 0.482 42.658 42.059 0.196 0.000 1.231 45 L HN 0.310 nan 8.230 nan 0.000 0.423 46 L N 2.781 124.107 121.223 0.173 0.000 2.472 46 L HA 0.769 5.109 4.340 0.001 0.000 0.260 46 L C -1.410 175.583 176.870 0.205 0.000 0.963 46 L CA -0.777 54.070 54.840 0.011 0.000 0.829 46 L CB 1.995 44.049 42.059 -0.008 0.000 1.348 46 L HN 0.675 nan 8.230 nan 0.000 0.408 47 F N 0.439 120.435 119.950 0.077 0.000 2.686 47 F HA 0.856 5.384 4.527 0.001 0.000 0.311 47 F C -1.700 174.220 175.800 0.200 0.000 1.128 47 F CA -1.288 56.808 58.000 0.159 0.000 0.946 47 F CB 1.464 40.541 39.000 0.129 0.000 1.336 47 F HN 0.357 nan 8.300 nan 0.000 0.457 48 I N 2.754 123.686 120.570 0.603 0.000 2.447 48 I HA 0.387 4.557 4.170 0.001 0.000 0.287 48 I C -0.913 175.539 176.117 0.558 0.000 1.023 48 I CA -0.800 60.808 61.300 0.513 0.000 1.083 48 I CB 1.949 40.150 38.000 0.335 0.000 1.245 48 I HN 0.569 nan 8.210 nan 0.000 0.434 49 K N 5.004 125.745 120.400 0.569 0.000 2.345 49 K HA 0.711 5.032 4.320 0.001 0.000 0.255 49 K C -0.638 176.209 176.600 0.412 0.000 0.934 49 K CA -0.306 56.253 56.287 0.454 0.000 0.801 49 K CB 2.326 35.030 32.500 0.340 0.000 1.137 49 K HN 0.801 nan 8.250 nan 0.000 0.424 50 G N 0.381 109.398 108.800 0.362 0.000 2.820 50 G HA2 0.202 4.163 3.960 0.001 0.000 0.291 50 G HA3 0.202 4.163 3.960 0.001 0.000 0.291 50 G C 0.690 175.638 174.900 0.080 0.000 1.323 50 G CA -0.320 44.889 45.100 0.181 0.000 1.055 50 G HN 0.587 nan 8.290 nan 0.000 0.520 51 S N -1.125 114.565 115.700 -0.016 0.000 2.453 51 S HA -0.024 4.447 4.470 0.001 0.000 0.231 51 S C 1.591 176.209 174.600 0.030 0.000 1.005 51 S CA 1.133 59.333 58.200 -0.000 0.000 0.949 51 S CB -0.042 63.136 63.200 -0.036 0.000 0.774 51 S HN 0.533 nan 8.310 nan 0.000 0.510 52 K N 0.487 120.916 120.400 0.048 0.000 2.365 52 K HA 0.406 4.726 4.320 0.001 0.000 0.195 52 K C 0.997 177.633 176.600 0.059 0.000 1.079 52 K CA 0.470 56.785 56.287 0.047 0.000 0.979 52 K CB 0.761 33.283 32.500 0.037 0.000 0.929 52 K HN 0.439 nan 8.250 nan 0.000 0.523 53 G N 0.133 108.990 108.800 0.094 0.000 2.619 53 G HA2 0.459 4.420 3.960 0.001 0.000 0.305 53 G HA3 0.459 4.420 3.960 0.001 0.000 0.305 53 G C -2.011 172.985 174.900 0.161 0.000 1.330 53 G CA -0.788 44.344 45.100 0.054 0.000 0.789 53 G HN 0.119 nan 8.290 nan 0.000 0.487 54 Y N -2.515 117.824 120.300 0.064 0.000 2.625 54 Y HA 0.895 5.446 4.550 0.001 0.000 0.338 54 Y C -0.076 175.877 175.900 0.088 0.000 1.123 54 Y CA -1.177 56.976 58.100 0.089 0.000 1.046 54 Y CB 1.147 39.612 38.460 0.009 0.000 1.299 54 Y HN 1.141 nan 8.280 nan 0.000 0.464 58 G N -0.542 108.271 108.800 0.022 0.000 2.501 58 G HA2 -0.106 3.855 3.960 0.001 0.000 0.220 58 G HA3 -0.106 3.855 3.960 0.001 0.000 0.220 58 G C 0.737 175.626 174.900 -0.018 0.000 1.114 58 G CA 1.497 46.574 45.100 -0.039 0.000 0.757 58 G HN 0.817 nan 8.290 nan 0.000 0.559 59 Y N -0.538 119.808 120.300 0.077 0.000 2.571 59 Y HA 0.183 4.734 4.550 0.001 0.000 0.294 59 Y C 1.387 177.328 175.900 0.068 0.000 1.141 59 Y CA -0.836 57.305 58.100 0.070 0.000 1.308 59 Y CB -0.242 38.265 38.460 0.078 0.000 1.002 59 Y HN 0.130 nan 8.280 nan 0.000 0.551 60 L N 1.340 122.693 121.223 0.217 0.000 2.410 60 L HA 0.120 4.461 4.340 0.001 0.000 0.273 60 L C 0.155 177.100 176.870 0.125 0.000 1.152 60 L CA 0.040 54.979 54.840 0.166 0.000 0.855 60 L CB 0.077 42.246 42.059 0.183 0.000 1.129 60 L HN 0.057 nan 8.230 nan 0.000 0.463 64 T N 1.041 115.618 114.554 0.038 0.000 2.812 64 T HA -0.067 4.283 4.350 0.001 0.000 0.264 64 T C 1.981 176.711 174.700 0.050 0.000 1.042 64 T CA 1.681 63.803 62.100 0.037 0.000 1.140 64 T CB -0.118 68.771 68.868 0.035 0.000 0.870 64 T HN -0.017 nan 8.240 nan 0.000 0.445 65 S N 1.929 117.673 115.700 0.074 0.000 2.370 65 S HA -0.127 4.343 4.470 0.001 0.000 0.226 65 S C 2.099 176.726 174.600 0.044 0.000 1.033 65 S CA 0.924 59.180 58.200 0.093 0.000 1.011 65 S CB -0.399 62.856 63.200 0.092 0.000 0.852 65 S HN 0.437 nan 8.310 nan 0.000 0.457 66 N N 1.231 119.947 118.700 0.027 0.000 2.188 66 N HA -0.058 4.682 4.740 0.001 0.000 0.184 66 N C 1.658 177.177 175.510 0.015 0.000 1.018 66 N CA 0.860 53.918 53.050 0.013 0.000 0.858 66 N CB -0.318 38.175 38.487 0.009 0.000 0.989 66 N HN 0.472 nan 8.380 nan 0.000 0.426 67 K N 1.225 121.636 120.400 0.018 0.000 2.063 67 K HA -0.107 4.213 4.320 0.001 0.000 0.208 67 K C 1.495 178.103 176.600 0.014 0.000 1.048 67 K CA 1.487 57.782 56.287 0.014 0.000 0.928 67 K CB 0.074 32.582 32.500 0.014 0.000 0.713 67 K HN 0.137 nan 8.250 nan 0.000 0.442 68 V N -2.621 117.305 119.914 0.021 0.000 3.633 68 V HA 0.341 4.462 4.120 0.001 0.000 0.283 68 V C 0.775 176.882 176.094 0.022 0.000 1.305 68 V CA 0.355 62.667 62.300 0.020 0.000 1.153 68 V CB -0.341 31.496 31.823 0.023 0.000 0.950 68 V HN 0.441 nan 8.190 nan 0.000 0.432 69 G N 0.495 109.306 108.800 0.018 0.000 2.198 69 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 69 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 69 G C -0.283 174.625 174.900 0.013 0.000 1.042 69 G CA 0.320 45.427 45.100 0.012 0.000 0.791 69 G HN 0.608 nan 8.290 nan 0.000 0.502 70 D N -0.506 119.907 120.400 0.022 0.000 2.344 70 D HA 0.413 5.054 4.640 0.001 0.000 0.244 70 D C 1.057 177.313 176.300 -0.073 0.000 1.134 70 D CA -0.133 53.876 54.000 0.014 0.000 0.930 70 D CB 0.916 41.771 40.800 0.092 0.000 1.175 70 D HN 0.226 nan 8.370 nan 0.000 0.437 71 I N 1.399 121.899 120.570 -0.118 0.000 2.291 71 I HA 0.404 4.574 4.170 0.001 0.000 0.290 71 I C -0.058 175.842 176.117 -0.363 0.000 1.050 71 I CA -0.143 61.066 61.300 -0.152 0.000 1.245 71 I CB 0.539 38.488 38.000 -0.085 0.000 1.405 71 I HN 0.237 nan 8.210 nan 0.000 0.478 72 A N 6.247 128.841 122.820 -0.378 0.000 2.539 72 A HA 0.870 5.190 4.320 0.001 0.000 0.296 72 A C -0.941 176.483 177.584 -0.268 0.000 1.073 72 A CA -0.565 51.115 52.037 -0.595 0.000 0.700 72 A CB 2.048 20.573 19.000 -0.791 0.000 1.296 72 A HN 0.445 nan 8.150 nan 0.000 0.405 73 V N -1.010 118.785 119.914 -0.198 0.000 2.876 73 V HA 0.881 5.001 4.120 0.001 0.000 0.312 73 V C -0.470 175.630 176.094 0.010 0.000 1.085 73 V CA -0.915 61.347 62.300 -0.063 0.000 0.945 73 V CB 1.672 33.473 31.823 -0.036 0.000 1.017 73 V HN 1.099 nan 8.190 nan 0.000 0.428 74 R N 2.390 122.907 120.500 0.028 0.000 2.494 74 R HA 0.858 5.198 4.340 0.001 0.000 0.305 74 R C -0.767 175.562 176.300 0.049 0.000 0.959 74 R CA -0.366 55.771 56.100 0.062 0.000 0.864 74 R CB 2.022 32.356 30.300 0.057 0.000 1.159 74 R HN 1.102 nan 8.270 nan 0.000 0.446 78 V N -2.137 117.789 119.914 0.019 0.000 2.630 78 V HA 0.817 4.937 4.120 0.001 0.000 0.305 78 V C 0.409 176.532 176.094 0.049 0.000 1.046 78 V CA -0.849 61.473 62.300 0.037 0.000 0.934 78 V CB 1.921 33.781 31.823 0.062 0.000 1.003 78 V HN 0.140 nan 8.190 nan 0.000 0.451 79 K N 1.469 121.898 120.400 0.048 0.000 2.538 79 K HA 0.258 4.578 4.320 0.001 0.000 0.215 79 K C 0.430 177.075 176.600 0.076 0.000 1.345 79 K CA 0.619 56.938 56.287 0.053 0.000 0.985 79 K CB 1.295 33.811 32.500 0.027 0.000 1.116 79 K HN 0.961 nan 8.250 nan 0.000 0.582 80 T N -2.237 112.356 114.554 0.065 0.000 2.865 80 T HA 0.258 4.608 4.350 0.001 0.000 0.294 80 T C 0.627 175.300 174.700 -0.046 0.000 1.119 80 T CA -0.892 61.232 62.100 0.040 0.000 1.007 80 T CB 1.530 70.379 68.868 -0.033 0.000 1.225 80 T HN -0.071 nan 8.240 nan 0.000 0.515 81 L N 0.849 121.854 121.223 -0.363 0.000 2.042 81 L HA 0.049 4.390 4.340 0.001 0.000 0.210 81 L C 1.857 178.551 176.870 -0.294 0.000 1.076 81 L CA 2.154 56.592 54.840 -0.670 0.000 0.749 81 L CB -1.164 40.171 42.059 -1.206 0.000 0.893 81 L HN 0.759 nan 8.230 nan 0.000 0.432 82 D N -0.036 120.233 120.400 -0.218 0.000 2.123 82 D HA -0.132 4.509 4.640 0.001 0.000 0.196 82 D C 0.801 177.052 176.300 -0.082 0.000 0.992 82 D CA 0.975 54.896 54.000 -0.131 0.000 0.833 82 D CB -0.384 40.355 40.800 -0.102 0.000 0.954 82 D HN 0.468 nan 8.370 nan 0.000 0.455 86 S N 0.746 116.424 115.700 -0.035 0.000 2.575 86 S HA 0.391 4.861 4.470 0.001 0.000 0.215 86 S C 0.769 175.359 174.600 -0.016 0.000 0.966 86 S CA 0.403 58.587 58.200 -0.027 0.000 0.911 86 S CB 0.320 63.504 63.200 -0.028 0.000 0.780 86 S HN 0.349 nan 8.310 nan 0.000 0.514 87 A N 1.968 124.782 122.820 -0.010 0.000 2.322 87 A HA 0.467 4.787 4.320 0.001 0.000 0.269 87 A C 0.104 177.688 177.584 -0.001 0.000 1.094 87 A CA -0.355 51.681 52.037 -0.001 0.000 0.807 87 A CB 0.392 19.398 19.000 0.010 0.000 1.047 87 A HN 0.301 nan 8.150 nan 0.000 0.487 88 K N 0.925 121.325 120.400 0.000 0.000 2.172 88 K HA 0.414 4.734 4.320 0.001 0.000 0.276 88 K C -0.761 175.841 176.600 0.003 0.000 1.013 88 K CA -0.630 55.657 56.287 -0.001 0.000 0.913 88 K CB 1.599 34.097 32.500 -0.002 0.000 1.055 88 K HN 0.412 nan 8.250 nan 0.000 0.461 89 V N 3.759 123.674 119.914 0.002 0.000 2.540 89 V HA -0.091 4.029 4.120 0.001 0.000 0.297 89 V C 1.259 177.355 176.094 0.003 0.000 1.024 89 V CA 0.335 62.637 62.300 0.003 0.000 1.105 89 V CB 0.842 32.663 31.823 -0.003 0.000 0.938 89 V HN 0.665 nan 8.190 nan 0.000 0.482 90 V N 3.905 123.824 119.914 0.007 0.000 2.685 90 V HA 0.141 4.262 4.120 0.001 0.000 0.244 90 V C 0.782 176.878 176.094 0.005 0.000 1.054 90 V CA 1.027 63.330 62.300 0.006 0.000 1.076 90 V CB -0.077 31.751 31.823 0.008 0.000 0.725 90 V HN 0.911 nan 8.190 nan 0.000 0.467 91 E N -0.823 119.380 120.200 0.006 0.000 2.314 91 E HA 0.709 5.059 4.350 0.001 0.000 0.272 91 E C -1.034 175.562 176.600 -0.007 0.000 0.884 91 E CA -0.381 56.020 56.400 0.003 0.000 0.753 91 E CB 2.501 32.207 29.700 0.010 0.000 1.213 91 E HN 0.289 nan 8.360 nan 0.000 0.432 92 A N 1.651 124.463 122.820 -0.014 0.000 2.371 92 A HA 0.584 4.904 4.320 0.001 0.000 0.311 92 A C -0.057 177.508 177.584 -0.031 0.000 1.068 92 A CA -0.726 51.294 52.037 -0.029 0.000 0.744 92 A CB 1.261 20.246 19.000 -0.025 0.000 1.239 92 A HN 0.608 nan 8.150 nan 0.000 0.435 93 S N 1.782 117.451 115.700 -0.051 0.000 2.596 93 S HA 0.116 4.587 4.470 0.001 0.000 0.260 93 S C 0.818 175.399 174.600 -0.033 0.000 1.336 93 S CA 0.217 58.391 58.200 -0.044 0.000 0.993 93 S CB 0.381 63.540 63.200 -0.069 0.000 0.923 93 S HN 0.728 nan 8.310 nan 0.000 0.567 94 Q N 0.327 120.113 119.800 -0.022 0.000 2.084 94 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 94 Q C 1.943 177.931 176.000 -0.019 0.000 0.978 94 Q CA 1.462 57.255 55.803 -0.016 0.000 0.844 94 Q CB -0.197 28.535 28.738 -0.009 0.000 0.898 94 Q HN 0.701 nan 8.270 nan 0.000 0.426 95 E N 0.399 120.585 120.200 -0.024 0.000 2.204 95 E HA -0.121 4.229 4.350 0.001 0.000 0.194 95 E C 1.852 178.434 176.600 -0.029 0.000 0.989 95 E CA 1.004 57.390 56.400 -0.023 0.000 0.824 95 E CB -0.098 29.588 29.700 -0.024 0.000 0.756 95 E HN 0.356 nan 8.360 nan 0.000 0.477 96 A N 1.062 123.857 122.820 -0.043 0.000 1.929 96 A HA -0.174 4.147 4.320 0.001 0.000 0.216 96 A C 2.098 179.666 177.584 -0.027 0.000 1.176 96 A CA 1.082 53.092 52.037 -0.044 0.000 0.628 96 A CB -0.358 18.603 19.000 -0.066 0.000 0.816 96 A HN 0.182 nan 8.150 nan 0.000 0.444 97 Q N -0.252 119.534 119.800 -0.023 0.000 2.167 97 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 97 Q C 1.859 177.852 176.000 -0.011 0.000 0.970 97 Q CA 1.426 57.220 55.803 -0.015 0.000 0.855 97 Q CB -0.169 28.561 28.738 -0.013 0.000 0.911 97 Q HN 0.621 nan 8.270 nan 0.000 0.438 98 K N 0.347 120.740 120.400 -0.011 0.000 2.209 98 K HA -0.099 4.222 4.320 0.001 0.000 0.204 98 K C 1.743 178.340 176.600 -0.006 0.000 1.048 98 K CA 1.361 57.644 56.287 -0.008 0.000 0.940 98 K CB 0.071 32.566 32.500 -0.007 0.000 0.729 98 K HN 0.177 nan 8.250 nan 0.000 0.451 99 V N -3.312 116.598 119.914 -0.007 0.000 3.514 99 V HA 0.392 4.512 4.120 0.001 0.000 0.301 99 V C 0.849 176.942 176.094 -0.002 0.000 1.346 99 V CA 0.323 62.621 62.300 -0.003 0.000 1.156 99 V CB -0.174 31.648 31.823 -0.001 0.000 1.029 99 V HN 0.383 nan 8.190 nan 0.000 0.428 100 G N 0.779 109.577 108.800 -0.004 0.000 2.176 100 G HA2 -0.208 3.752 3.960 0.001 0.000 0.232 100 G HA3 -0.208 3.752 3.960 0.001 0.000 0.232 100 G C -0.052 174.845 174.900 -0.005 0.000 0.986 100 G CA 0.065 45.163 45.100 -0.003 0.000 0.643 100 G HN 0.580 nan 8.290 nan 0.000 0.522 101 I N 1.356 121.921 120.570 -0.009 0.000 2.371 101 I HA 0.393 4.564 4.170 0.001 0.000 0.290 101 I C 0.220 176.330 176.117 -0.012 0.000 1.028 101 I CA -0.367 60.926 61.300 -0.011 0.000 1.345 101 I CB 1.031 39.020 38.000 -0.018 0.000 1.407 101 I HN 0.154 nan 8.210 nan 0.000 0.501 102 N N 6.554 125.248 118.700 -0.010 0.000 2.357 102 N HA 0.455 5.195 4.740 0.001 0.000 0.284 102 N C -2.788 172.717 175.510 -0.007 0.000 1.236 102 N CA -1.414 51.631 53.050 -0.009 0.000 0.774 102 N CB 1.760 40.244 38.487 -0.006 0.000 1.534 102 N HN 0.243 nan 8.380 nan 0.000 0.478 103 P HA 0.101 nan 4.420 nan 0.000 0.265 103 P C 0.602 177.900 177.300 -0.004 0.000 1.193 103 P CA 0.909 64.007 63.100 -0.004 0.000 0.765 103 P CB 0.511 32.210 31.700 -0.003 0.000 0.823 104 G N 2.119 110.917 108.800 -0.003 0.000 2.284 104 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 104 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 104 G C -0.073 174.824 174.900 -0.004 0.000 1.009 104 G CA -0.422 44.676 45.100 -0.003 0.000 0.625 104 G HN 0.499 nan 8.290 nan 0.000 0.501 105 D N 1.111 121.508 120.400 -0.005 0.000 2.443 105 D HA 0.408 5.049 4.640 0.001 0.000 0.239 105 D C 0.809 177.104 176.300 -0.007 0.000 1.136 105 D CA 0.111 54.107 54.000 -0.006 0.000 0.879 105 D CB 1.697 42.493 40.800 -0.007 0.000 1.195 105 D HN 0.216 nan 8.370 nan 0.000 0.443 106 V N 3.718 123.626 119.914 -0.009 0.000 2.488 106 V HA -0.055 4.065 4.120 0.001 0.000 0.277 106 V C 1.655 177.739 176.094 -0.016 0.000 1.046 106 V CA -0.449 61.843 62.300 -0.012 0.000 0.986 106 V CB 1.303 33.118 31.823 -0.014 0.000 0.989 106 V HN 0.448 nan 8.190 nan 0.000 0.475 107 L N 5.350 126.563 121.223 -0.017 0.000 2.021 107 L HA -0.189 4.152 4.340 0.001 0.000 0.215 107 L C 2.449 179.294 176.870 -0.042 0.000 1.074 107 L CA 2.124 56.950 54.840 -0.024 0.000 0.760 107 L CB -0.675 41.374 42.059 -0.017 0.000 0.889 107 L HN 0.776 nan 8.230 nan 0.000 0.433 108 R N 0.169 120.641 120.500 -0.046 0.000 2.139 108 R HA -0.166 4.174 4.340 0.001 0.000 0.243 108 R C 1.917 178.193 176.300 -0.040 0.000 1.145 108 R CA 2.130 58.196 56.100 -0.056 0.000 0.976 108 R CB -0.782 29.490 30.300 -0.048 0.000 0.866 108 R HN 0.686 nan 8.270 nan 0.000 0.449 109 N N -0.984 117.700 118.700 -0.026 0.000 2.494 109 N HA -0.049 4.691 4.740 0.001 0.000 0.182 109 N C 0.653 176.157 175.510 -0.010 0.000 1.076 109 N CA 0.875 53.916 53.050 -0.015 0.000 0.908 109 N CB 0.486 38.966 38.487 -0.012 0.000 0.967 109 N HN 0.230 nan 8.380 nan 0.000 0.449 110 V N -2.975 116.930 119.914 -0.015 0.000 3.382 110 V HA 0.246 4.366 4.120 0.001 0.000 0.296 110 V C 1.357 177.450 176.094 -0.003 0.000 1.529 110 V CA -0.269 62.028 62.300 -0.005 0.000 1.048 110 V CB -0.202 31.617 31.823 -0.006 0.000 0.878 110 V HN -0.044 nan 8.190 nan 0.000 0.442 111 I N 4.111 124.662 120.570 -0.033 0.000 2.423 111 I HA -0.207 3.964 4.170 0.001 0.000 0.254 111 I C 2.097 178.241 176.117 0.044 0.000 1.151 111 I CA 2.444 63.701 61.300 -0.070 0.000 1.421 111 I CB -0.257 37.601 38.000 -0.236 0.000 1.079 111 I HN 0.713 nan 8.210 nan 0.000 0.431 112 D N -0.209 120.236 120.400 0.076 0.000 2.221 112 D HA -0.264 4.377 4.640 0.001 0.000 0.204 112 D C 1.790 178.176 176.300 0.142 0.000 0.982 112 D CA 1.438 55.530 54.000 0.154 0.000 0.857 112 D CB -0.577 40.277 40.800 0.091 0.000 0.934 112 D HN 0.339 nan 8.370 nan 0.000 0.475 113 K N -0.294 120.161 120.400 0.092 0.000 2.525 113 K HA 0.156 4.476 4.320 0.001 0.000 0.192 113 K C 1.306 177.957 176.600 0.085 0.000 1.029 113 K CA 0.216 56.545 56.287 0.069 0.000 1.029 113 K CB 0.184 32.705 32.500 0.034 0.000 0.814 113 K HN 0.321 nan 8.250 nan 0.000 0.503 114 L N -0.383 120.932 121.223 0.153 0.000 2.616 114 L HA 0.157 4.498 4.340 0.001 0.000 0.229 114 L C 1.201 178.213 176.870 0.237 0.000 1.110 114 L CA -0.397 54.554 54.840 0.184 0.000 0.884 114 L CB 0.286 42.471 42.059 0.210 0.000 1.115 114 L HN 0.069 nan 8.230 nan 0.000 0.481 115 G N 0.000 108.936 108.800 0.226 0.000 5.446 115 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 115 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 115 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925