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 3ks0_1_B DATA FIRST_RESID 6 DATA SEQUENCE MNKQKISPAE VAKHNKPDDC WVVINGYVYD LTRFLPNHPG GQDVIKFNAG DATA SEQUENCE KDVTAIFEPL HAPNVIDKYI APEKKLGPLQ GSMPPELVCP PY 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.305 176.300 0.009 0.000 1.140 6 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 6 M CB 0.000 32.590 32.600 -0.018 0.000 1.302 7 N N 1.490 120.197 118.700 0.012 0.000 2.747 7 N HA 0.444 5.184 4.740 -0.000 0.000 0.262 7 N C -1.972 173.541 175.510 0.004 0.000 1.261 7 N CA -0.345 52.711 53.050 0.011 0.000 0.809 7 N CB 1.799 40.286 38.487 0.001 0.000 1.450 7 N HN 0.444 nan 8.380 nan 0.000 0.560 8 K N 0.307 120.709 120.400 0.004 0.000 2.433 8 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 8 K C -0.653 175.912 176.600 -0.058 0.000 1.015 8 K CA -0.629 55.639 56.287 -0.031 0.000 0.860 8 K CB 1.446 33.923 32.500 -0.039 0.000 1.359 8 K HN 0.193 nan 8.250 nan 0.000 0.452 9 Q N 1.970 121.724 119.800 -0.077 0.000 2.327 9 Q HA 0.117 4.457 4.340 -0.000 0.000 0.254 9 Q C -0.530 175.399 176.000 -0.119 0.000 0.952 9 Q CA -0.056 55.700 55.803 -0.078 0.000 0.884 9 Q CB 0.865 29.568 28.738 -0.059 0.000 1.224 9 Q HN 0.302 nan 8.270 nan 0.000 0.422 10 K N 2.252 122.594 120.400 -0.095 0.000 2.485 10 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 10 K C 0.112 176.648 176.600 -0.106 0.000 0.990 10 K CA 0.316 56.538 56.287 -0.110 0.000 0.994 10 K CB 0.271 32.731 32.500 -0.066 0.000 0.906 10 K HN 0.508 nan 8.250 nan 0.000 0.488 11 I N 1.207 121.700 120.570 -0.129 0.000 2.474 11 I HA 0.080 4.250 4.170 -0.000 0.000 0.294 11 I C 0.711 176.815 176.117 -0.022 0.000 1.005 11 I CA -0.784 60.472 61.300 -0.072 0.000 1.113 11 I CB 1.918 39.851 38.000 -0.111 0.000 1.289 11 I HN 0.514 nan 8.210 nan 0.000 0.436 12 S N 5.676 121.390 115.700 0.023 0.000 2.592 12 S HA 0.351 4.821 4.470 -0.000 0.000 0.271 12 S C -1.943 172.690 174.600 0.055 0.000 1.326 12 S CA -0.951 57.267 58.200 0.029 0.000 1.024 12 S CB 1.458 64.675 63.200 0.028 0.000 0.921 12 S HN 0.362 nan 8.310 nan 0.000 0.527 13 P HA -0.038 nan 4.420 nan 0.000 0.214 13 P C 1.656 178.989 177.300 0.055 0.000 1.163 13 P CA 2.049 65.180 63.100 0.052 0.000 0.883 13 P CB -0.274 31.447 31.700 0.034 0.000 0.788 14 A N -0.233 122.609 122.820 0.036 0.000 1.997 14 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 14 A C 2.312 179.909 177.584 0.022 0.000 1.172 14 A CA 2.284 54.334 52.037 0.022 0.000 0.645 14 A CB -1.230 17.777 19.000 0.011 0.000 0.813 14 A HN 0.190 nan 8.150 nan 0.000 0.454 15 E N -0.289 119.946 120.200 0.057 0.000 2.076 15 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 15 E C 1.806 178.476 176.600 0.117 0.000 0.979 15 E CA 1.355 57.804 56.400 0.081 0.000 0.807 15 E CB -0.431 29.352 29.700 0.139 0.000 0.761 15 E HN 0.230 nan 8.360 nan 0.000 0.454 16 V N 1.304 121.342 119.914 0.207 0.000 2.295 16 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 16 V C 2.432 178.624 176.094 0.162 0.000 1.049 16 V CA 1.929 64.421 62.300 0.320 0.000 1.024 16 V CB -1.097 30.908 31.823 0.303 0.000 0.648 16 V HN 0.446 nan 8.190 nan 0.000 0.447 17 A N -0.715 122.156 122.820 0.086 0.000 2.125 17 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 17 A C 2.291 179.852 177.584 -0.039 0.000 1.156 17 A CA 1.834 53.892 52.037 0.035 0.000 0.671 17 A CB -0.515 18.499 19.000 0.024 0.000 0.794 17 A HN 0.539 nan 8.150 nan 0.000 0.459 18 K N -0.667 119.667 120.400 -0.110 0.000 2.288 18 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 18 K C -0.318 176.016 176.600 -0.443 0.000 1.048 18 K CA 0.635 56.753 56.287 -0.283 0.000 0.956 18 K CB -0.087 32.179 32.500 -0.390 0.000 0.746 18 K HN 0.665 nan 8.250 nan 0.000 0.461 19 H N 0.484 119.334 119.070 -0.367 0.000 2.788 19 H HA 0.121 4.677 4.556 -0.000 0.000 0.254 19 H C -0.743 174.483 175.328 -0.170 0.000 1.541 19 H CA -0.251 55.545 56.048 -0.420 0.000 1.295 19 H CB -0.289 28.875 29.762 -0.997 0.000 1.592 19 H HN 0.314 nan 8.280 nan 0.000 0.545 20 N N -0.273 118.396 118.700 -0.053 0.000 2.598 20 N HA 0.300 5.039 4.740 -0.000 0.000 0.295 20 N C -0.522 174.978 175.510 -0.017 0.000 1.729 20 N CA -0.541 52.507 53.050 -0.004 0.000 0.877 20 N CB 0.647 39.132 38.487 -0.003 0.000 1.405 20 N HN 0.327 nan 8.380 nan 0.000 0.491 21 K N 0.399 120.789 120.400 -0.017 0.000 2.477 21 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 21 K C -2.530 174.064 176.600 -0.010 0.000 0.952 21 K CA -1.689 54.582 56.287 -0.028 0.000 0.826 21 K CB 0.742 33.215 32.500 -0.045 0.000 1.331 21 K HN -0.211 nan 8.250 nan 0.000 0.437 22 P HA -0.252 nan 4.420 nan 0.000 0.218 22 P C 0.583 177.887 177.300 0.008 0.000 1.152 22 P CA 1.993 65.081 63.100 -0.020 0.000 0.857 22 P CB 0.321 31.995 31.700 -0.043 0.000 0.787 23 D N -2.901 117.503 120.400 0.007 0.000 2.349 23 D HA -0.001 4.639 4.640 -0.000 0.000 0.214 23 D C -0.035 176.293 176.300 0.047 0.000 1.063 23 D CA 0.413 54.427 54.000 0.024 0.000 0.847 23 D CB -0.212 40.594 40.800 0.009 0.000 0.933 23 D HN 0.058 nan 8.370 nan 0.000 0.513 24 D N 0.274 120.701 120.400 0.044 0.000 2.328 24 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 24 D C -1.856 174.495 176.300 0.085 0.000 1.324 24 D CA -0.526 53.516 54.000 0.070 0.000 0.966 24 D CB 0.557 41.357 40.800 0.001 0.000 1.324 24 D HN 0.076 nan 8.370 nan 0.000 0.549 25 C N 5.351 124.762 119.300 0.185 0.000 2.432 25 C HA 0.823 5.283 4.460 -0.000 0.000 0.334 25 C C -1.374 173.880 174.990 0.440 0.000 1.155 25 C CA -0.396 58.756 59.018 0.223 0.000 1.335 25 C CB -0.409 27.426 27.740 0.158 0.000 1.964 25 C HN 0.515 nan 8.230 nan 0.000 0.444 26 W N 3.550 124.892 121.300 0.069 0.000 2.820 26 W HA 0.847 5.507 4.660 0.000 0.000 0.350 26 W C -0.442 176.104 176.519 0.045 0.000 1.116 26 W CA -0.776 56.581 57.345 0.020 0.000 1.146 26 W CB 1.508 30.931 29.460 -0.062 0.000 1.433 26 W HN 0.572 nan 8.180 nan 0.000 0.561 27 V N 1.142 121.216 119.914 0.267 0.000 3.077 27 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 27 V C -1.714 174.469 176.094 0.148 0.000 1.276 27 V CA -0.962 61.442 62.300 0.173 0.000 0.993 27 V CB 2.510 34.398 31.823 0.108 0.000 1.076 27 V HN 0.189 nan 8.190 nan 0.000 0.434 28 V N 6.807 126.787 119.914 0.111 0.000 2.304 28 V HA 0.499 4.619 4.120 -0.000 0.000 0.269 28 V C -0.092 176.037 176.094 0.058 0.000 1.036 28 V CA -0.153 62.204 62.300 0.095 0.000 0.840 28 V CB 0.997 32.860 31.823 0.067 0.000 1.036 28 V HN 0.583 nan 8.190 nan 0.000 0.466 29 I N 5.839 126.445 120.570 0.061 0.000 2.339 29 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 29 I C 0.722 176.850 176.117 0.018 0.000 0.994 29 I CA 0.177 61.409 61.300 -0.113 0.000 1.191 29 I CB 1.087 38.722 38.000 -0.608 0.000 1.343 29 I HN 0.754 nan 8.210 nan 0.000 0.458 30 N N 4.652 123.366 118.700 0.023 0.000 1.245 30 N HA -0.205 4.535 4.740 -0.000 0.000 0.143 30 N C 0.691 176.250 175.510 0.081 0.000 0.849 30 N CA 1.889 54.975 53.050 0.060 0.000 0.956 30 N CB -0.934 37.590 38.487 0.062 0.000 1.198 30 N HN 0.817 nan 8.380 nan 0.000 0.541 31 G N -1.024 107.842 108.800 0.109 0.000 3.936 31 G HA2 0.405 4.365 3.960 -0.000 0.000 0.296 31 G HA3 0.405 4.365 3.960 -0.000 0.000 0.296 31 G C -0.826 174.133 174.900 0.099 0.000 1.121 31 G CA 0.064 45.216 45.100 0.086 0.000 0.899 31 G HN 0.412 nan 8.290 nan 0.000 0.542 32 Y N -0.115 120.169 120.300 -0.027 0.000 2.485 32 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 32 Y C -0.293 175.491 175.900 -0.194 0.000 0.998 32 Y CA -0.816 57.209 58.100 -0.125 0.000 1.059 32 Y CB 2.443 40.837 38.460 -0.110 0.000 1.234 32 Y HN -0.072 nan 8.280 nan 0.000 0.461 33 V N 5.006 124.597 119.914 -0.539 0.000 2.481 33 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 33 V C -1.302 174.290 176.094 -0.836 0.000 1.042 33 V CA -0.743 61.254 62.300 -0.506 0.000 0.928 33 V CB 0.952 32.439 31.823 -0.560 0.000 0.986 33 V HN 0.589 nan 8.190 nan 0.000 0.462 34 Y N 1.561 121.671 120.300 -0.317 0.000 2.346 34 Y HA 0.384 4.934 4.550 -0.000 0.000 0.332 34 Y C -0.100 175.578 175.900 -0.369 0.000 0.985 34 Y CA -1.080 56.835 58.100 -0.308 0.000 1.112 34 Y CB 1.610 39.941 38.460 -0.216 0.000 1.170 34 Y HN 0.644 nan 8.280 nan 0.000 0.447 35 D N 3.185 123.375 120.400 -0.350 0.000 2.336 35 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 35 D C -0.195 176.148 176.300 0.072 0.000 1.213 35 D CA 0.157 54.058 54.000 -0.165 0.000 0.870 35 D CB 1.095 41.782 40.800 -0.188 0.000 1.076 35 D HN 0.429 nan 8.370 nan 0.000 0.483 36 L N 3.409 124.741 121.223 0.182 0.000 2.766 36 L HA 0.126 4.466 4.340 -0.000 0.000 0.242 36 L C 2.112 179.134 176.870 0.253 0.000 1.136 36 L CA 0.309 55.283 54.840 0.224 0.000 0.933 36 L CB -0.432 41.752 42.059 0.210 0.000 1.241 36 L HN 0.446 nan 8.230 nan 0.000 0.522 37 T N 0.473 115.158 114.554 0.218 0.000 2.564 37 T HA -0.361 3.989 4.350 -0.000 0.000 0.264 37 T C 1.886 176.681 174.700 0.158 0.000 1.100 37 T CA 2.629 64.834 62.100 0.174 0.000 1.171 37 T CB -0.346 68.629 68.868 0.178 0.000 0.863 37 T HN 0.456 nan 8.240 nan 0.000 0.430 38 R N -0.025 120.578 120.500 0.172 0.000 2.391 38 R HA 0.334 4.674 4.340 -0.000 0.000 0.225 38 R C 1.239 177.681 176.300 0.237 0.000 1.079 38 R CA 0.776 56.972 56.100 0.161 0.000 1.147 38 R CB -1.522 28.858 30.300 0.134 0.000 1.103 38 R HN 0.673 nan 8.270 nan 0.000 0.499 39 F N -1.948 118.039 119.950 0.061 0.000 2.856 39 F HA 0.292 4.819 4.527 0.000 0.000 0.338 39 F C 1.428 177.264 175.800 0.059 0.000 1.005 39 F CA -0.404 57.634 58.000 0.063 0.000 1.155 39 F CB 0.282 39.313 39.000 0.051 0.000 1.010 39 F HN 0.012 nan 8.300 nan 0.000 0.587 40 L N 2.386 123.548 121.223 -0.101 0.000 1.991 40 L HA -0.225 4.115 4.340 -0.000 0.000 0.221 40 L C -0.420 176.321 176.870 -0.216 0.000 1.079 40 L CA 2.346 57.084 54.840 -0.169 0.000 0.778 40 L CB -1.902 40.137 42.059 -0.033 0.000 0.893 40 L HN 0.106 nan 8.230 nan 0.000 0.437 41 P HA -0.164 nan 4.420 nan 0.000 0.220 41 P C 0.686 177.909 177.300 -0.129 0.000 1.144 41 P CA 1.526 64.571 63.100 -0.092 0.000 0.800 41 P CB -0.110 31.568 31.700 -0.036 0.000 0.772 42 N N -2.225 116.327 118.700 -0.245 0.000 2.254 42 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 42 N C 0.506 175.825 175.510 -0.318 0.000 1.107 42 N CA -0.019 52.910 53.050 -0.200 0.000 0.869 42 N CB -0.635 37.840 38.487 -0.020 0.000 0.983 42 N HN 0.360 nan 8.380 nan 0.000 0.487 43 H N 2.452 121.079 119.070 -0.738 0.000 3.217 43 H HA -0.002 4.554 4.556 -0.000 0.000 0.272 43 H C -1.390 173.808 175.328 -0.216 0.000 0.929 43 H CA -1.171 54.545 56.048 -0.554 0.000 1.425 43 H CB 1.173 30.665 29.762 -0.451 0.000 1.505 43 H HN 0.010 nan 8.280 nan 0.000 0.542 44 P HA -0.106 nan 4.420 nan 0.000 0.221 44 P C 1.276 178.322 177.300 -0.425 0.000 1.145 44 P CA 1.299 64.247 63.100 -0.253 0.000 0.795 44 P CB 0.133 31.730 31.700 -0.171 0.000 0.775 45 G N -1.377 106.833 108.800 -0.984 0.000 2.920 45 G HA2 0.342 4.302 3.960 -0.000 0.000 0.208 45 G HA3 0.342 4.302 3.960 -0.000 0.000 0.208 45 G C 0.642 175.271 174.900 -0.452 0.000 1.159 45 G CA 0.284 44.854 45.100 -0.884 0.000 0.784 45 G HN 0.543 nan 8.290 nan 0.000 0.535 46 G N -0.517 108.093 108.800 -0.317 0.000 2.755 46 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 46 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 46 G C 0.563 175.521 174.900 0.097 0.000 1.427 46 G CA 0.075 45.133 45.100 -0.071 0.000 0.873 46 G HN 0.314 nan 8.290 nan 0.000 0.580 47 Q N 0.352 120.188 119.800 0.060 0.000 2.083 47 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 47 Q C 2.219 178.270 176.000 0.085 0.000 0.969 47 Q CA 1.937 57.777 55.803 0.061 0.000 0.838 47 Q CB -0.052 28.682 28.738 -0.006 0.000 0.900 47 Q HN 0.774 nan 8.270 nan 0.000 0.436 48 D N 1.036 121.485 120.400 0.082 0.000 2.133 48 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 48 D C 1.950 178.427 176.300 0.295 0.000 1.001 48 D CA 1.799 55.859 54.000 0.100 0.000 0.844 48 D CB -0.485 40.466 40.800 0.251 0.000 0.944 48 D HN 0.095 nan 8.370 nan 0.000 0.447 49 V N 0.475 120.581 119.914 0.321 0.000 2.370 49 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 49 V C 2.250 178.498 176.094 0.258 0.000 1.068 49 V CA 1.487 63.974 62.300 0.312 0.000 1.061 49 V CB -0.753 31.244 31.823 0.291 0.000 0.656 49 V HN 0.254 nan 8.190 nan 0.000 0.455 50 I N -0.685 119.996 120.570 0.185 0.000 2.296 50 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 50 I C 2.605 178.779 176.117 0.096 0.000 1.087 50 I CA 1.208 62.576 61.300 0.113 0.000 1.393 50 I CB -0.435 37.590 38.000 0.041 0.000 1.093 50 I HN 0.137 nan 8.210 nan 0.000 0.421 51 K N 0.864 121.284 120.400 0.034 0.000 2.015 51 K HA -0.226 4.094 4.320 -0.000 0.000 0.216 51 K C 2.123 178.694 176.600 -0.048 0.000 1.052 51 K CA 2.060 58.310 56.287 -0.061 0.000 0.937 51 K CB -0.531 31.849 32.500 -0.198 0.000 0.719 51 K HN 0.113 nan 8.250 nan 0.000 0.446 52 F N 1.070 121.045 119.950 0.041 0.000 2.147 52 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 52 F C 1.460 177.287 175.800 0.046 0.000 1.084 52 F CA 1.435 59.457 58.000 0.037 0.000 1.268 52 F CB -0.225 38.793 39.000 0.030 0.000 1.009 52 F HN 0.189 nan 8.300 nan 0.000 0.486 53 N N -0.532 118.309 118.700 0.234 0.000 2.238 53 N HA 0.290 5.030 4.740 -0.000 0.000 0.222 53 N C -0.103 175.484 175.510 0.129 0.000 1.133 53 N CA -0.114 53.036 53.050 0.166 0.000 0.854 53 N CB 0.348 38.931 38.487 0.160 0.000 1.041 53 N HN 0.060 nan 8.380 nan 0.000 0.510 54 A N 0.543 123.429 122.820 0.110 0.000 2.498 54 A HA 0.453 4.773 4.320 -0.000 0.000 0.239 54 A C 1.411 179.059 177.584 0.106 0.000 1.068 54 A CA 0.472 52.573 52.037 0.107 0.000 0.766 54 A CB -0.389 18.661 19.000 0.083 0.000 1.003 54 A HN 0.396 nan 8.150 nan 0.000 0.497 55 G N 1.513 110.397 108.800 0.141 0.000 2.338 55 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.296 55 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.296 55 G C -0.019 174.949 174.900 0.113 0.000 1.040 55 G CA 1.079 46.262 45.100 0.138 0.000 1.004 55 G HN 0.969 nan 8.290 nan 0.000 0.509 56 K N -0.824 119.647 120.400 0.118 0.000 2.469 56 K HA 0.404 4.724 4.320 -0.000 0.000 0.268 56 K C -1.269 175.388 176.600 0.095 0.000 1.027 56 K CA -1.152 55.194 56.287 0.098 0.000 0.893 56 K CB 1.413 33.970 32.500 0.095 0.000 1.460 56 K HN -0.001 nan 8.250 nan 0.000 0.449 57 D N 2.389 122.838 120.400 0.081 0.000 2.393 57 D HA 0.079 4.719 4.640 -0.000 0.000 0.232 57 D C 0.426 176.773 176.300 0.079 0.000 1.192 57 D CA -0.188 53.856 54.000 0.073 0.000 0.882 57 D CB 1.042 41.880 40.800 0.063 0.000 1.038 57 D HN 0.392 nan 8.370 nan 0.000 0.499 58 V N 1.760 121.720 119.914 0.076 0.000 3.499 58 V HA 0.060 4.180 4.120 -0.000 0.000 0.308 58 V C 1.628 177.797 176.094 0.124 0.000 1.319 58 V CA -0.026 62.335 62.300 0.102 0.000 1.194 58 V CB -0.556 31.335 31.823 0.113 0.000 1.072 58 V HN 0.316 nan 8.190 nan 0.000 0.426 59 T N 1.861 116.472 114.554 0.095 0.000 2.635 59 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 59 T C 2.167 176.957 174.700 0.150 0.000 1.040 59 T CA 2.380 64.547 62.100 0.112 0.000 1.156 59 T CB -0.427 68.489 68.868 0.079 0.000 0.863 59 T HN 0.804 nan 8.240 nan 0.000 0.430 60 A N 0.655 123.547 122.820 0.120 0.000 1.972 60 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 60 A C 2.276 179.936 177.584 0.128 0.000 1.169 60 A CA 1.221 53.325 52.037 0.111 0.000 0.635 60 A CB -0.689 18.365 19.000 0.090 0.000 0.810 60 A HN 0.577 nan 8.150 nan 0.000 0.446 61 I N -2.705 117.956 120.570 0.153 0.000 2.585 61 I HA -0.047 4.123 4.170 -0.000 0.000 0.254 61 I C 2.231 178.480 176.117 0.219 0.000 1.129 61 I CA 0.662 62.061 61.300 0.164 0.000 1.455 61 I CB -0.272 37.825 38.000 0.163 0.000 1.111 61 I HN 0.402 nan 8.210 nan 0.000 0.433 62 F N 2.407 122.419 119.950 0.104 0.000 2.014 62 F HA -0.232 4.295 4.527 -0.000 0.000 0.295 62 F C 2.510 178.447 175.800 0.227 0.000 1.145 62 F CA 1.907 59.973 58.000 0.111 0.000 1.178 62 F CB -0.262 38.672 39.000 -0.110 0.000 0.972 62 F HN -0.031 nan 8.300 nan 0.000 0.476 63 E N 0.181 120.592 120.200 0.352 0.000 2.147 63 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 63 E C -0.815 175.838 176.600 0.087 0.000 1.005 63 E CA 1.524 58.063 56.400 0.232 0.000 0.810 63 E CB -1.456 28.372 29.700 0.213 0.000 0.736 63 E HN 0.455 nan 8.360 nan 0.000 0.460 64 P HA -0.001 nan 4.420 nan 0.000 0.249 64 P C 0.900 178.175 177.300 -0.042 0.000 1.229 64 P CA 0.793 63.905 63.100 0.020 0.000 0.788 64 P CB 0.146 31.865 31.700 0.032 0.000 1.072 65 L N -1.875 119.296 121.223 -0.087 0.000 2.701 65 L HA 0.217 4.557 4.340 -0.000 0.000 0.238 65 L C 0.178 176.720 176.870 -0.547 0.000 1.106 65 L CA 0.028 54.699 54.840 -0.282 0.000 0.898 65 L CB -0.253 41.607 42.059 -0.331 0.000 1.188 65 L HN -0.007 nan 8.230 nan 0.000 0.508 66 H N -0.302 118.521 119.070 -0.412 0.000 2.538 66 H HA 0.631 5.187 4.556 -0.000 0.000 0.353 66 H C -0.004 175.200 175.328 -0.208 0.000 1.109 66 H CA -0.748 55.044 56.048 -0.427 0.000 1.192 66 H CB 1.334 30.518 29.762 -0.963 0.000 1.555 66 H HN 0.030 nan 8.280 nan 0.000 0.518 67 A N 3.300 126.121 122.820 0.002 0.000 2.366 67 A HA 0.245 4.565 4.320 -0.000 0.000 0.249 67 A C -1.305 176.337 177.584 0.097 0.000 1.084 67 A CA -1.128 50.933 52.037 0.040 0.000 0.794 67 A CB -0.039 18.979 19.000 0.030 0.000 1.034 67 A HN 0.656 nan 8.150 nan 0.000 0.491 68 P HA -0.077 nan 4.420 nan 0.000 0.234 68 P C 0.468 177.824 177.300 0.094 0.000 1.167 68 P CA 1.440 64.605 63.100 0.109 0.000 0.763 68 P CB -0.267 31.475 31.700 0.070 0.000 0.835 69 N N -1.282 117.469 118.700 0.085 0.000 2.230 69 N HA 0.012 4.752 4.740 -0.000 0.000 0.202 69 N C 1.307 176.882 175.510 0.109 0.000 1.119 69 N CA -0.093 53.001 53.050 0.073 0.000 0.851 69 N CB -0.175 38.341 38.487 0.048 0.000 0.990 69 N HN -0.012 nan 8.380 nan 0.000 0.497 70 V N -1.252 118.758 119.914 0.160 0.000 2.379 70 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 70 V C 2.095 178.344 176.094 0.259 0.000 1.044 70 V CA 0.763 63.212 62.300 0.249 0.000 1.036 70 V CB -0.664 31.317 31.823 0.264 0.000 0.664 70 V HN 0.220 nan 8.190 nan 0.000 0.453 71 I N 1.112 121.777 120.570 0.158 0.000 2.087 71 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 71 I C 2.422 178.557 176.117 0.029 0.000 1.054 71 I CA 2.500 63.815 61.300 0.025 0.000 1.311 71 I CB -0.622 37.301 38.000 -0.129 0.000 1.024 71 I HN 0.340 nan 8.210 nan 0.000 0.402 72 D N 0.278 120.696 120.400 0.029 0.000 2.350 72 D HA -0.149 4.491 4.640 -0.000 0.000 0.216 72 D C 1.981 178.284 176.300 0.005 0.000 0.968 72 D CA 0.813 54.819 54.000 0.010 0.000 0.894 72 D CB -0.141 40.657 40.800 -0.004 0.000 0.909 72 D HN 0.326 nan 8.370 nan 0.000 0.520 73 K N -0.804 119.612 120.400 0.027 0.000 2.167 73 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 73 K C 1.089 177.568 176.600 -0.201 0.000 1.052 73 K CA 0.875 57.104 56.287 -0.098 0.000 0.956 73 K CB 0.245 32.663 32.500 -0.138 0.000 0.735 73 K HN 0.150 nan 8.250 nan 0.000 0.451 74 Y N -0.148 120.143 120.300 -0.015 0.000 2.609 74 Y HA 0.199 4.749 4.550 -0.000 0.000 0.281 74 Y C 0.634 176.481 175.900 -0.089 0.000 1.132 74 Y CA -0.592 57.502 58.100 -0.010 0.000 1.264 74 Y CB 0.509 38.982 38.460 0.021 0.000 1.325 74 Y HN -0.176 nan 8.280 nan 0.000 0.514 75 I N 1.532 122.094 120.570 -0.014 0.000 2.474 75 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 75 I C 0.612 176.721 176.117 -0.014 0.000 1.048 75 I CA -0.910 60.336 61.300 -0.090 0.000 1.383 75 I CB 0.284 38.185 38.000 -0.165 0.000 1.412 75 I HN 0.040 nan 8.210 nan 0.000 0.531 76 A N 8.449 131.270 122.820 0.001 0.000 2.425 76 A HA 0.355 4.675 4.320 -0.000 0.000 0.249 76 A C -1.432 176.149 177.584 -0.004 0.000 1.084 76 A CA -0.932 51.108 52.037 0.005 0.000 0.781 76 A CB -0.160 18.849 19.000 0.015 0.000 1.019 76 A HN 0.570 nan 8.150 nan 0.000 0.490 77 P HA -0.158 nan 4.420 nan 0.000 0.215 77 P C 0.872 178.153 177.300 -0.032 0.000 1.153 77 P CA 1.404 64.493 63.100 -0.018 0.000 0.853 77 P CB 0.125 31.814 31.700 -0.019 0.000 0.788 78 E N -0.372 119.812 120.200 -0.027 0.000 2.279 78 E HA -0.226 4.124 4.350 -0.000 0.000 0.205 78 E C 1.508 178.067 176.600 -0.068 0.000 1.028 78 E CA 1.379 57.757 56.400 -0.037 0.000 0.830 78 E CB -0.475 29.215 29.700 -0.016 0.000 0.736 78 E HN 0.273 nan 8.360 nan 0.000 0.478 79 K N 0.045 120.405 120.400 -0.067 0.000 2.354 79 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 79 K C 0.067 176.555 176.600 -0.187 0.000 1.045 79 K CA 0.192 56.415 56.287 -0.107 0.000 1.026 79 K CB 0.351 32.828 32.500 -0.037 0.000 0.866 79 K HN 0.065 nan 8.250 nan 0.000 0.530 80 K N 2.190 122.508 120.400 -0.138 0.000 2.095 80 K HA 0.057 4.377 4.320 -0.000 0.000 0.258 80 K C 0.667 177.112 176.600 -0.260 0.000 1.120 80 K CA -0.218 55.923 56.287 -0.243 0.000 1.026 80 K CB 0.166 32.627 32.500 -0.066 0.000 1.256 80 K HN -0.184 nan 8.250 nan 0.000 0.360 81 L N 1.376 122.292 121.223 -0.512 0.000 2.083 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 81 L C 1.189 177.759 176.870 -0.501 0.000 1.083 81 L CA 1.498 56.014 54.840 -0.540 0.000 0.752 81 L CB -0.654 40.900 42.059 -0.841 0.000 0.899 81 L HN 0.909 nan 8.230 nan 0.000 0.433 82 G N -3.221 105.112 108.800 -0.779 0.000 2.368 82 G HA2 0.182 4.142 3.960 -0.000 0.000 0.302 82 G HA3 0.182 4.142 3.960 -0.000 0.000 0.302 82 G C -3.126 170.818 174.900 -1.593 0.000 1.329 82 G CA -0.955 43.602 45.100 -0.906 0.000 0.935 82 G HN -0.235 nan 8.290 nan 0.000 0.590 83 P HA 0.480 nan 4.420 nan 0.000 0.278 83 P C -0.259 176.811 177.300 -0.383 0.000 1.238 83 P CA -0.512 62.198 63.100 -0.650 0.000 0.794 83 P CB 1.129 32.694 31.700 -0.225 0.000 0.955 84 L N 2.590 123.667 121.223 -0.244 0.000 2.326 84 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 84 L C 0.091 176.917 176.870 -0.074 0.000 1.092 84 L CA -0.398 54.362 54.840 -0.133 0.000 0.810 84 L CB 0.705 42.720 42.059 -0.073 0.000 1.153 84 L HN 0.206 nan 8.230 nan 0.000 0.439 85 Q N 4.545 124.314 119.800 -0.052 0.000 2.307 85 Q HA 0.538 4.878 4.340 -0.000 0.000 0.259 85 Q C 0.556 176.549 176.000 -0.011 0.000 0.998 85 Q CA 0.769 56.555 55.803 -0.029 0.000 0.923 85 Q CB 0.464 29.188 28.738 -0.023 0.000 1.196 85 Q HN 1.050 nan 8.270 nan 0.000 0.416 86 G N 3.202 111.999 108.800 -0.006 0.000 2.583 86 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.292 86 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.292 86 G C -0.210 174.694 174.900 0.008 0.000 1.203 86 G CA 0.190 45.292 45.100 0.003 0.000 0.987 86 G HN 1.539 nan 8.290 nan 0.000 0.554 87 S N -0.406 115.302 115.700 0.013 0.000 2.634 87 S HA 0.748 5.218 4.470 -0.000 0.000 0.296 87 S C 0.256 174.871 174.600 0.024 0.000 1.104 87 S CA -0.424 57.788 58.200 0.020 0.000 0.920 87 S CB 1.624 64.838 63.200 0.022 0.000 1.111 87 S HN 0.780 nan 8.310 nan 0.000 0.493 88 M N 2.916 122.534 119.600 0.032 0.000 2.243 88 M HA 0.337 4.817 4.480 -0.000 0.000 0.341 88 M C -2.125 174.195 176.300 0.033 0.000 1.130 88 M CA -1.939 53.383 55.300 0.037 0.000 1.162 88 M CB -0.024 32.605 32.600 0.048 0.000 1.497 88 M HN 0.593 nan 8.290 nan 0.000 0.456 89 P HA 0.094 nan 4.420 nan 0.000 0.267 89 P C -2.304 175.014 177.300 0.030 0.000 1.200 89 P CA -0.867 62.249 63.100 0.026 0.000 0.772 89 P CB -0.315 31.399 31.700 0.024 0.000 0.855 90 P HA -0.248 nan 4.420 nan 0.000 0.216 90 P C 1.294 178.613 177.300 0.032 0.000 1.167 90 P CA 1.840 64.957 63.100 0.028 0.000 0.914 90 P CB -0.174 31.540 31.700 0.023 0.000 0.793 91 E N -0.572 119.646 120.200 0.030 0.000 2.208 91 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 91 E C 1.430 178.055 176.600 0.041 0.000 1.014 91 E CA 1.022 57.442 56.400 0.033 0.000 0.819 91 E CB -1.181 28.535 29.700 0.028 0.000 0.735 91 E HN 0.303 nan 8.360 nan 0.000 0.469 92 L N 0.930 122.179 121.223 0.042 0.000 2.728 92 L HA 0.182 4.522 4.340 -0.000 0.000 0.235 92 L C -0.072 176.833 176.870 0.059 0.000 1.197 92 L CA -0.518 54.353 54.840 0.052 0.000 0.992 92 L CB 0.387 42.476 42.059 0.050 0.000 1.263 92 L HN 0.027 nan 8.230 nan 0.000 0.484 93 V N -3.220 116.727 119.914 0.056 0.000 2.409 93 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 93 V C 0.182 176.316 176.094 0.067 0.000 1.020 93 V CA -1.096 61.240 62.300 0.060 0.000 0.848 93 V CB 1.082 32.936 31.823 0.052 0.000 0.990 93 V HN 0.097 nan 8.190 nan 0.000 0.430 94 C N 8.926 128.273 119.300 0.079 0.000 2.648 94 C HA 0.473 4.933 4.460 -0.000 0.000 0.415 94 C C -1.431 173.609 174.990 0.085 0.000 1.366 94 C CA -0.069 59.003 59.018 0.089 0.000 1.756 94 C CB -0.356 27.446 27.740 0.104 0.000 2.549 94 C HN 0.900 nan 8.230 nan 0.000 0.597 95 P HA 0.452 nan 4.420 nan 0.000 0.287 95 P C -2.710 174.643 177.300 0.089 0.000 1.279 95 P CA -1.717 61.425 63.100 0.070 0.000 0.867 95 P CB 0.113 31.842 31.700 0.047 0.000 1.127 96 P HA 0.113 nan 4.420 nan 0.000 0.269 96 P C -1.402 175.959 177.300 0.100 0.000 1.209 96 P CA 0.075 63.230 63.100 0.091 0.000 0.776 96 P CB 0.277 32.014 31.700 0.061 0.000 0.876 97 Y N 0.000 120.308 120.300 0.014 0.000 2.660 97 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 97 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 97 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 97 Y HN 0.000 nan 8.280 nan 0.000 0.758