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 1yl3_1_Q DATA FIRST_RESID 9 DATA SEQUENCE PMRRRREART DYHQRLRLLK SGKPRLVARK SNKHVRAQLV TXXPNGDDTL DATA SEQUENCE ASAHSSDLAE YGWEXPTGXX XSAYLTGLLA GLRAQEAGVE EAVLDIGLNS DATA SEQUENCE PTPXXKVFAI QEGAIDAGLD I 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.302 177.300 0.003 0.000 1.155 9 P CA 0.000 63.102 63.100 0.003 0.000 0.800 9 P CB 0.000 31.702 31.700 0.004 0.000 0.726 10 M N 0.282 119.884 119.600 0.003 0.000 2.470 10 M HA 0.375 4.855 4.480 0.000 0.000 0.285 10 M C 1.243 177.541 176.300 -0.002 0.000 1.213 10 M CA -0.729 54.571 55.300 0.000 0.000 0.901 10 M CB 2.461 35.064 32.600 0.004 0.000 1.718 10 M HN 0.435 nan 8.290 nan 0.000 0.469 11 R N 2.712 123.204 120.500 -0.014 0.000 2.335 11 R HA -0.306 4.034 4.340 0.000 0.000 0.219 11 R C 1.061 177.357 176.300 -0.008 0.000 1.088 11 R CA 2.681 58.769 56.100 -0.020 0.000 0.828 11 R CB -1.293 28.981 30.300 -0.043 0.000 0.902 11 R HN 0.813 nan 8.270 nan 0.000 0.409 12 R N 0.741 121.234 120.500 -0.012 0.000 2.154 12 R HA -0.163 4.177 4.340 0.000 0.000 0.248 12 R C 2.578 178.923 176.300 0.075 0.000 1.155 12 R CA 1.914 58.041 56.100 0.044 0.000 0.979 12 R CB -0.640 29.707 30.300 0.077 0.000 0.869 12 R HN 0.481 nan 8.270 nan 0.000 0.452 13 R N 1.565 122.094 120.500 0.048 0.000 2.090 13 R HA -0.053 4.287 4.340 0.000 0.000 0.228 13 R C 2.463 178.772 176.300 0.014 0.000 1.110 13 R CA 1.125 57.240 56.100 0.025 0.000 0.973 13 R CB -0.109 30.199 30.300 0.012 0.000 0.869 13 R HN 0.148 nan 8.270 nan 0.000 0.440 14 R N 0.855 121.362 120.500 0.011 0.000 2.153 14 R HA -0.065 4.275 4.340 0.000 0.000 0.218 14 R C 1.304 177.609 176.300 0.008 0.000 1.072 14 R CA 1.393 57.497 56.100 0.006 0.000 0.990 14 R CB -0.225 30.077 30.300 0.003 0.000 0.889 14 R HN 0.414 nan 8.270 nan 0.000 0.452 15 E N 0.551 120.759 120.200 0.013 0.000 1.999 15 E HA 0.176 4.526 4.350 0.000 0.000 0.198 15 E C 0.172 176.783 176.600 0.019 0.000 0.960 15 E CA 1.206 57.615 56.400 0.016 0.000 0.870 15 E CB 0.121 29.831 29.700 0.018 0.000 0.827 15 E HN 0.400 nan 8.360 nan 0.000 0.511 16 A N -1.194 121.645 122.820 0.031 0.000 2.723 16 A HA 0.024 4.344 4.320 0.000 0.000 0.277 16 A C 0.593 178.195 177.584 0.031 0.000 1.178 16 A CA 0.695 52.747 52.037 0.025 0.000 0.543 16 A CB -1.148 17.859 19.000 0.012 0.000 1.684 16 A HN 0.441 nan 8.150 nan 0.000 0.772 17 R N -0.952 119.558 120.500 0.017 0.000 2.403 17 R HA -0.233 4.107 4.340 0.000 0.000 0.152 17 R C 0.983 177.295 176.300 0.020 0.000 0.891 17 R CA 4.094 60.203 56.100 0.015 0.000 1.875 17 R CB -2.635 27.676 30.300 0.019 0.000 0.955 17 R HN 2.648 nan 8.270 nan 0.000 0.659 18 T N 0.231 114.814 114.554 0.048 0.000 2.734 18 T HA 0.180 4.530 4.350 0.000 0.000 0.314 18 T C 0.147 174.845 174.700 -0.004 0.000 1.057 18 T CA 1.195 63.342 62.100 0.079 0.000 1.047 18 T CB 0.244 69.245 68.868 0.221 0.000 0.991 18 T HN 0.522 nan 8.240 nan 0.000 0.540 19 D N -0.609 119.763 120.400 -0.048 0.000 2.912 19 D HA 0.052 4.692 4.640 0.000 0.000 0.297 19 D C 0.729 176.919 176.300 -0.183 0.000 1.636 19 D CA -0.161 53.720 54.000 -0.198 0.000 0.868 19 D CB -1.314 39.431 40.800 -0.091 0.000 1.484 19 D HN 0.683 nan 8.370 nan 0.000 0.423 20 Y N -0.354 119.976 120.300 0.051 0.000 2.265 20 Y HA -0.353 4.197 4.550 -0.000 0.000 0.280 20 Y C 1.874 177.859 175.900 0.142 0.000 1.222 20 Y CA 1.674 59.813 58.100 0.067 0.000 1.226 20 Y CB -1.060 37.428 38.460 0.047 0.000 0.968 20 Y HN 0.298 nan 8.280 nan 0.000 0.540 21 H N 0.750 119.414 119.070 -0.677 0.000 2.270 21 H HA -0.184 4.372 4.556 0.000 0.000 0.299 21 H C 2.052 177.298 175.328 -0.137 0.000 1.077 21 H CA 1.346 57.167 56.048 -0.379 0.000 1.294 21 H CB 0.108 29.532 29.762 -0.563 0.000 1.371 21 H HN 0.509 nan 8.280 nan 0.000 0.491 22 Q N 0.967 120.739 119.800 -0.047 0.000 2.325 22 Q HA -0.203 4.137 4.340 0.000 0.000 0.211 22 Q C 1.990 177.983 176.000 -0.012 0.000 0.988 22 Q CA 1.430 57.209 55.803 -0.041 0.000 0.887 22 Q CB -0.498 28.220 28.738 -0.034 0.000 0.915 22 Q HN 0.414 nan 8.270 nan 0.000 0.440 23 R N 1.128 121.648 120.500 0.033 0.000 2.113 23 R HA -0.151 4.189 4.340 0.000 0.000 0.231 23 R C 2.001 178.324 176.300 0.037 0.000 1.129 23 R CA 1.774 57.912 56.100 0.063 0.000 0.915 23 R CB -0.521 29.861 30.300 0.138 0.000 0.837 23 R HN 0.354 nan 8.270 nan 0.000 0.430 24 L N 0.807 122.058 121.223 0.047 0.000 2.054 24 L HA -0.351 3.989 4.340 0.000 0.000 0.220 24 L C 2.881 179.716 176.870 -0.059 0.000 1.081 24 L CA 2.351 57.174 54.840 -0.028 0.000 0.780 24 L CB -1.063 40.890 42.059 -0.176 0.000 0.893 24 L HN 0.481 nan 8.230 nan 0.000 0.438 25 R N 0.625 121.079 120.500 -0.076 0.000 2.191 25 R HA -0.266 4.074 4.340 0.000 0.000 0.248 25 R C 2.275 178.554 176.300 -0.036 0.000 1.127 25 R CA 2.278 58.341 56.100 -0.061 0.000 0.943 25 R CB -0.558 29.715 30.300 -0.045 0.000 0.891 25 R HN 0.343 nan 8.270 nan 0.000 0.439 26 L N 0.219 121.431 121.223 -0.019 0.000 2.072 26 L HA -0.131 4.209 4.340 0.000 0.000 0.205 26 L C 2.485 179.350 176.870 -0.008 0.000 1.079 26 L CA 0.447 55.281 54.840 -0.010 0.000 0.752 26 L CB -0.452 41.607 42.059 -0.001 0.000 0.906 26 L HN 0.398 nan 8.230 nan 0.000 0.436 27 L N 0.715 121.936 121.223 -0.004 0.000 2.149 27 L HA -0.400 3.940 4.340 0.000 0.000 0.223 27 L C 2.414 179.280 176.870 -0.006 0.000 1.089 27 L CA 2.010 56.850 54.840 0.000 0.000 0.800 27 L CB -0.991 41.069 42.059 0.003 0.000 0.897 27 L HN 0.368 nan 8.230 nan 0.000 0.443 28 K N -0.778 119.612 120.400 -0.017 0.000 2.031 28 K HA -0.217 4.103 4.320 0.000 0.000 0.228 28 K C 0.999 177.594 176.600 -0.008 0.000 1.050 28 K CA 2.141 58.418 56.287 -0.016 0.000 0.980 28 K CB -0.082 32.406 32.500 -0.020 0.000 0.738 28 K HN 0.544 nan 8.250 nan 0.000 0.451 29 S N -5.138 110.559 115.700 -0.006 0.000 2.631 29 S HA 0.410 4.880 4.470 0.000 0.000 0.267 29 S C -0.689 173.910 174.600 -0.001 0.000 1.096 29 S CA 0.319 58.518 58.200 -0.002 0.000 0.911 29 S CB 0.867 64.066 63.200 -0.002 0.000 1.175 29 S HN 0.705 nan 8.310 nan 0.000 0.478 30 G N 0.552 109.353 108.800 0.001 0.000 2.198 30 G HA2 0.028 3.988 3.960 0.000 0.000 0.156 30 G HA3 0.028 3.988 3.960 0.000 0.000 0.156 30 G C 0.341 175.243 174.900 0.003 0.000 1.012 30 G CA 0.961 46.062 45.100 0.001 0.000 0.692 30 G HN 1.082 nan 8.290 nan 0.000 0.492 31 K N -1.918 118.485 120.400 0.004 0.000 9.655 31 K HA -0.134 4.186 4.320 0.000 0.000 0.407 31 K C -2.843 173.762 176.600 0.007 0.000 1.104 31 K CA 1.342 57.632 56.287 0.006 0.000 1.557 31 K CB -1.402 31.101 32.500 0.006 0.000 0.621 31 K HN 0.529 nan 8.250 nan 0.000 0.941 32 P HA 0.313 nan 4.420 nan 0.000 0.328 32 P C -1.622 175.683 177.300 0.010 0.000 1.512 32 P CA -0.666 62.440 63.100 0.010 0.000 1.268 32 P CB 1.921 33.628 31.700 0.011 0.000 1.766 33 R N 3.022 123.530 120.500 0.012 0.000 2.459 33 R HA 0.173 4.513 4.340 0.000 0.000 0.301 33 R C 0.054 176.360 176.300 0.010 0.000 1.286 33 R CA -0.327 55.781 56.100 0.013 0.000 1.046 33 R CB -1.200 29.112 30.300 0.019 0.000 1.071 33 R HN 0.432 nan 8.270 nan 0.000 0.512 34 L N 0.371 121.598 121.223 0.006 0.000 2.312 34 L HA 0.325 4.665 4.340 0.000 0.000 0.287 34 L C -0.010 176.859 176.870 -0.002 0.000 1.091 34 L CA -0.509 54.332 54.840 0.002 0.000 0.846 34 L CB 0.759 42.819 42.059 0.001 0.000 1.219 34 L HN -0.063 nan 8.230 nan 0.000 0.439 35 V N 3.067 122.978 119.914 -0.004 0.000 2.370 35 V HA 0.744 4.864 4.120 0.000 0.000 0.279 35 V C 0.825 176.905 176.094 -0.023 0.000 1.029 35 V CA -0.483 61.814 62.300 -0.005 0.000 0.870 35 V CB 1.081 32.907 31.823 0.006 0.000 0.984 35 V HN 0.941 nan 8.190 nan 0.000 0.451 36 A N 6.652 129.458 122.820 -0.023 0.000 2.289 36 A HA 0.777 5.097 4.320 0.000 0.000 0.298 36 A C -0.015 177.555 177.584 -0.023 0.000 1.208 36 A CA -0.606 51.410 52.037 -0.035 0.000 0.845 36 A CB 0.352 19.333 19.000 -0.031 0.000 1.125 36 A HN 0.686 nan 8.150 nan 0.000 0.517 37 R N 2.103 122.587 120.500 -0.027 0.000 2.437 37 R HA 0.436 4.776 4.340 0.000 0.000 0.310 37 R C -0.585 175.723 176.300 0.014 0.000 0.955 37 R CA -0.424 55.674 56.100 -0.003 0.000 0.851 37 R CB 1.667 31.967 30.300 0.001 0.000 1.161 37 R HN 0.911 nan 8.270 nan 0.000 0.446 38 K N -0.238 120.180 120.400 0.029 0.000 2.371 38 K HA 0.590 4.910 4.320 0.000 0.000 0.251 38 K C -0.900 175.742 176.600 0.070 0.000 0.934 38 K CA -0.637 55.681 56.287 0.052 0.000 0.798 38 K CB 1.925 34.435 32.500 0.017 0.000 1.204 38 K HN 0.305 nan 8.250 nan 0.000 0.427 39 S N 2.456 118.221 115.700 0.108 0.000 2.488 39 S HA 0.064 4.534 4.470 0.000 0.000 0.151 39 S C 0.154 174.732 174.600 -0.037 0.000 1.401 39 S CA -0.577 57.666 58.200 0.073 0.000 1.221 39 S CB 0.291 63.599 63.200 0.181 0.000 1.407 39 S HN 1.007 nan 8.310 nan 0.000 0.406 40 N N 3.834 122.510 118.700 -0.040 0.000 1.260 40 N HA -0.385 4.355 4.740 0.000 0.000 0.106 40 N C 1.680 177.086 175.510 -0.172 0.000 0.262 40 N CA 2.583 55.588 53.050 -0.074 0.000 0.937 40 N CB -0.378 38.070 38.487 -0.065 0.000 0.659 40 N HN 0.400 nan 8.380 nan 0.000 1.343 41 K N 0.678 120.882 120.400 -0.326 0.000 2.195 41 K HA -0.255 4.065 4.320 0.000 0.000 0.216 41 K C 0.466 176.723 176.600 -0.571 0.000 1.039 41 K CA 2.676 58.623 56.287 -0.567 0.000 0.940 41 K CB -0.687 31.191 32.500 -1.038 0.000 0.778 41 K HN 0.931 nan 8.250 nan 0.000 0.475 42 H N -5.580 113.512 119.070 0.037 0.000 3.001 42 H HA 0.656 5.212 4.556 -0.000 0.000 0.266 42 H C -0.928 174.417 175.328 0.029 0.000 1.532 42 H CA -0.727 55.348 56.048 0.044 0.000 1.187 42 H CB 0.811 30.606 29.762 0.054 0.000 1.881 42 H HN -0.197 nan 8.280 nan 0.000 0.643 43 V N -0.381 119.704 119.914 0.285 0.000 3.147 43 V HA 0.739 4.859 4.120 0.000 0.000 0.306 43 V C -0.906 175.215 176.094 0.046 0.000 1.209 43 V CA -1.006 61.377 62.300 0.138 0.000 1.023 43 V CB 2.434 34.291 31.823 0.058 0.000 1.059 43 V HN 0.799 nan 8.190 nan 0.000 0.435 44 R N 1.014 121.479 120.500 -0.059 0.000 2.566 44 R HA 0.827 5.167 4.340 0.000 0.000 0.271 44 R C -1.186 174.926 176.300 -0.313 0.000 1.071 44 R CA -0.508 55.431 56.100 -0.268 0.000 0.915 44 R CB 2.303 32.595 30.300 -0.013 0.000 1.228 44 R HN 0.958 nan 8.270 nan 0.000 0.449 45 A N 2.094 124.588 122.820 -0.543 0.000 2.435 45 A HA 0.669 4.989 4.320 0.000 0.000 0.304 45 A C -1.063 176.406 177.584 -0.192 0.000 1.064 45 A CA -0.558 51.323 52.037 -0.261 0.000 0.727 45 A CB 2.142 21.044 19.000 -0.163 0.000 1.284 45 A HN 0.651 nan 8.150 nan 0.000 0.415 46 Q N -0.357 119.416 119.800 -0.045 0.000 3.022 46 Q HA 0.749 5.089 4.340 0.000 0.000 0.313 46 Q C -1.695 174.318 176.000 0.021 0.000 1.018 46 Q CA -0.826 54.995 55.803 0.031 0.000 0.799 46 Q CB 2.197 30.974 28.738 0.066 0.000 1.498 46 Q HN 0.669 nan 8.270 nan 0.000 0.494 47 L N 1.208 122.451 121.223 0.032 0.000 2.415 47 L HA 0.465 4.805 4.340 0.000 0.000 0.268 47 L C -1.144 175.740 176.870 0.023 0.000 0.984 47 L CA -0.702 54.152 54.840 0.023 0.000 0.853 47 L CB 1.790 43.864 42.059 0.024 0.000 1.215 47 L HN 0.222 nan 8.230 nan 0.000 0.419 48 V N 2.322 122.248 119.914 0.020 0.000 2.304 48 V HA 0.388 4.508 4.120 0.000 0.000 0.269 48 V C 0.424 176.528 176.094 0.017 0.000 1.036 48 V CA 0.077 62.389 62.300 0.020 0.000 0.840 48 V CB 1.343 33.179 31.823 0.022 0.000 1.036 48 V HN 0.755 nan 8.190 nan 0.000 0.466 53 N N 1.854 120.559 118.700 0.008 0.000 2.990 53 N HA -0.150 4.590 4.740 0.000 0.000 0.290 53 N C 0.849 176.363 175.510 0.008 0.000 1.036 53 N CA 1.702 54.756 53.050 0.007 0.000 0.874 53 N CB -1.559 36.932 38.487 0.006 0.000 0.921 53 N HN 0.955 nan 8.380 nan 0.000 0.613 54 G N 0.860 109.665 108.800 0.008 0.000 2.449 54 G HA2 -0.377 3.583 3.960 0.000 0.000 0.304 54 G HA3 -0.377 3.583 3.960 0.000 0.000 0.304 54 G C 0.478 175.383 174.900 0.008 0.000 0.962 54 G CA 0.860 45.965 45.100 0.008 0.000 0.943 54 G HN 1.060 nan 8.290 nan 0.000 0.514 55 D N -0.730 119.675 120.400 0.009 0.000 1.626 55 D HA 0.239 4.879 4.640 0.000 0.000 0.229 55 D C 0.929 177.235 176.300 0.010 0.000 1.151 55 D CA 1.027 55.033 54.000 0.010 0.000 0.952 55 D CB 0.412 41.219 40.800 0.012 0.000 1.819 55 D HN 0.264 nan 8.370 nan 0.000 0.556 56 D N -3.532 116.875 120.400 0.013 0.000 4.832 56 D HA 0.167 4.807 4.640 0.000 0.000 0.248 56 D C -0.689 175.622 176.300 0.020 0.000 1.833 56 D CA 0.800 54.809 54.000 0.014 0.000 1.062 56 D CB 0.292 41.098 40.800 0.011 0.000 2.066 56 D HN 0.681 nan 8.370 nan 0.000 0.581 57 T N -1.021 113.546 114.554 0.021 0.000 2.671 57 T HA 0.513 4.863 4.350 0.000 0.000 0.287 57 T C -1.079 173.640 174.700 0.032 0.000 1.630 57 T CA -0.157 61.962 62.100 0.032 0.000 1.001 57 T CB 0.760 69.655 68.868 0.044 0.000 1.970 57 T HN 0.874 nan 8.240 nan 0.000 0.437 58 L N -2.690 118.561 121.223 0.046 0.000 2.429 58 L HA 0.671 5.011 4.340 0.000 0.000 0.254 58 L C 0.749 177.659 176.870 0.067 0.000 1.287 58 L CA -0.288 54.576 54.840 0.041 0.000 0.812 58 L CB -0.814 41.264 42.059 0.031 0.000 0.994 58 L HN 1.608 nan 8.230 nan 0.000 0.581 59 A N 0.574 123.447 122.820 0.089 0.000 2.395 59 A HA -0.372 3.948 4.320 0.000 0.000 0.340 59 A C 2.338 180.076 177.584 0.258 0.000 1.498 59 A CA 2.346 54.478 52.037 0.158 0.000 1.263 59 A CB -1.377 17.599 19.000 -0.040 0.000 0.746 59 A HN 1.823 nan 8.150 nan 0.000 0.404 60 S N -2.061 113.732 115.700 0.156 0.000 2.448 60 S HA 0.023 4.493 4.470 0.000 0.000 0.250 60 S C 0.892 175.553 174.600 0.102 0.000 1.088 60 S CA 1.968 60.229 58.200 0.101 0.000 1.058 60 S CB -0.667 62.566 63.200 0.056 0.000 0.873 60 S HN 2.410 nan 8.310 nan 0.000 0.473 61 A N -0.205 122.672 122.820 0.096 0.000 2.513 61 A HA 0.741 5.061 4.320 0.000 0.000 0.296 61 A C -1.193 176.248 177.584 -0.239 0.000 1.052 61 A CA -0.794 51.246 52.037 0.006 0.000 0.714 61 A CB 0.940 19.904 19.000 -0.061 0.000 1.279 61 A HN 0.528 nan 8.150 nan 0.000 0.397 62 H N 0.355 119.448 119.070 0.038 0.000 3.123 62 H HA 0.372 4.928 4.556 -0.000 0.000 0.346 62 H C 0.192 175.564 175.328 0.073 0.000 1.138 62 H CA 0.006 56.074 56.048 0.034 0.000 1.273 62 H CB 2.080 31.844 29.762 0.004 0.000 1.926 62 H HN 0.548 nan 8.280 nan 0.000 0.524 63 S N 1.329 117.136 115.700 0.179 0.000 2.954 63 S HA 0.015 4.485 4.470 0.000 0.000 0.234 63 S C 0.962 175.673 174.600 0.186 0.000 0.978 63 S CA 1.070 59.401 58.200 0.217 0.000 1.045 63 S CB -0.194 63.144 63.200 0.230 0.000 0.807 63 S HN 0.579 nan 8.310 nan 0.000 0.508 64 S N -0.454 115.330 115.700 0.141 0.000 2.661 64 S HA 0.186 4.656 4.470 0.000 0.000 0.275 64 S C 0.606 175.220 174.600 0.023 0.000 1.075 64 S CA -0.151 58.081 58.200 0.053 0.000 1.251 64 S CB -0.038 63.171 63.200 0.015 0.000 1.167 64 S HN 0.420 nan 8.310 nan 0.000 0.648 65 D N 1.217 121.655 120.400 0.063 0.000 2.348 65 D HA 0.168 4.808 4.640 0.000 0.000 0.216 65 D C -0.127 176.194 176.300 0.034 0.000 0.970 65 D CA 0.801 54.817 54.000 0.027 0.000 0.889 65 D CB 0.246 41.078 40.800 0.053 0.000 0.912 65 D HN 0.303 nan 8.370 nan 0.000 0.524 66 L N -0.595 120.661 121.223 0.054 0.000 2.928 66 L HA 0.446 4.786 4.340 0.000 0.000 0.318 66 L C -0.522 176.213 176.870 -0.226 0.000 1.305 66 L CA -0.657 54.191 54.840 0.013 0.000 0.756 66 L CB 0.242 42.415 42.059 0.190 0.000 1.155 66 L HN -0.089 nan 8.230 nan 0.000 0.561 67 A N 0.092 122.779 122.820 -0.221 0.000 2.132 67 A HA -0.188 4.132 4.320 0.000 0.000 0.570 67 A C 0.815 178.085 177.584 -0.524 0.000 0.379 67 A CA 0.482 52.312 52.037 -0.345 0.000 0.549 67 A CB -0.517 18.243 19.000 -0.400 0.000 3.263 67 A HN 0.581 nan 8.150 nan 0.000 0.453 68 E N 2.871 122.946 120.200 -0.209 0.000 3.460 68 E HA 0.107 4.457 4.350 0.000 0.000 0.298 68 E C 0.587 177.121 176.600 -0.111 0.000 1.314 68 E CA 0.431 56.809 56.400 -0.038 0.000 1.393 68 E CB -0.630 29.089 29.700 0.031 0.000 1.127 68 E HN 0.618 nan 8.360 nan 0.000 0.461 69 Y N 0.796 120.957 120.300 -0.231 0.000 1.329 69 Y HA -0.344 4.206 4.550 -0.000 0.000 0.083 69 Y C 1.994 177.668 175.900 -0.376 0.000 0.590 69 Y CA 1.735 59.548 58.100 -0.478 0.000 0.235 69 Y CB -0.935 37.069 38.460 -0.760 0.000 0.529 69 Y HN 0.400 nan 8.280 nan 0.000 0.823 70 G N -3.569 105.123 108.800 -0.180 0.000 5.181 70 G HA2 0.039 3.999 3.960 0.000 0.000 0.208 70 G HA3 0.039 3.999 3.960 0.000 0.000 0.208 70 G C 0.064 175.319 174.900 0.592 0.000 0.786 70 G CA -0.201 44.969 45.100 0.116 0.000 0.803 70 G HN 0.632 nan 8.290 nan 0.000 0.404 71 W N 0.644 122.019 121.300 0.126 0.000 3.077 71 W HA 0.419 5.079 4.660 0.000 0.000 0.266 71 W C 1.111 177.662 176.519 0.052 0.000 1.300 71 W CA -0.304 57.081 57.345 0.066 0.000 1.586 71 W CB 0.576 30.052 29.460 0.027 0.000 1.103 71 W HN 0.237 nan 8.180 nan 0.000 0.652 75 T N -0.121 114.532 114.554 0.166 0.000 1.696 75 T HA -0.269 4.081 4.350 0.000 0.000 0.110 75 T C 1.316 176.257 174.700 0.401 0.000 1.926 75 T CA 1.677 63.933 62.100 0.260 0.000 0.857 75 T CB -1.909 67.066 68.868 0.179 0.000 0.808 75 T HN 0.663 nan 8.240 nan 0.000 0.389 81 A N 1.148 124.037 122.820 0.114 0.000 1.873 81 A HA 0.169 4.489 4.320 0.000 0.000 0.215 81 A C 1.803 179.441 177.584 0.090 0.000 1.186 81 A CA 1.730 53.810 52.037 0.071 0.000 0.616 81 A CB -1.484 17.541 19.000 0.042 0.000 0.823 81 A HN 0.646 nan 8.150 nan 0.000 0.442 82 Y N -0.145 120.165 120.300 0.016 0.000 1.967 82 Y HA -0.337 4.213 4.550 0.000 0.000 0.260 82 Y C 2.297 178.195 175.900 -0.003 0.000 1.181 82 Y CA 2.364 60.471 58.100 0.011 0.000 1.097 82 Y CB -0.761 37.705 38.460 0.010 0.000 0.934 82 Y HN 0.258 nan 8.280 nan 0.000 0.492 83 L N -1.160 120.180 121.223 0.195 0.000 1.961 83 L HA -0.227 4.113 4.340 0.000 0.000 0.210 83 L C 2.377 179.264 176.870 0.028 0.000 1.072 83 L CA 2.321 57.206 54.840 0.074 0.000 0.749 83 L CB -1.516 40.543 42.059 0.001 0.000 0.889 83 L HN 0.147 nan 8.230 nan 0.000 0.432 84 T N -0.113 114.435 114.554 -0.010 0.000 2.714 84 T HA -0.246 4.104 4.350 0.000 0.000 0.268 84 T C 1.811 176.521 174.700 0.016 0.000 1.036 84 T CA 1.523 63.624 62.100 0.001 0.000 1.148 84 T CB -0.988 67.883 68.868 0.006 0.000 0.856 84 T HN 0.598 nan 8.240 nan 0.000 0.462 85 G N 1.849 110.660 108.800 0.018 0.000 2.575 85 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 85 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 85 G C 1.424 176.338 174.900 0.023 0.000 1.262 85 G CA 0.872 45.978 45.100 0.011 0.000 0.807 85 G HN 0.499 nan 8.290 nan 0.000 0.567 86 L N 0.238 121.484 121.223 0.039 0.000 2.058 86 L HA -0.247 4.093 4.340 0.000 0.000 0.226 86 L C 2.907 179.798 176.870 0.035 0.000 1.089 86 L CA 1.070 55.936 54.840 0.042 0.000 0.799 86 L CB -1.140 40.955 42.059 0.060 0.000 0.900 86 L HN 0.137 nan 8.230 nan 0.000 0.442 87 L N 0.033 121.278 121.223 0.037 0.000 1.941 87 L HA -0.293 4.047 4.340 0.000 0.000 0.224 87 L C 3.051 179.944 176.870 0.037 0.000 1.081 87 L CA 2.376 57.239 54.840 0.039 0.000 0.784 87 L CB -1.727 40.358 42.059 0.044 0.000 0.894 87 L HN 0.387 nan 8.230 nan 0.000 0.436 88 A N 0.192 123.033 122.820 0.034 0.000 1.929 88 A HA -0.271 4.049 4.320 0.000 0.000 0.221 88 A C 2.420 180.020 177.584 0.027 0.000 1.211 88 A CA 2.496 54.552 52.037 0.032 0.000 0.657 88 A CB -1.491 17.517 19.000 0.013 0.000 0.827 88 A HN 0.551 nan 8.150 nan 0.000 0.462 89 G N -0.291 108.522 108.800 0.021 0.000 2.529 89 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 89 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 89 G C 1.554 176.468 174.900 0.022 0.000 1.177 89 G CA 1.362 46.473 45.100 0.019 0.000 0.773 89 G HN 0.526 nan 8.290 nan 0.000 0.573 90 L N -0.040 121.198 121.223 0.026 0.000 2.027 90 L HA 0.009 4.349 4.340 0.000 0.000 0.206 90 L C 2.862 179.748 176.870 0.027 0.000 1.074 90 L CA 1.502 56.358 54.840 0.026 0.000 0.745 90 L CB -0.622 41.453 42.059 0.028 0.000 0.898 90 L HN 0.207 nan 8.230 nan 0.000 0.433 91 R N 0.917 121.436 120.500 0.032 0.000 2.103 91 R HA -0.234 4.106 4.340 0.000 0.000 0.242 91 R C 2.261 178.577 176.300 0.028 0.000 1.142 91 R CA 1.667 57.786 56.100 0.032 0.000 0.960 91 R CB -0.347 29.978 30.300 0.041 0.000 0.858 91 R HN 0.354 nan 8.270 nan 0.000 0.439 92 A N 1.267 124.104 122.820 0.028 0.000 1.834 92 A HA -0.297 4.023 4.320 0.000 0.000 0.216 92 A C 2.130 179.726 177.584 0.019 0.000 1.203 92 A CA 1.952 54.004 52.037 0.024 0.000 0.621 92 A CB -0.963 18.051 19.000 0.022 0.000 0.841 92 A HN 0.641 nan 8.150 nan 0.000 0.446 93 Q N 0.536 120.346 119.800 0.018 0.000 2.242 93 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 93 Q C 1.534 177.543 176.000 0.015 0.000 0.992 93 Q CA 2.211 58.023 55.803 0.015 0.000 0.889 93 Q CB -0.713 28.034 28.738 0.015 0.000 0.913 93 Q HN 0.877 nan 8.270 nan 0.000 0.422 94 E N 1.903 122.113 120.200 0.017 0.000 2.021 94 E HA -0.271 4.079 4.350 0.000 0.000 0.200 94 E C 1.981 178.589 176.600 0.014 0.000 1.015 94 E CA 1.905 58.315 56.400 0.016 0.000 0.824 94 E CB -1.077 28.633 29.700 0.018 0.000 0.762 94 E HN 0.297 nan 8.360 nan 0.000 0.454 95 A N 0.574 123.404 122.820 0.016 0.000 1.894 95 A HA -0.027 4.293 4.320 0.000 0.000 0.220 95 A C 1.876 179.468 177.584 0.012 0.000 1.237 95 A CA 2.783 54.829 52.037 0.014 0.000 0.660 95 A CB -1.406 17.603 19.000 0.016 0.000 0.835 95 A HN 1.373 nan 8.150 nan 0.000 0.461 96 G N -3.114 105.693 108.800 0.012 0.000 2.743 96 G HA2 0.208 4.168 3.960 0.000 0.000 0.192 96 G HA3 0.208 4.168 3.960 0.000 0.000 0.192 96 G C -0.019 174.887 174.900 0.010 0.000 1.077 96 G CA 0.038 45.144 45.100 0.010 0.000 0.956 96 G HN 0.814 nan 8.290 nan 0.000 0.556 97 V N 0.209 120.130 119.914 0.011 0.000 3.793 97 V HA 0.748 4.868 4.120 0.000 0.000 0.191 97 V C 1.483 177.582 176.094 0.009 0.000 1.187 97 V CA 1.819 64.124 62.300 0.010 0.000 1.444 97 V CB 0.513 32.343 31.823 0.011 0.000 1.591 97 V HN 0.925 nan 8.190 nan 0.000 0.465 98 E N -0.538 119.668 120.200 0.009 0.000 2.013 98 E HA -0.035 4.315 4.350 0.000 0.000 0.274 98 E C -0.735 175.869 176.600 0.007 0.000 1.059 98 E CA -0.275 56.130 56.400 0.008 0.000 2.006 98 E CB -0.331 29.373 29.700 0.006 0.000 3.136 98 E HN 0.467 nan 8.360 nan 0.000 1.076 99 E N 1.607 121.810 120.200 0.006 0.000 2.222 99 E HA 0.782 5.132 4.350 0.000 0.000 0.267 99 E C -0.794 175.809 176.600 0.006 0.000 0.884 99 E CA -0.298 56.106 56.400 0.006 0.000 0.764 99 E CB 2.366 32.068 29.700 0.004 0.000 1.169 99 E HN 0.456 nan 8.360 nan 0.000 0.413 100 A N 1.753 124.576 122.820 0.006 0.000 2.389 100 A HA 0.754 5.074 4.320 0.000 0.000 0.293 100 A C -0.939 176.648 177.584 0.005 0.000 1.186 100 A CA -0.794 51.247 52.037 0.006 0.000 0.828 100 A CB 1.906 20.911 19.000 0.007 0.000 1.369 100 A HN 0.360 nan 8.150 nan 0.000 0.446 101 V N 0.660 120.577 119.914 0.006 0.000 2.588 101 V HA 0.582 4.702 4.120 0.000 0.000 0.304 101 V C -1.265 174.832 176.094 0.005 0.000 1.042 101 V CA -0.856 61.447 62.300 0.005 0.000 0.877 101 V CB 1.163 32.988 31.823 0.004 0.000 0.996 101 V HN 0.752 nan 8.190 nan 0.000 0.425 102 L N 5.929 127.156 121.223 0.006 0.000 2.562 102 L HA 0.375 4.715 4.340 0.000 0.000 0.271 102 L C 0.365 177.238 176.870 0.005 0.000 1.167 102 L CA 0.706 55.550 54.840 0.006 0.000 0.917 102 L CB -0.318 41.747 42.059 0.011 0.000 1.187 102 L HN 0.687 nan 8.230 nan 0.000 0.482 103 D N 4.641 125.043 120.400 0.003 0.000 2.472 103 D HA 0.204 4.844 4.640 0.000 0.000 0.234 103 D C 0.079 176.378 176.300 -0.002 0.000 1.088 103 D CA -0.531 53.472 54.000 0.004 0.000 0.882 103 D CB 0.568 41.374 40.800 0.010 0.000 1.037 103 D HN 0.459 nan 8.370 nan 0.000 0.520 104 I N 3.874 124.440 120.570 -0.006 0.000 2.668 104 I HA 0.061 4.231 4.170 0.000 0.000 0.309 104 I C 2.097 178.207 176.117 -0.012 0.000 1.195 104 I CA -0.236 61.052 61.300 -0.020 0.000 1.919 104 I CB -0.148 37.834 38.000 -0.030 0.000 1.551 104 I HN 0.474 nan 8.210 nan 0.000 0.908 105 G N 5.810 114.606 108.800 -0.007 0.000 2.728 105 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 105 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 105 G C 0.916 175.820 174.900 0.008 0.000 1.123 105 G CA 1.441 46.544 45.100 0.005 0.000 0.755 105 G HN 0.577 nan 8.290 nan 0.000 0.622 106 L N -3.235 117.982 121.223 -0.009 0.000 3.329 106 L HA 0.293 4.633 4.340 0.000 0.000 0.222 106 L C 0.338 177.187 176.870 -0.036 0.000 1.876 106 L CA -1.085 53.748 54.840 -0.012 0.000 1.997 106 L CB -0.552 41.502 42.059 -0.008 0.000 1.937 106 L HN -0.165 nan 8.230 nan 0.000 0.576 107 N N 2.068 120.740 118.700 -0.046 0.000 1.773 107 N HA -0.131 4.609 4.740 0.000 0.000 0.341 107 N C -0.010 175.436 175.510 -0.107 0.000 1.201 107 N CA 0.858 53.865 53.050 -0.073 0.000 0.799 107 N CB 0.274 38.711 38.487 -0.084 0.000 1.006 107 N HN 0.539 nan 8.380 nan 0.000 0.507 108 S N 3.028 118.662 115.700 -0.109 0.000 2.945 108 S HA 0.039 4.509 4.470 0.000 0.000 0.344 108 S C -2.182 172.265 174.600 -0.256 0.000 1.066 108 S CA -0.967 57.155 58.200 -0.130 0.000 1.721 108 S CB -0.244 62.896 63.200 -0.100 0.000 1.330 108 S HN 0.396 nan 8.310 nan 0.000 0.623 109 P HA -0.186 nan 4.420 nan 0.000 0.020 109 P C 0.446 177.114 177.300 -1.053 0.000 0.552 109 P CA 1.047 63.865 63.100 -0.471 0.000 1.026 109 P CB -1.121 30.421 31.700 -0.264 0.000 1.877 110 T N 1.621 115.801 114.554 -0.624 0.000 2.946 110 T HA 0.081 4.431 4.350 0.000 0.000 0.312 110 T C -1.766 172.570 174.700 -0.605 0.000 1.066 110 T CA -1.297 60.492 62.100 -0.519 0.000 1.138 110 T CB -0.030 68.702 68.868 -0.226 0.000 1.014 110 T HN 0.013 nan 8.240 nan 0.000 0.544 115 V N 2.855 122.706 119.914 -0.105 0.000 2.231 115 V HA -0.310 3.810 4.120 0.000 0.000 0.248 115 V C 2.003 178.098 176.094 0.002 0.000 1.054 115 V CA 2.455 64.702 62.300 -0.088 0.000 1.015 115 V CB -0.769 30.956 31.823 -0.164 0.000 0.638 115 V HN 0.299 nan 8.190 nan 0.000 0.444 116 F N 0.414 120.327 119.950 -0.061 0.000 2.064 116 F HA -0.430 4.097 4.527 0.000 0.000 0.292 116 F C 2.594 178.311 175.800 -0.139 0.000 1.107 116 F CA 1.817 59.765 58.000 -0.087 0.000 1.243 116 F CB -0.896 38.056 39.000 -0.081 0.000 0.949 116 F HN 0.223 nan 8.300 nan 0.000 0.506 117 A N 0.534 123.387 122.820 0.056 0.000 1.859 117 A HA -0.329 3.991 4.320 0.000 0.000 0.218 117 A C 2.069 179.589 177.584 -0.105 0.000 1.242 117 A CA 2.194 54.151 52.037 -0.134 0.000 0.661 117 A CB -1.422 17.536 19.000 -0.071 0.000 0.842 117 A HN 0.556 nan 8.150 nan 0.000 0.455 118 I N -0.272 120.275 120.570 -0.039 0.000 2.181 118 I HA -0.436 3.734 4.170 0.000 0.000 0.247 118 I C 2.686 178.785 176.117 -0.030 0.000 1.081 118 I CA 2.401 63.684 61.300 -0.029 0.000 1.340 118 I CB -0.371 37.615 38.000 -0.023 0.000 1.036 118 I HN 0.569 nan 8.210 nan 0.000 0.417 119 Q N 0.356 120.147 119.800 -0.014 0.000 1.956 119 Q HA -0.306 4.034 4.340 0.000 0.000 0.208 119 Q C 2.006 177.989 176.000 -0.029 0.000 0.998 119 Q CA 2.323 58.126 55.803 -0.000 0.000 0.855 119 Q CB -0.394 28.377 28.738 0.055 0.000 0.928 119 Q HN 0.522 nan 8.270 nan 0.000 0.418 120 E N 0.635 120.791 120.200 -0.072 0.000 2.171 120 E HA -0.182 4.168 4.350 0.000 0.000 0.197 120 E C 1.872 178.440 176.600 -0.053 0.000 0.997 120 E CA 1.121 57.468 56.400 -0.089 0.000 0.810 120 E CB -0.768 28.824 29.700 -0.180 0.000 0.738 120 E HN 0.522 nan 8.360 nan 0.000 0.467 121 G N 1.205 109.971 108.800 -0.057 0.000 2.719 121 G HA2 -0.380 3.580 3.960 0.000 0.000 0.219 121 G HA3 -0.380 3.580 3.960 0.000 0.000 0.219 121 G C 1.715 176.616 174.900 0.002 0.000 1.234 121 G CA 1.833 46.927 45.100 -0.011 0.000 0.788 121 G HN 0.461 nan 8.290 nan 0.000 0.619 122 A N 0.509 123.327 122.820 -0.003 0.000 1.908 122 A HA 0.005 4.325 4.320 0.000 0.000 0.218 122 A C 2.402 179.989 177.584 0.004 0.000 1.181 122 A CA 1.477 53.516 52.037 0.003 0.000 0.627 122 A CB -0.401 18.600 19.000 0.001 0.000 0.818 122 A HN 0.449 nan 8.150 nan 0.000 0.445 123 I N 0.130 120.698 120.570 -0.003 0.000 2.148 123 I HA -0.403 3.767 4.170 0.000 0.000 0.229 123 I C 2.192 178.312 176.117 0.006 0.000 0.993 123 I CA 2.257 63.555 61.300 -0.003 0.000 1.295 123 I CB -0.763 37.228 38.000 -0.016 0.000 1.004 123 I HN 0.340 nan 8.210 nan 0.000 0.386 124 D N 1.002 121.410 120.400 0.014 0.000 2.104 124 D HA -0.169 4.471 4.640 0.000 0.000 0.194 124 D C 2.156 178.471 176.300 0.025 0.000 0.994 124 D CA 1.526 55.542 54.000 0.027 0.000 0.830 124 D CB -0.522 40.308 40.800 0.050 0.000 0.959 124 D HN 0.457 nan 8.370 nan 0.000 0.452 125 A N -0.183 122.653 122.820 0.026 0.000 1.984 125 A HA -0.152 4.168 4.320 0.000 0.000 0.224 125 A C 2.188 179.783 177.584 0.020 0.000 1.256 125 A CA 3.457 55.508 52.037 0.024 0.000 0.679 125 A CB -0.879 18.132 19.000 0.020 0.000 0.829 125 A HN 0.528 nan 8.150 nan 0.000 0.483 126 G N -2.617 106.192 108.800 0.015 0.000 2.481 126 G HA2 -0.151 3.809 3.960 0.000 0.000 0.200 126 G HA3 -0.151 3.809 3.960 0.000 0.000 0.200 126 G C 0.345 175.251 174.900 0.010 0.000 1.012 126 G CA 0.034 45.142 45.100 0.013 0.000 0.676 126 G HN 1.132 nan 8.290 nan 0.000 0.488 127 L N 2.868 124.098 121.223 0.011 0.000 2.878 127 L HA 0.061 4.401 4.340 0.000 0.000 0.285 127 L C -0.147 176.727 176.870 0.007 0.000 1.090 127 L CA 0.113 54.959 54.840 0.010 0.000 1.030 127 L CB -0.002 42.063 42.059 0.010 0.000 1.431 127 L HN 0.250 nan 8.230 nan 0.000 0.456 128 D N 5.304 125.708 120.400 0.006 0.000 2.472 128 D HA 0.152 4.792 4.640 0.000 0.000 0.248 128 D C 0.101 176.403 176.300 0.004 0.000 1.174 128 D CA 0.637 54.640 54.000 0.005 0.000 0.883 128 D CB 0.752 41.554 40.800 0.004 0.000 1.149 128 D HN 0.302 nan 8.370 nan 0.000 0.488 129 I N 0.000 120.572 120.570 0.003 0.000 2.984 129 I HA 0.000 4.170 4.170 0.000 0.000 0.288 129 I CA 0.000 61.302 61.300 0.003 0.000 1.566 129 I CB 0.000 38.002 38.000 0.003 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494