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 2yxm_1_A DATA FIRST_RESID 3 DATA SEQUENCE SGSSGAAFAK ILDPAYQVDK GGRVRFVVEL ADPKLEVKWY KNGQEIRPST DATA SEQUENCE KYIFEHKGCQ RILFINNCQM TDDSEYYVTA GDEKCSTELF VR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.009 0.000 1.055 3 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 4 G N 1.655 110.449 108.800 -0.009 0.000 2.559 4 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.216 4 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.216 4 G C 1.586 176.483 174.900 -0.007 0.000 1.126 4 G CA 1.062 46.157 45.100 -0.009 0.000 0.778 4 G HN 0.901 nan 8.290 nan 0.000 0.543 5 S N 1.434 117.130 115.700 -0.005 0.000 2.370 5 S HA -0.184 4.285 4.470 -0.002 0.000 0.226 5 S C 2.615 177.211 174.600 -0.007 0.000 1.033 5 S CA 2.067 60.264 58.200 -0.004 0.000 1.011 5 S CB -0.425 62.773 63.200 -0.003 0.000 0.852 5 S HN 0.558 nan 8.310 nan 0.000 0.457 6 S N -0.380 115.314 115.700 -0.010 0.000 2.603 6 S HA 0.194 4.663 4.470 -0.002 0.000 0.229 6 S C 1.441 176.029 174.600 -0.020 0.000 0.972 6 S CA 0.643 58.835 58.200 -0.014 0.000 0.935 6 S CB -0.232 62.961 63.200 -0.013 0.000 0.769 6 S HN 0.566 nan 8.310 nan 0.000 0.536 7 G N 0.226 109.014 108.800 -0.021 0.000 3.192 7 G HA2 0.547 4.506 3.960 -0.002 0.000 0.239 7 G HA3 0.547 4.506 3.960 -0.002 0.000 0.239 7 G C 0.342 175.219 174.900 -0.038 0.000 1.084 7 G CA -0.003 45.078 45.100 -0.031 0.000 0.784 7 G HN 0.702 nan 8.290 nan 0.000 0.540 8 A N 0.415 123.221 122.820 -0.023 0.000 2.548 8 A HA 0.544 4.863 4.320 -0.002 0.000 0.247 8 A C 1.291 178.840 177.584 -0.059 0.000 1.067 8 A CA 0.842 52.871 52.037 -0.014 0.000 0.757 8 A CB 0.545 19.549 19.000 0.006 0.000 0.996 8 A HN 0.926 nan 8.150 nan 0.000 0.504 9 A N 2.702 125.453 122.820 -0.116 0.000 2.312 9 A HA 0.522 4.841 4.320 -0.002 0.000 0.215 9 A C -0.018 177.371 177.584 -0.325 0.000 1.256 9 A CA -0.069 51.809 52.037 -0.266 0.000 0.966 9 A CB 0.297 19.038 19.000 -0.432 0.000 1.053 9 A HN 0.626 nan 8.150 nan 0.000 0.510 10 F N 0.182 120.113 119.950 -0.031 0.000 2.385 10 F HA 0.567 5.093 4.527 -0.002 0.000 0.360 10 F C 1.318 177.108 175.800 -0.016 0.000 1.122 10 F CA -0.113 57.870 58.000 -0.029 0.000 1.090 10 F CB 1.633 40.611 39.000 -0.037 0.000 1.150 10 F HN 0.136 nan 8.300 nan 0.000 0.472 11 A N 3.365 126.285 122.820 0.166 0.000 1.970 11 A HA 0.056 4.375 4.320 -0.002 0.000 0.216 11 A C 0.784 178.432 177.584 0.107 0.000 1.170 11 A CA 0.772 52.871 52.037 0.103 0.000 0.645 11 A CB -0.019 19.023 19.000 0.071 0.000 0.816 11 A HN 0.603 nan 8.150 nan 0.000 0.447 12 K N 0.205 120.689 120.400 0.140 0.000 2.535 12 K HA 0.546 4.865 4.320 -0.002 0.000 0.250 12 K C -0.856 175.779 176.600 0.059 0.000 0.948 12 K CA -0.635 55.703 56.287 0.085 0.000 0.796 12 K CB 1.389 33.935 32.500 0.078 0.000 1.216 12 K HN 0.414 nan 8.250 nan 0.000 0.432 13 I N 0.706 121.241 120.570 -0.059 0.000 3.204 13 I HA 0.453 4.621 4.170 -0.002 0.000 0.313 13 I C -0.312 175.725 176.117 -0.133 0.000 1.082 13 I CA -1.267 59.886 61.300 -0.245 0.000 1.033 13 I CB 0.795 38.578 38.000 -0.362 0.000 1.304 13 I HN 0.411 nan 8.210 nan 0.000 0.536 14 L N 1.658 122.777 121.223 -0.172 0.000 2.467 14 L HA 0.161 4.500 4.340 -0.002 0.000 0.270 14 L C 0.036 176.886 176.870 -0.034 0.000 1.205 14 L CA -0.104 54.723 54.840 -0.022 0.000 0.828 14 L CB -0.080 41.941 42.059 -0.063 0.000 1.101 14 L HN 0.588 nan 8.230 nan 0.000 0.479 15 D N 2.323 122.716 120.400 -0.012 0.000 2.361 15 D HA 0.069 4.707 4.640 -0.002 0.000 0.239 15 D C -1.452 174.705 176.300 -0.238 0.000 1.200 15 D CA -1.377 52.476 54.000 -0.245 0.000 0.915 15 D CB 0.517 40.948 40.800 -0.615 0.000 1.170 15 D HN 0.265 nan 8.370 nan 0.000 0.444 16 P HA -0.033 nan 4.420 nan 0.000 0.216 16 P C -0.563 176.621 177.300 -0.194 0.000 1.150 16 P CA 1.504 64.506 63.100 -0.162 0.000 0.837 16 P CB 0.388 32.014 31.700 -0.123 0.000 0.786 17 A N -2.846 119.781 122.820 -0.321 0.000 2.608 17 A HA 0.666 4.985 4.320 -0.002 0.000 0.292 17 A C -1.813 175.510 177.584 -0.435 0.000 1.066 17 A CA -0.489 51.337 52.037 -0.352 0.000 0.676 17 A CB 0.538 19.264 19.000 -0.457 0.000 1.277 17 A HN -0.089 nan 8.150 nan 0.000 0.413 18 Y N -0.118 120.058 120.300 -0.205 0.000 2.581 18 Y HA 0.606 5.154 4.550 -0.002 0.000 0.345 18 Y C 0.134 176.019 175.900 -0.026 0.000 1.036 18 Y CA -0.703 57.380 58.100 -0.029 0.000 1.042 18 Y CB 2.446 41.000 38.460 0.157 0.000 1.289 18 Y HN 0.894 nan 8.280 nan 0.000 0.471 19 Q N 0.423 120.358 119.800 0.224 0.000 2.484 19 Q HA 0.867 5.206 4.340 -0.002 0.000 0.285 19 Q C -2.131 173.965 176.000 0.161 0.000 1.097 19 Q CA -1.100 54.831 55.803 0.212 0.000 0.802 19 Q CB 2.794 31.662 28.738 0.217 0.000 1.444 19 Q HN 0.564 nan 8.270 nan 0.000 0.429 20 V N 0.547 120.543 119.914 0.137 0.000 3.077 20 V HA 0.397 4.516 4.120 -0.002 0.000 0.299 20 V C -1.703 174.435 176.094 0.073 0.000 1.276 20 V CA -0.698 61.650 62.300 0.079 0.000 0.993 20 V CB 2.480 34.324 31.823 0.036 0.000 1.076 20 V HN 0.987 nan 8.190 nan 0.000 0.434 21 D N 3.443 123.871 120.400 0.047 0.000 2.313 21 D HA 0.297 4.936 4.640 -0.002 0.000 0.247 21 D C -0.187 176.129 176.300 0.027 0.000 1.094 21 D CA -0.204 53.819 54.000 0.039 0.000 0.925 21 D CB 1.205 42.020 40.800 0.026 0.000 1.188 21 D HN 0.485 nan 8.370 nan 0.000 0.430 22 K N 0.184 120.601 120.400 0.027 0.000 2.484 22 K HA 0.191 4.510 4.320 -0.002 0.000 0.280 22 K C 1.102 177.704 176.600 0.003 0.000 1.013 22 K CA 0.615 56.913 56.287 0.019 0.000 1.029 22 K CB 0.365 32.877 32.500 0.019 0.000 0.902 22 K HN 0.715 nan 8.250 nan 0.000 0.481 23 G N 1.864 110.659 108.800 -0.007 0.000 2.205 23 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.261 23 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.261 23 G C 0.514 175.396 174.900 -0.030 0.000 0.980 23 G CA -0.002 45.085 45.100 -0.021 0.000 0.632 23 G HN 0.872 nan 8.290 nan 0.000 0.533 24 G N -0.815 107.971 108.800 -0.023 0.000 2.557 24 G HA2 0.608 4.567 3.960 -0.002 0.000 0.292 24 G HA3 0.608 4.567 3.960 -0.002 0.000 0.292 24 G C -0.119 174.750 174.900 -0.053 0.000 1.237 24 G CA -0.068 45.014 45.100 -0.030 0.000 0.978 24 G HN 0.538 nan 8.290 nan 0.000 0.498 25 R N -1.097 119.369 120.500 -0.056 0.000 2.562 25 R HA 0.565 4.904 4.340 -0.002 0.000 0.298 25 R C -1.507 174.741 176.300 -0.086 0.000 0.961 25 R CA -0.565 55.488 56.100 -0.079 0.000 0.881 25 R CB 2.062 32.320 30.300 -0.070 0.000 1.159 25 R HN 0.398 nan 8.270 nan 0.000 0.450 26 V N 4.104 123.906 119.914 -0.188 0.000 2.715 26 V HA 0.576 4.695 4.120 -0.002 0.000 0.310 26 V C -0.950 174.863 176.094 -0.469 0.000 1.054 26 V CA -0.847 61.270 62.300 -0.306 0.000 0.928 26 V CB 1.862 33.417 31.823 -0.446 0.000 1.007 26 V HN 0.811 nan 8.190 nan 0.000 0.437 27 R N 4.908 125.137 120.500 -0.452 0.000 2.439 27 R HA 0.504 4.843 4.340 -0.002 0.000 0.310 27 R C -1.985 173.991 176.300 -0.541 0.000 0.955 27 R CA -0.487 55.247 56.100 -0.610 0.000 0.853 27 R CB 1.148 31.219 30.300 -0.381 0.000 1.171 27 R HN 0.577 nan 8.270 nan 0.000 0.449 28 F N 3.533 123.090 119.950 -0.656 0.000 2.443 28 F HA 0.493 5.019 4.527 -0.002 0.000 0.335 28 F C -0.042 175.618 175.800 -0.233 0.000 1.104 28 F CA -1.019 56.669 58.000 -0.520 0.000 1.013 28 F CB 2.036 40.754 39.000 -0.470 0.000 1.136 28 F HN 0.065 nan 8.300 nan 0.000 0.470 29 V N 3.609 123.637 119.914 0.190 0.000 2.760 29 V HA 0.755 4.874 4.120 -0.002 0.000 0.309 29 V C -0.703 175.527 176.094 0.227 0.000 1.077 29 V CA -0.978 61.436 62.300 0.189 0.000 0.910 29 V CB 2.106 33.987 31.823 0.096 0.000 1.008 29 V HN 0.632 nan 8.190 nan 0.000 0.424 30 V N 0.734 120.794 119.914 0.244 0.000 3.040 30 V HA 0.803 4.921 4.120 -0.002 0.000 0.312 30 V C -0.816 175.391 176.094 0.188 0.000 1.115 30 V CA -0.702 61.711 62.300 0.189 0.000 0.998 30 V CB 2.199 34.131 31.823 0.181 0.000 1.042 30 V HN 0.952 nan 8.190 nan 0.000 0.433 31 E N 1.772 122.083 120.200 0.184 0.000 2.199 31 E HA 0.640 4.989 4.350 -0.002 0.000 0.265 31 E C -1.479 175.203 176.600 0.136 0.000 0.882 31 E CA -0.762 55.722 56.400 0.139 0.000 0.759 31 E CB 2.008 31.773 29.700 0.108 0.000 1.148 31 E HN 0.789 nan 8.360 nan 0.000 0.412 32 L N 2.587 123.845 121.223 0.058 0.000 2.375 32 L HA 0.481 4.820 4.340 -0.002 0.000 0.268 32 L C 1.123 177.986 176.870 -0.011 0.000 1.058 32 L CA -0.417 54.407 54.840 -0.027 0.000 0.803 32 L CB 1.381 43.381 42.059 -0.099 0.000 1.212 32 L HN 0.732 nan 8.230 nan 0.000 0.451 33 A N -0.017 122.778 122.820 -0.041 0.000 1.935 33 A HA -0.061 4.258 4.320 -0.002 0.000 0.214 33 A C 0.723 178.297 177.584 -0.017 0.000 1.178 33 A CA 0.787 52.813 52.037 -0.018 0.000 0.640 33 A CB -0.107 18.876 19.000 -0.028 0.000 0.825 33 A HN 0.753 nan 8.150 nan 0.000 0.447 34 D N -0.188 120.188 120.400 -0.040 0.000 2.359 34 D HA 0.242 4.881 4.640 -0.002 0.000 0.230 34 D C -1.874 174.418 176.300 -0.013 0.000 1.118 34 D CA -1.938 52.046 54.000 -0.026 0.000 0.844 34 D CB 1.508 42.281 40.800 -0.045 0.000 1.059 34 D HN 0.089 nan 8.370 nan 0.000 0.493 35 P HA -0.081 nan 4.420 nan 0.000 0.228 35 P C 0.626 178.001 177.300 0.126 0.000 1.151 35 P CA 0.502 63.659 63.100 0.095 0.000 0.770 35 P CB 0.575 32.346 31.700 0.118 0.000 0.786 36 K N -0.869 119.567 120.400 0.061 0.000 2.353 36 K HA 0.148 4.466 4.320 -0.002 0.000 0.195 36 K C 0.858 177.462 176.600 0.007 0.000 1.031 36 K CA -0.616 55.712 56.287 0.068 0.000 1.079 36 K CB -0.362 32.165 32.500 0.046 0.000 0.857 36 K HN 0.182 nan 8.250 nan 0.000 0.535 37 L N 2.752 123.948 121.223 -0.045 0.000 2.453 37 L HA 0.040 4.379 4.340 -0.002 0.000 0.272 37 L C 0.130 176.934 176.870 -0.110 0.000 1.182 37 L CA 0.430 55.221 54.840 -0.082 0.000 0.858 37 L CB 0.427 42.416 42.059 -0.118 0.000 1.120 37 L HN -0.002 nan 8.230 nan 0.000 0.474 38 E N 3.931 124.080 120.200 -0.086 0.000 2.283 38 E HA 0.508 4.857 4.350 -0.002 0.000 0.271 38 E C -0.696 175.847 176.600 -0.095 0.000 1.031 38 E CA -0.354 55.998 56.400 -0.081 0.000 0.868 38 E CB 1.882 31.553 29.700 -0.047 0.000 1.094 38 E HN 0.493 nan 8.360 nan 0.000 0.401 39 V N -1.430 118.435 119.914 -0.082 0.000 3.001 39 V HA 0.672 4.790 4.120 -0.002 0.000 0.314 39 V C -0.597 175.446 176.094 -0.084 0.000 1.099 39 V CA -0.983 61.255 62.300 -0.104 0.000 0.989 39 V CB 2.188 33.923 31.823 -0.147 0.000 1.040 39 V HN 0.488 nan 8.190 nan 0.000 0.434 40 K N 2.026 122.357 120.400 -0.115 0.000 2.427 40 K HA 0.564 4.883 4.320 -0.002 0.000 0.252 40 K C -1.952 174.529 176.600 -0.199 0.000 0.931 40 K CA -0.235 55.980 56.287 -0.121 0.000 0.793 40 K CB 2.384 34.839 32.500 -0.075 0.000 1.211 40 K HN 0.768 nan 8.250 nan 0.000 0.426 41 W N 1.735 122.902 121.300 -0.222 0.000 2.570 41 W HA 0.444 5.103 4.660 -0.001 0.000 0.337 41 W C -0.534 175.688 176.519 -0.496 0.000 1.067 41 W CA -0.260 57.013 57.345 -0.120 0.000 1.229 41 W CB 0.823 30.361 29.460 0.130 0.000 1.355 41 W HN 0.424 nan 8.180 nan 0.000 0.555 42 Y N 0.955 121.206 120.300 -0.082 0.000 2.512 42 Y HA 0.368 4.917 4.550 -0.002 0.000 0.348 42 Y C -0.180 175.596 175.900 -0.206 0.000 0.990 42 Y CA -1.594 56.304 58.100 -0.337 0.000 1.033 42 Y CB 2.229 40.062 38.460 -1.045 0.000 1.259 42 Y HN 0.204 nan 8.280 nan 0.000 0.461 43 K N 2.421 122.802 120.400 -0.031 0.000 2.425 43 K HA 0.250 4.569 4.320 -0.002 0.000 0.259 43 K C -0.101 176.418 176.600 -0.135 0.000 0.978 43 K CA -0.308 55.858 56.287 -0.201 0.000 0.883 43 K CB 0.426 32.854 32.500 -0.121 0.000 1.110 43 K HN 0.932 nan 8.250 nan 0.000 0.436 44 N N 3.394 122.005 118.700 -0.148 0.000 2.710 44 N HA -0.272 4.467 4.740 -0.002 0.000 0.249 44 N C 0.407 175.970 175.510 0.089 0.000 1.059 44 N CA 0.793 53.837 53.050 -0.010 0.000 0.720 44 N CB -0.676 37.787 38.487 -0.041 0.000 0.983 44 N HN 1.096 nan 8.380 nan 0.000 0.544 45 G N -1.560 107.338 108.800 0.163 0.000 2.194 45 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.236 45 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.236 45 G C -0.400 174.623 174.900 0.204 0.000 0.987 45 G CA 0.420 45.648 45.100 0.213 0.000 0.635 45 G HN 0.460 nan 8.290 nan 0.000 0.520 46 Q N 0.673 120.579 119.800 0.177 0.000 2.316 46 Q HA 0.457 4.796 4.340 -0.002 0.000 0.264 46 Q C 0.005 176.081 176.000 0.127 0.000 0.987 46 Q CA -0.605 55.304 55.803 0.177 0.000 0.852 46 Q CB 1.947 30.739 28.738 0.091 0.000 1.287 46 Q HN 0.647 nan 8.270 nan 0.000 0.448 47 E N 2.985 123.207 120.200 0.036 0.000 2.415 47 E HA 0.083 4.432 4.350 -0.002 0.000 0.263 47 E C -0.678 175.799 176.600 -0.205 0.000 0.995 47 E CA -0.049 56.114 56.400 -0.395 0.000 0.915 47 E CB 0.527 29.980 29.700 -0.410 0.000 0.951 47 E HN 0.459 nan 8.360 nan 0.000 0.449 48 I N 4.826 125.258 120.570 -0.231 0.000 2.396 48 I HA 0.305 4.473 4.170 -0.002 0.000 0.292 48 I C 0.412 176.523 176.117 -0.011 0.000 0.999 48 I CA -0.673 60.542 61.300 -0.143 0.000 1.310 48 I CB 0.971 38.810 38.000 -0.268 0.000 1.404 48 I HN 0.432 nan 8.210 nan 0.000 0.496 49 R N 5.126 125.692 120.500 0.111 0.000 2.854 49 R HA 0.509 4.848 4.340 -0.002 0.000 0.271 49 R C -2.653 173.877 176.300 0.383 0.000 0.996 49 R CA -2.609 53.555 56.100 0.106 0.000 0.961 49 R CB 0.870 31.201 30.300 0.051 0.000 1.182 49 R HN 0.197 nan 8.270 nan 0.000 0.479 50 P HA 0.020 nan 4.420 nan 0.000 0.264 50 P C -0.292 177.163 177.300 0.259 0.000 1.193 50 P CA 0.577 63.927 63.100 0.417 0.000 0.763 50 P CB 0.680 32.516 31.700 0.226 0.000 0.810 51 S N 0.469 116.301 115.700 0.221 0.000 2.930 51 S HA 0.357 4.826 4.470 -0.002 0.000 0.306 51 S C 0.965 175.569 174.600 0.006 0.000 1.238 51 S CA 0.150 58.405 58.200 0.092 0.000 1.000 51 S CB 0.279 63.527 63.200 0.080 0.000 1.342 51 S HN 0.372 nan 8.310 nan 0.000 0.575 52 T N -1.201 113.315 114.554 -0.064 0.000 3.035 52 T HA 0.243 4.592 4.350 -0.002 0.000 0.259 52 T C 1.351 175.944 174.700 -0.179 0.000 1.078 52 T CA 0.295 62.336 62.100 -0.099 0.000 1.132 52 T CB -0.274 68.542 68.868 -0.088 0.000 0.900 52 T HN 0.364 nan 8.240 nan 0.000 0.480 53 K N 0.491 120.710 120.400 -0.302 0.000 2.116 53 K HA 0.109 4.428 4.320 -0.002 0.000 0.203 53 K C -0.387 175.890 176.600 -0.537 0.000 1.052 53 K CA 0.742 56.718 56.287 -0.519 0.000 0.952 53 K CB -0.026 31.947 32.500 -0.878 0.000 0.729 53 K HN 0.489 nan 8.250 nan 0.000 0.446 54 Y N 0.424 120.648 120.300 -0.128 0.000 2.328 54 Y HA 0.420 4.969 4.550 -0.002 0.000 0.333 54 Y C 0.059 175.787 175.900 -0.288 0.000 0.958 54 Y CA -0.985 56.946 58.100 -0.282 0.000 1.167 54 Y CB 0.943 39.265 38.460 -0.230 0.000 1.151 54 Y HN -0.187 nan 8.280 nan 0.000 0.470 55 I N 4.650 125.081 120.570 -0.232 0.000 2.406 55 I HA 0.393 4.562 4.170 -0.002 0.000 0.290 55 I C -1.021 174.942 176.117 -0.258 0.000 0.999 55 I CA -0.664 60.573 61.300 -0.103 0.000 1.124 55 I CB 1.224 39.203 38.000 -0.034 0.000 1.289 55 I HN 0.371 nan 8.210 nan 0.000 0.441 56 F N 4.217 124.189 119.950 0.036 0.000 2.450 56 F HA 0.517 5.043 4.527 -0.002 0.000 0.332 56 F C 0.333 176.186 175.800 0.089 0.000 1.093 56 F CA -0.530 57.469 58.000 -0.002 0.000 1.003 56 F CB 1.462 40.457 39.000 -0.007 0.000 1.151 56 F HN 0.357 nan 8.300 nan 0.000 0.474 57 E N 0.613 120.972 120.200 0.265 0.000 2.317 57 E HA 0.221 4.570 4.350 -0.002 0.000 0.270 57 E C -1.613 175.160 176.600 0.288 0.000 0.885 57 E CA -0.917 55.634 56.400 0.252 0.000 0.760 57 E CB 2.845 32.690 29.700 0.241 0.000 1.227 57 E HN 0.687 nan 8.360 nan 0.000 0.434 58 H N 2.309 121.465 119.070 0.142 0.000 2.800 58 H HA 0.338 4.893 4.556 -0.002 0.000 0.322 58 H C -1.183 174.202 175.328 0.094 0.000 0.979 58 H CA -0.730 55.392 56.048 0.123 0.000 1.277 58 H CB 0.667 30.494 29.762 0.108 0.000 1.484 58 H HN 0.216 nan 8.280 nan 0.000 0.512 59 K N 4.774 125.389 120.400 0.359 0.000 2.530 59 K HA 0.256 4.575 4.320 -0.002 0.000 0.230 59 K C 0.625 177.355 176.600 0.217 0.000 1.002 59 K CA 0.088 56.486 56.287 0.185 0.000 1.014 59 K CB 1.732 34.313 32.500 0.134 0.000 1.286 59 K HN 1.002 nan 8.250 nan 0.000 0.480 60 G N 1.428 110.331 108.800 0.172 0.000 2.620 60 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.315 60 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.315 60 G C 1.016 176.076 174.900 0.268 0.000 1.179 60 G CA 0.515 45.721 45.100 0.176 0.000 0.971 60 G HN 0.586 nan 8.290 nan 0.000 0.544 61 C N 2.329 121.723 119.300 0.158 0.000 2.673 61 C HA 0.385 4.844 4.460 -0.002 0.000 0.264 61 C C 1.294 176.344 174.990 0.100 0.000 1.304 61 C CA 0.287 59.369 59.018 0.106 0.000 1.727 61 C CB -0.854 26.930 27.740 0.074 0.000 1.932 61 C HN 0.530 nan 8.230 nan 0.000 0.563 62 Q N 1.481 121.365 119.800 0.140 0.000 2.288 62 Q HA 0.314 4.653 4.340 -0.002 0.000 0.254 62 Q C -0.244 175.851 176.000 0.158 0.000 0.932 62 Q CA 0.333 56.221 55.803 0.141 0.000 0.902 62 Q CB 0.696 29.513 28.738 0.133 0.000 1.203 62 Q HN 0.305 nan 8.270 nan 0.000 0.415 63 R N 2.912 123.520 120.500 0.180 0.000 2.439 63 R HA 0.535 4.874 4.340 -0.002 0.000 0.310 63 R C -0.791 175.719 176.300 0.350 0.000 0.955 63 R CA -0.405 55.852 56.100 0.261 0.000 0.853 63 R CB 0.875 31.336 30.300 0.268 0.000 1.171 63 R HN 0.612 nan 8.270 nan 0.000 0.449 64 I N 3.270 123.970 120.570 0.217 0.000 2.530 64 I HA 0.445 4.614 4.170 -0.002 0.000 0.297 64 I C -0.679 175.203 176.117 -0.392 0.000 1.011 64 I CA -1.283 59.971 61.300 -0.077 0.000 1.107 64 I CB 2.177 40.041 38.000 -0.227 0.000 1.285 64 I HN 0.237 nan 8.210 nan 0.000 0.436 65 L N 5.901 126.607 121.223 -0.861 0.000 2.409 65 L HA 0.599 4.938 4.340 -0.002 0.000 0.272 65 L C -1.782 174.437 176.870 -1.083 0.000 0.980 65 L CA 0.017 54.116 54.840 -1.235 0.000 0.826 65 L CB 1.371 42.244 42.059 -1.977 0.000 1.268 65 L HN 0.270 nan 8.230 nan 0.000 0.407 66 F N 5.536 125.068 119.950 -0.697 0.000 2.436 66 F HA 0.600 5.126 4.527 -0.002 0.000 0.340 66 F C 0.041 175.532 175.800 -0.515 0.000 1.113 66 F CA -0.411 57.262 58.000 -0.545 0.000 1.022 66 F CB 1.645 40.427 39.000 -0.363 0.000 1.128 66 F HN 0.251 nan 8.300 nan 0.000 0.466 67 I N 3.560 123.933 120.570 -0.328 0.000 2.382 67 I HA 0.288 4.457 4.170 -0.002 0.000 0.286 67 I C -0.767 175.233 176.117 -0.195 0.000 1.002 67 I CA -0.553 60.601 61.300 -0.243 0.000 1.135 67 I CB 1.301 39.121 38.000 -0.299 0.000 1.288 67 I HN 0.603 nan 8.210 nan 0.000 0.448 68 N N 4.167 122.755 118.700 -0.187 0.000 2.495 68 N HA 0.215 4.954 4.740 -0.002 0.000 0.280 68 N C 0.191 175.616 175.510 -0.141 0.000 1.168 68 N CA -0.596 52.359 53.050 -0.159 0.000 0.978 68 N CB 0.352 38.739 38.487 -0.166 0.000 1.191 68 N HN 0.551 nan 8.380 nan 0.000 0.497 69 N N 0.413 119.049 118.700 -0.106 0.000 2.688 69 N HA -0.202 4.537 4.740 -0.002 0.000 0.258 69 N C -1.360 174.111 175.510 -0.064 0.000 1.016 69 N CA 0.065 53.067 53.050 -0.079 0.000 0.747 69 N CB -1.284 37.153 38.487 -0.083 0.000 0.895 69 N HN 0.487 nan 8.380 nan 0.000 0.543 70 C N 1.465 120.734 119.300 -0.052 0.000 2.634 70 C HA 0.234 4.693 4.460 -0.002 0.000 0.418 70 C C 0.737 175.732 174.990 0.008 0.000 1.373 70 C CA -0.341 58.666 59.018 -0.020 0.000 1.756 70 C CB 0.279 28.010 27.740 -0.015 0.000 2.589 70 C HN 0.464 nan 8.230 nan 0.000 0.602 71 Q N 2.164 121.981 119.800 0.028 0.000 2.668 71 Q HA 0.408 4.747 4.340 -0.002 0.000 0.298 71 Q C 0.596 176.636 176.000 0.066 0.000 1.071 71 Q CA -0.829 54.996 55.803 0.037 0.000 0.789 71 Q CB 0.674 29.425 28.738 0.022 0.000 1.497 71 Q HN 0.513 nan 8.270 nan 0.000 0.460 72 M N 0.516 120.153 119.600 0.062 0.000 2.346 72 M HA -0.106 4.373 4.480 -0.002 0.000 0.263 72 M C 1.748 178.102 176.300 0.089 0.000 1.064 72 M CA 1.754 57.101 55.300 0.078 0.000 1.083 72 M CB -1.641 30.994 32.600 0.058 0.000 1.399 72 M HN 0.803 nan 8.290 nan 0.000 0.435 73 T N -2.344 112.257 114.554 0.078 0.000 2.962 73 T HA -0.107 4.242 4.350 -0.002 0.000 0.270 73 T C 1.242 176.019 174.700 0.128 0.000 1.088 73 T CA 1.194 63.345 62.100 0.085 0.000 1.127 73 T CB -0.250 68.657 68.868 0.065 0.000 0.883 73 T HN 0.334 nan 8.240 nan 0.000 0.493 74 D N 1.220 121.713 120.400 0.155 0.000 2.354 74 D HA 0.019 4.658 4.640 -0.002 0.000 0.209 74 D C 0.391 176.881 176.300 0.316 0.000 1.015 74 D CA 0.213 54.366 54.000 0.255 0.000 0.867 74 D CB -0.132 40.791 40.800 0.205 0.000 0.933 74 D HN 0.472 nan 8.370 nan 0.000 0.520 75 D N 1.502 122.042 120.400 0.232 0.000 2.349 75 D HA 0.083 4.722 4.640 -0.002 0.000 0.266 75 D C -0.383 176.053 176.300 0.226 0.000 1.293 75 D CA 0.593 54.751 54.000 0.263 0.000 0.926 75 D CB 0.567 41.493 40.800 0.210 0.000 1.090 75 D HN -0.077 nan 8.370 nan 0.000 0.502 76 S N 2.824 118.682 115.700 0.263 0.000 2.656 76 S HA 0.188 4.657 4.470 -0.002 0.000 0.265 76 S C -1.339 173.293 174.600 0.053 0.000 1.132 76 S CA -0.871 57.374 58.200 0.075 0.000 0.819 76 S CB 1.232 64.351 63.200 -0.134 0.000 1.119 76 S HN 0.494 nan 8.310 nan 0.000 0.476 77 E N 0.181 120.342 120.200 -0.065 0.000 2.277 77 E HA 0.577 4.926 4.350 -0.002 0.000 0.274 77 E C -1.690 174.804 176.600 -0.177 0.000 1.022 77 E CA -0.337 56.069 56.400 0.010 0.000 0.853 77 E CB 0.717 30.447 29.700 0.050 0.000 1.086 77 E HN 0.529 nan 8.360 nan 0.000 0.397 78 Y N 1.879 122.247 120.300 0.114 0.000 2.553 78 Y HA 0.407 4.956 4.550 -0.002 0.000 0.347 78 Y C -0.897 175.103 175.900 0.168 0.000 1.019 78 Y CA -0.831 57.342 58.100 0.122 0.000 1.032 78 Y CB 1.648 40.170 38.460 0.105 0.000 1.284 78 Y HN 0.489 nan 8.280 nan 0.000 0.466 79 Y N -0.895 119.556 120.300 0.252 0.000 2.625 79 Y HA 0.842 5.392 4.550 -0.002 0.000 0.338 79 Y C -2.139 173.829 175.900 0.115 0.000 1.123 79 Y CA -1.550 56.608 58.100 0.097 0.000 1.046 79 Y CB 1.336 39.801 38.460 0.008 0.000 1.299 79 Y HN 0.493 nan 8.280 nan 0.000 0.464 80 V N 1.930 121.902 119.914 0.095 0.000 2.789 80 V HA 0.789 4.908 4.120 -0.002 0.000 0.311 80 V C -0.866 175.296 176.094 0.113 0.000 1.073 80 V CA 0.052 62.228 62.300 -0.206 0.000 0.921 80 V CB 2.137 33.351 31.823 -1.014 0.000 1.009 80 V HN 1.231 nan 8.190 nan 0.000 0.426 81 T N 3.376 118.012 114.554 0.137 0.000 2.888 81 T HA 0.916 5.265 4.350 -0.002 0.000 0.284 81 T C -0.436 174.278 174.700 0.024 0.000 1.017 81 T CA -0.210 62.000 62.100 0.184 0.000 1.022 81 T CB 1.752 70.744 68.868 0.207 0.000 1.013 81 T HN 1.807 nan 8.240 nan 0.000 0.465 82 A N 1.489 124.251 122.820 -0.097 0.000 2.466 82 A HA 0.840 5.159 4.320 -0.002 0.000 0.284 82 A C 0.730 178.145 177.584 -0.281 0.000 1.049 82 A CA -0.003 51.840 52.037 -0.323 0.000 0.760 82 A CB 0.699 19.231 19.000 -0.780 0.000 1.274 82 A HN 2.234 nan 8.150 nan 0.000 0.412 83 G N 2.449 111.144 108.800 -0.175 0.000 2.583 83 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.292 83 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.292 83 G C 0.170 175.022 174.900 -0.080 0.000 1.203 83 G CA 1.050 46.074 45.100 -0.127 0.000 0.987 83 G HN 0.883 nan 8.290 nan 0.000 0.554 84 D N 2.264 122.622 120.400 -0.069 0.000 2.368 84 D HA 0.373 5.012 4.640 -0.002 0.000 0.218 84 D C 0.838 177.127 176.300 -0.018 0.000 1.112 84 D CA 0.491 54.468 54.000 -0.037 0.000 0.834 84 D CB 0.415 41.196 40.800 -0.032 0.000 0.953 84 D HN 0.570 nan 8.370 nan 0.000 0.505 85 E N 0.574 120.769 120.200 -0.009 0.000 2.299 85 E HA 0.599 4.948 4.350 -0.002 0.000 0.260 85 E C -0.255 176.474 176.600 0.216 0.000 0.944 85 E CA -1.051 55.407 56.400 0.095 0.000 0.815 85 E CB 1.883 31.684 29.700 0.168 0.000 1.252 85 E HN -0.052 nan 8.360 nan 0.000 0.418 86 K N -1.095 119.456 120.400 0.251 0.000 2.568 86 K HA 0.650 4.969 4.320 -0.002 0.000 0.273 86 K C -1.257 175.322 176.600 -0.035 0.000 0.951 86 K CA -0.920 55.477 56.287 0.184 0.000 0.854 86 K CB 1.154 33.660 32.500 0.010 0.000 1.424 86 K HN 0.730 nan 8.250 nan 0.000 0.427 87 C N -0.458 118.726 119.300 -0.193 0.000 2.994 87 C HA 0.928 5.387 4.460 -0.002 0.000 0.304 87 C C -0.396 174.507 174.990 -0.144 0.000 1.273 87 C CA -0.355 58.485 59.018 -0.297 0.000 1.537 87 C CB 0.995 28.372 27.740 -0.604 0.000 2.001 87 C HN 1.042 nan 8.230 nan 0.000 0.471 88 S N 0.589 116.224 115.700 -0.108 0.000 2.667 88 S HA 0.925 5.394 4.470 -0.002 0.000 0.292 88 S C -0.727 173.847 174.600 -0.042 0.000 1.126 88 S CA -0.347 57.848 58.200 -0.009 0.000 0.881 88 S CB 1.838 65.049 63.200 0.017 0.000 1.132 88 S HN 1.537 nan 8.310 nan 0.000 0.492 89 T N -0.439 114.112 114.554 -0.005 0.000 2.769 89 T HA 0.498 4.847 4.350 -0.002 0.000 0.306 89 T C -2.149 172.568 174.700 0.028 0.000 1.400 89 T CA -0.547 61.535 62.100 -0.030 0.000 1.007 89 T CB 1.821 70.649 68.868 -0.066 0.000 1.392 89 T HN 0.751 nan 8.240 nan 0.000 0.500 90 E N 1.072 121.253 120.200 -0.032 0.000 2.199 90 E HA 0.571 4.920 4.350 -0.002 0.000 0.269 90 E C -1.395 175.124 176.600 -0.135 0.000 0.899 90 E CA -0.841 55.525 56.400 -0.056 0.000 0.772 90 E CB 2.263 31.858 29.700 -0.176 0.000 1.155 90 E HN 0.333 nan 8.360 nan 0.000 0.408 91 L N 3.855 125.153 121.223 0.125 0.000 2.287 91 L HA 0.460 4.799 4.340 -0.002 0.000 0.287 91 L C -1.700 175.320 176.870 0.251 0.000 1.022 91 L CA -0.359 54.602 54.840 0.202 0.000 0.814 91 L CB 0.359 42.685 42.059 0.445 0.000 1.217 91 L HN 0.343 nan 8.230 nan 0.000 0.420 92 F N 5.301 125.379 119.950 0.213 0.000 2.388 92 F HA 0.488 5.014 4.527 -0.002 0.000 0.358 92 F C 0.073 175.947 175.800 0.123 0.000 1.122 92 F CA -1.079 57.008 58.000 0.146 0.000 1.056 92 F CB 1.479 40.546 39.000 0.112 0.000 1.155 92 F HN 0.079 nan 8.300 nan 0.000 0.461 93 V N 4.888 124.979 119.914 0.295 0.000 2.407 93 V HA 0.440 4.559 4.120 -0.002 0.000 0.278 93 V C 0.474 176.647 176.094 0.132 0.000 1.037 93 V CA -0.866 61.542 62.300 0.179 0.000 0.900 93 V CB 1.335 33.243 31.823 0.142 0.000 0.983 93 V HN 0.739 nan 8.190 nan 0.000 0.459 94 R N 0.000 120.563 120.500 0.105 0.000 2.786 94 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 94 R CA 0.000 56.143 56.100 0.071 0.000 0.921 94 R CB 0.000 30.340 30.300 0.067 0.000 0.687 94 R HN 0.000 nan 8.270 nan 0.000 0.535