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 1qdw_1_E DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.640 176.600 0.067 0.000 1.382 33 E CA 0.000 56.432 56.400 0.054 0.000 0.976 33 E CB 0.000 29.726 29.700 0.044 0.000 0.812 34 R N 1.028 121.577 120.500 0.081 0.000 2.589 34 R HA 0.594 4.934 4.340 0.000 0.000 0.293 34 R C -1.176 175.206 176.300 0.137 0.000 0.963 34 R CA -0.486 55.674 56.100 0.098 0.000 0.905 34 R CB 2.689 33.044 30.300 0.091 0.000 1.144 34 R HN -0.007 nan 8.270 nan 0.000 0.459 35 V N 3.966 123.976 119.914 0.160 0.000 2.555 35 V HA 0.484 4.604 4.120 0.000 0.000 0.302 35 V C -0.817 175.432 176.094 0.258 0.000 1.038 35 V CA -0.649 61.796 62.300 0.241 0.000 0.887 35 V CB 2.060 34.030 31.823 0.246 0.000 0.991 35 V HN 0.458 nan 8.190 nan 0.000 0.434 36 V N 7.908 128.007 119.914 0.308 0.000 2.439 36 V HA 0.521 4.641 4.120 0.000 0.000 0.282 36 V C -0.056 176.261 176.094 0.372 0.000 1.039 36 V CA -0.303 62.165 62.300 0.280 0.000 0.913 36 V CB 1.407 33.350 31.823 0.201 0.000 0.983 36 V HN 0.721 nan 8.190 nan 0.000 0.460 37 I N 4.464 125.243 120.570 0.347 0.000 2.411 37 I HA 0.356 4.526 4.170 0.000 0.000 0.284 37 I C -0.312 175.980 176.117 0.291 0.000 1.012 37 I CA -0.431 61.077 61.300 0.346 0.000 1.119 37 I CB 1.637 39.775 38.000 0.231 0.000 1.261 37 I HN 0.506 nan 8.210 nan 0.000 0.448 38 N N 8.228 127.106 118.700 0.296 0.000 2.462 38 N HA 0.286 5.026 4.740 0.000 0.000 0.242 38 N C -0.907 174.729 175.510 0.211 0.000 1.010 38 N CA -0.366 52.862 53.050 0.298 0.000 0.939 38 N CB 0.841 39.549 38.487 0.369 0.000 1.127 38 N HN 0.368 nan 8.380 nan 0.000 0.509 39 I N 2.827 123.483 120.570 0.144 0.000 2.307 39 I HA 0.125 4.295 4.170 0.000 0.000 0.287 39 I C 0.567 176.739 176.117 0.092 0.000 1.054 39 I CA -0.226 61.070 61.300 -0.006 0.000 1.218 39 I CB -0.242 37.700 38.000 -0.096 0.000 1.398 39 I HN 0.528 nan 8.210 nan 0.000 0.475 40 S N 4.892 120.611 115.700 0.032 0.000 3.521 40 S HA -0.227 4.243 4.470 0.000 0.000 0.362 40 S C 1.392 176.146 174.600 0.256 0.000 1.044 40 S CA 1.067 59.386 58.200 0.197 0.000 1.091 40 S CB -1.198 62.058 63.200 0.095 0.000 0.908 40 S HN 1.248 nan 8.310 nan 0.000 0.473 41 G N -1.197 107.792 108.800 0.316 0.000 2.254 41 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 41 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 41 G C -0.116 174.867 174.900 0.138 0.000 1.003 41 G CA -0.016 45.200 45.100 0.194 0.000 0.622 41 G HN 0.932 nan 8.290 nan 0.000 0.507 42 L N 2.932 124.247 121.223 0.154 0.000 2.325 42 L HA 0.628 4.968 4.340 0.000 0.000 0.284 42 L C 0.799 177.734 176.870 0.107 0.000 1.089 42 L CA -0.659 54.238 54.840 0.094 0.000 0.836 42 L CB 0.236 42.388 42.059 0.155 0.000 1.184 42 L HN 0.273 nan 8.230 nan 0.000 0.444 43 R N 5.278 125.772 120.500 -0.010 0.000 2.267 43 R HA 0.410 4.750 4.340 0.000 0.000 0.319 43 R C -1.092 175.151 176.300 -0.094 0.000 1.067 43 R CA -0.115 56.008 56.100 0.038 0.000 0.936 43 R CB 0.487 30.806 30.300 0.032 0.000 1.006 43 R HN 0.387 nan 8.270 nan 0.000 0.452 44 F N 0.897 120.918 119.950 0.118 0.000 2.538 44 F HA 0.395 4.922 4.527 -0.000 0.000 0.325 44 F C 0.391 176.283 175.800 0.154 0.000 1.066 44 F CA -0.720 57.379 58.000 0.164 0.000 0.946 44 F CB 2.021 41.190 39.000 0.282 0.000 1.199 44 F HN 0.341 nan 8.300 nan 0.000 0.473 45 E N 0.612 120.998 120.200 0.310 0.000 2.308 45 E HA 0.557 4.907 4.350 0.000 0.000 0.275 45 E C -1.032 175.684 176.600 0.194 0.000 0.890 45 E CA -0.763 55.769 56.400 0.219 0.000 0.754 45 E CB 2.827 32.615 29.700 0.146 0.000 1.207 45 E HN 0.585 nan 8.360 nan 0.000 0.426 46 T N 0.911 115.559 114.554 0.156 0.000 2.731 46 T HA 0.264 4.614 4.350 0.000 0.000 0.300 46 T C -1.553 173.199 174.700 0.087 0.000 1.283 46 T CA -0.539 61.627 62.100 0.111 0.000 1.005 46 T CB 1.546 70.463 68.868 0.082 0.000 1.420 46 T HN 0.371 nan 8.240 nan 0.000 0.503 47 Q N 1.193 121.032 119.800 0.064 0.000 2.230 47 Q HA 0.488 4.828 4.340 0.000 0.000 0.248 47 Q C 1.151 177.176 176.000 0.042 0.000 0.915 47 Q CA -0.516 55.320 55.803 0.056 0.000 0.900 47 Q CB 1.704 30.471 28.738 0.050 0.000 1.229 47 Q HN 0.529 nan 8.270 nan 0.000 0.439 48 L N 2.023 123.272 121.223 0.044 0.000 2.042 48 L HA -0.259 4.081 4.340 0.000 0.000 0.210 48 L C 2.344 179.232 176.870 0.030 0.000 1.076 48 L CA 1.688 56.548 54.840 0.032 0.000 0.749 48 L CB -0.314 41.769 42.059 0.040 0.000 0.893 48 L HN 0.731 nan 8.230 nan 0.000 0.432 49 K N -1.166 119.254 120.400 0.034 0.000 2.209 49 K HA -0.144 4.176 4.320 0.000 0.000 0.204 49 K C 1.666 178.299 176.600 0.054 0.000 1.048 49 K CA 1.726 58.033 56.287 0.034 0.000 0.940 49 K CB -0.493 32.021 32.500 0.024 0.000 0.729 49 K HN 0.161 nan 8.250 nan 0.000 0.451 50 T N 2.182 116.771 114.554 0.058 0.000 2.746 50 T HA -0.046 4.305 4.350 0.000 0.000 0.267 50 T C 1.850 176.659 174.700 0.180 0.000 1.039 50 T CA 1.410 63.569 62.100 0.098 0.000 1.142 50 T CB -0.152 68.756 68.868 0.066 0.000 0.866 50 T HN 0.169 nan 8.240 nan 0.000 0.444 51 L N 0.774 122.028 121.223 0.052 0.000 2.131 51 L HA 0.104 4.445 4.340 0.000 0.000 0.206 51 L C 3.078 180.084 176.870 0.226 0.000 1.087 51 L CA 0.852 55.695 54.840 0.005 0.000 0.767 51 L CB -0.749 41.184 42.059 -0.210 0.000 0.917 51 L HN 0.200 nan 8.230 nan 0.000 0.441 52 A N -0.118 122.774 122.820 0.121 0.000 2.032 52 A HA -0.280 4.040 4.320 0.000 0.000 0.221 52 A C 2.226 179.862 177.584 0.087 0.000 1.165 52 A CA 1.643 53.736 52.037 0.093 0.000 0.645 52 A CB -0.487 18.539 19.000 0.044 0.000 0.807 52 A HN 0.497 nan 8.150 nan 0.000 0.453 53 Q N -1.435 118.426 119.800 0.102 0.000 2.062 53 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 53 Q C -0.313 175.522 176.000 -0.275 0.000 0.996 53 Q CA 1.342 57.079 55.803 -0.110 0.000 0.859 53 Q CB -0.197 28.468 28.738 -0.122 0.000 0.920 53 Q HN 0.716 nan 8.270 nan 0.000 0.415 54 F N 0.715 120.719 119.950 0.089 0.000 2.318 54 F HA 0.228 4.755 4.527 -0.000 0.000 0.356 54 F C -1.628 174.236 175.800 0.107 0.000 1.109 54 F CA -2.434 55.606 58.000 0.066 0.000 1.234 54 F CB 0.964 39.975 39.000 0.019 0.000 1.545 54 F HN 0.033 nan 8.300 nan 0.000 0.534 55 P HA -0.172 nan 4.420 nan 0.000 0.230 55 P C 0.696 178.062 177.300 0.111 0.000 1.158 55 P CA 1.152 64.323 63.100 0.118 0.000 0.769 55 P CB 0.200 31.934 31.700 0.055 0.000 0.807 56 E N 0.204 120.479 120.200 0.125 0.000 2.371 56 E HA -0.016 4.334 4.350 0.000 0.000 0.194 56 E C 0.940 177.589 176.600 0.083 0.000 1.012 56 E CA 0.245 56.698 56.400 0.088 0.000 0.860 56 E CB -1.334 28.412 29.700 0.077 0.000 0.811 56 E HN 0.217 nan 8.360 nan 0.000 0.502 57 T N -1.439 113.195 114.554 0.132 0.000 2.849 57 T HA 0.191 4.541 4.350 0.000 0.000 0.284 57 T C 1.077 175.829 174.700 0.087 0.000 1.004 57 T CA -0.600 61.558 62.100 0.098 0.000 1.021 57 T CB 1.154 70.120 68.868 0.163 0.000 1.013 57 T HN 0.069 nan 8.240 nan 0.000 0.527 58 L N 1.212 122.454 121.223 0.033 0.000 2.012 58 L HA 0.030 4.370 4.340 0.000 0.000 0.210 58 L C 2.201 179.110 176.870 0.065 0.000 1.073 58 L CA 1.633 56.481 54.840 0.014 0.000 0.748 58 L CB -1.423 40.563 42.059 -0.121 0.000 0.891 58 L HN 0.821 nan 8.230 nan 0.000 0.431 59 L N -0.606 120.658 121.223 0.067 0.000 2.201 59 L HA -0.038 4.302 4.340 0.000 0.000 0.212 59 L C 2.341 179.195 176.870 -0.028 0.000 1.105 59 L CA 0.953 55.770 54.840 -0.037 0.000 0.775 59 L CB -1.045 40.892 42.059 -0.205 0.000 0.913 59 L HN 0.494 nan 8.230 nan 0.000 0.440 60 G N -1.721 107.151 108.800 0.120 0.000 2.712 60 G HA2 -0.137 3.823 3.960 0.000 0.000 0.212 60 G HA3 -0.137 3.823 3.960 0.000 0.000 0.212 60 G C 0.290 175.246 174.900 0.093 0.000 1.142 60 G CA -0.069 45.120 45.100 0.150 0.000 0.789 60 G HN 0.158 nan 8.290 nan 0.000 0.535 61 D N 0.553 121.000 120.400 0.079 0.000 2.443 61 D HA 0.219 4.859 4.640 0.000 0.000 0.221 61 D C -1.169 175.168 176.300 0.062 0.000 1.097 61 D CA -2.256 51.784 54.000 0.066 0.000 0.865 61 D CB 2.176 43.016 40.800 0.065 0.000 1.034 61 D HN 0.010 nan 8.370 nan 0.000 0.511 62 P HA -0.196 nan 4.420 nan 0.000 0.218 62 P C 1.119 178.467 177.300 0.080 0.000 1.146 62 P CA 0.876 64.012 63.100 0.059 0.000 0.813 62 P CB 0.638 32.360 31.700 0.037 0.000 0.778 63 K N 0.581 121.022 120.400 0.068 0.000 2.155 63 K HA -0.043 4.277 4.320 0.000 0.000 0.203 63 K C 2.112 178.768 176.600 0.094 0.000 1.052 63 K CA 1.329 57.656 56.287 0.067 0.000 0.948 63 K CB -0.219 32.310 32.500 0.048 0.000 0.728 63 K HN 0.028 nan 8.250 nan 0.000 0.448 64 K N -0.270 120.195 120.400 0.110 0.000 2.137 64 K HA -0.027 4.293 4.320 0.000 0.000 0.202 64 K C 1.997 178.760 176.600 0.272 0.000 1.052 64 K CA 1.125 57.502 56.287 0.149 0.000 0.961 64 K CB 0.058 32.620 32.500 0.104 0.000 0.741 64 K HN 0.175 nan 8.250 nan 0.000 0.452 65 R N 0.932 121.592 120.500 0.267 0.000 2.193 65 R HA 0.075 4.415 4.340 0.000 0.000 0.213 65 R C 2.167 178.820 176.300 0.589 0.000 1.055 65 R CA 0.765 57.115 56.100 0.417 0.000 0.995 65 R CB -0.436 29.922 30.300 0.097 0.000 0.893 65 R HN 0.070 nan 8.270 nan 0.000 0.459 66 M N 1.421 121.250 119.600 0.381 0.000 2.195 66 M HA -0.192 4.288 4.480 0.000 0.000 0.260 66 M C 2.419 178.857 176.300 0.229 0.000 1.066 66 M CA 1.746 57.223 55.300 0.295 0.000 1.089 66 M CB -0.118 32.564 32.600 0.137 0.000 1.377 66 M HN 0.232 nan 8.290 nan 0.000 0.411 67 R N -0.659 119.919 120.500 0.131 0.000 2.193 67 R HA -0.176 4.164 4.340 0.000 0.000 0.229 67 R C 0.568 176.651 176.300 -0.360 0.000 1.110 67 R CA 1.588 57.602 56.100 -0.143 0.000 0.988 67 R CB -0.095 30.037 30.300 -0.279 0.000 0.871 67 R HN 0.533 nan 8.270 nan 0.000 0.458 68 Y N -1.763 118.624 120.300 0.145 0.000 2.467 68 Y HA 0.161 4.711 4.550 0.000 0.000 0.250 68 Y C -0.059 175.859 175.900 0.031 0.000 1.155 68 Y CA -0.838 57.251 58.100 -0.018 0.000 1.249 68 Y CB 0.232 38.444 38.460 -0.413 0.000 1.146 68 Y HN -0.078 nan 8.280 nan 0.000 0.524 69 F N 2.124 122.062 119.950 -0.020 0.000 2.429 69 F HA 0.266 4.793 4.527 0.000 0.000 0.348 69 F C 0.014 175.688 175.800 -0.212 0.000 1.109 69 F CA -0.749 57.030 58.000 -0.368 0.000 1.232 69 F CB 0.622 39.358 39.000 -0.440 0.000 1.157 69 F HN -0.077 nan 8.300 nan 0.000 0.564 70 D N 7.854 127.610 120.400 -1.072 0.000 2.464 70 D HA 0.335 4.975 4.640 0.000 0.000 0.243 70 D C -2.151 173.552 176.300 -0.994 0.000 1.104 70 D CA -2.478 51.087 54.000 -0.725 0.000 0.883 70 D CB 1.672 42.207 40.800 -0.441 0.000 1.050 70 D HN 0.174 nan 8.370 nan 0.000 0.524 71 P HA -0.117 nan 4.420 nan 0.000 0.216 71 P C 1.817 178.995 177.300 -0.204 0.000 1.150 71 P CA 0.473 63.413 63.100 -0.267 0.000 0.837 71 P CB 0.396 32.103 31.700 0.011 0.000 0.786 72 L N -1.030 120.074 121.223 -0.197 0.000 2.042 72 L HA -0.150 4.190 4.340 0.000 0.000 0.210 72 L C 1.914 178.697 176.870 -0.145 0.000 1.076 72 L CA 2.007 56.764 54.840 -0.139 0.000 0.749 72 L CB -0.945 41.035 42.059 -0.130 0.000 0.893 72 L HN 0.070 nan 8.230 nan 0.000 0.432 73 R N -0.925 119.448 120.500 -0.210 0.000 2.437 73 R HA 0.074 4.414 4.340 0.000 0.000 0.257 73 R C 0.211 176.411 176.300 -0.166 0.000 0.927 73 R CA -0.156 55.847 56.100 -0.162 0.000 1.078 73 R CB 0.093 30.300 30.300 -0.155 0.000 1.161 73 R HN 0.190 nan 8.270 nan 0.000 0.529 74 N N 2.476 121.018 118.700 -0.264 0.000 2.714 74 N HA -0.221 4.519 4.740 0.000 0.000 0.253 74 N C -1.355 174.078 175.510 -0.129 0.000 1.024 74 N CA 1.347 54.294 53.050 -0.172 0.000 0.726 74 N CB -0.615 37.897 38.487 0.041 0.000 0.908 74 N HN 0.673 nan 8.380 nan 0.000 0.542 75 E N -1.190 118.767 120.200 -0.406 0.000 2.423 75 E HA 0.368 4.718 4.350 0.000 0.000 0.280 75 E C -1.325 175.104 176.600 -0.284 0.000 1.030 75 E CA -0.975 55.354 56.400 -0.118 0.000 0.812 75 E CB 0.645 30.353 29.700 0.014 0.000 1.313 75 E HN 0.086 nan 8.360 nan 0.000 0.456 76 Y N 0.611 121.015 120.300 0.173 0.000 2.334 76 Y HA 0.518 5.068 4.550 0.000 0.000 0.328 76 Y C -0.670 175.300 175.900 0.116 0.000 1.130 76 Y CA -0.691 57.512 58.100 0.172 0.000 1.163 76 Y CB 1.271 39.923 38.460 0.320 0.000 1.207 76 Y HN 0.477 nan 8.280 nan 0.000 0.471 77 F N 4.224 124.114 119.950 -0.100 0.000 2.493 77 F HA 0.641 5.168 4.527 0.000 0.000 0.329 77 F C -1.955 173.658 175.800 -0.311 0.000 1.126 77 F CA -1.840 56.096 58.000 -0.106 0.000 0.937 77 F CB 0.601 39.551 39.000 -0.083 0.000 1.146 77 F HN 0.273 nan 8.300 nan 0.000 0.442 78 F N 4.644 124.122 119.950 -0.786 0.000 2.507 78 F HA 0.237 4.764 4.527 0.000 0.000 0.328 78 F C 0.173 175.386 175.800 -0.977 0.000 1.136 78 F CA -0.911 56.686 58.000 -0.671 0.000 0.930 78 F CB 1.282 40.061 39.000 -0.368 0.000 1.166 78 F HN 0.350 nan 8.300 nan 0.000 0.436 79 D N 4.513 124.531 120.400 -0.638 0.000 2.934 79 D HA 0.171 4.811 4.640 0.000 0.000 0.237 79 D C 0.126 176.307 176.300 -0.198 0.000 1.158 79 D CA 0.313 54.094 54.000 -0.364 0.000 0.971 79 D CB -0.063 40.684 40.800 -0.089 0.000 1.123 79 D HN 0.531 nan 8.370 nan 0.000 0.467 80 R N 0.038 120.427 120.500 -0.185 0.000 3.018 80 R HA 0.320 4.660 4.340 0.000 0.000 0.243 80 R C 0.310 176.581 176.300 -0.047 0.000 1.315 80 R CA -1.021 54.992 56.100 -0.144 0.000 1.039 80 R CB 0.560 30.722 30.300 -0.231 0.000 1.315 80 R HN 0.051 nan 8.270 nan 0.000 0.492 81 N N 1.465 120.155 118.700 -0.016 0.000 2.411 81 N HA -0.078 4.662 4.740 0.000 0.000 0.265 81 N C 0.348 175.922 175.510 0.106 0.000 1.266 81 N CA 0.409 53.490 53.050 0.052 0.000 0.889 81 N CB 0.687 39.216 38.487 0.070 0.000 1.069 81 N HN 0.420 nan 8.380 nan 0.000 0.476 82 R N 3.991 124.562 120.500 0.120 0.000 2.057 82 R HA -0.028 4.312 4.340 0.000 0.000 0.229 82 R C -0.574 175.867 176.300 0.235 0.000 1.136 82 R CA 1.189 57.400 56.100 0.186 0.000 0.952 82 R CB -0.924 29.477 30.300 0.167 0.000 0.848 82 R HN 0.602 nan 8.270 nan 0.000 0.430 83 P HA -0.063 nan 4.420 nan 0.000 0.221 83 P C 0.623 178.022 177.300 0.166 0.000 1.145 83 P CA 1.375 64.568 63.100 0.155 0.000 0.795 83 P CB 0.144 31.899 31.700 0.092 0.000 0.775 84 S N -0.928 114.902 115.700 0.217 0.000 2.428 84 S HA -0.050 4.420 4.470 0.000 0.000 0.230 84 S C 1.534 176.288 174.600 0.257 0.000 1.014 84 S CA 0.348 58.740 58.200 0.320 0.000 0.957 84 S CB -0.982 62.475 63.200 0.428 0.000 0.784 84 S HN 0.041 nan 8.310 nan 0.000 0.499 85 F N 2.985 122.930 119.950 -0.008 0.000 2.202 85 F HA -0.144 4.383 4.527 0.000 0.000 0.301 85 F C 1.874 177.528 175.800 -0.244 0.000 1.082 85 F CA 1.010 58.834 58.000 -0.295 0.000 1.313 85 F CB -0.389 38.203 39.000 -0.679 0.000 1.024 85 F HN 0.116 nan 8.300 nan 0.000 0.495 86 D N 0.118 120.543 120.400 0.041 0.000 2.116 86 D HA -0.235 4.405 4.640 0.000 0.000 0.193 86 D C 2.350 178.646 176.300 -0.006 0.000 0.998 86 D CA 1.708 55.777 54.000 0.115 0.000 0.836 86 D CB -0.582 40.318 40.800 0.167 0.000 0.951 86 D HN 0.354 nan 8.370 nan 0.000 0.449 87 A N 0.690 123.522 122.820 0.020 0.000 1.969 87 A HA -0.110 4.210 4.320 0.000 0.000 0.218 87 A C 2.207 179.823 177.584 0.052 0.000 1.169 87 A CA 0.645 52.749 52.037 0.113 0.000 0.635 87 A CB -0.317 18.782 19.000 0.165 0.000 0.810 87 A HN 0.124 nan 8.150 nan 0.000 0.445 88 I N -0.537 119.907 120.570 -0.209 0.000 2.179 88 I HA -0.185 3.985 4.170 0.000 0.000 0.242 88 I C 2.415 178.266 176.117 -0.443 0.000 1.088 88 I CA 1.203 62.218 61.300 -0.475 0.000 1.357 88 I CB -1.264 36.164 38.000 -0.953 0.000 1.051 88 I HN 0.367 nan 8.210 nan 0.000 0.409 89 L N 0.113 120.901 121.223 -0.725 0.000 2.093 89 L HA -0.235 4.105 4.340 0.000 0.000 0.208 89 L C 2.516 179.384 176.870 -0.004 0.000 1.085 89 L CA 1.696 56.300 54.840 -0.394 0.000 0.755 89 L CB -1.113 40.697 42.059 -0.414 0.000 0.904 89 L HN 0.179 nan 8.230 nan 0.000 0.435 90 Y N -1.281 118.970 120.300 -0.081 0.000 2.333 90 Y HA -0.308 4.242 4.550 -0.000 0.000 0.290 90 Y C 2.444 178.345 175.900 0.001 0.000 1.144 90 Y CA 1.670 59.765 58.100 -0.008 0.000 1.228 90 Y CB -0.618 37.839 38.460 -0.005 0.000 0.985 90 Y HN 0.431 nan 8.280 nan 0.000 0.542 91 Y N -0.572 119.598 120.300 -0.217 0.000 2.128 91 Y HA -0.367 4.183 4.550 0.000 0.000 0.284 91 Y C 1.829 177.430 175.900 -0.499 0.000 1.154 91 Y CA 2.196 60.050 58.100 -0.409 0.000 1.149 91 Y CB -0.970 37.172 38.460 -0.530 0.000 0.976 91 Y HN 0.158 nan 8.280 nan 0.000 0.505 92 Y N 0.485 120.596 120.300 -0.316 0.000 2.109 92 Y HA -0.261 4.289 4.550 -0.000 0.000 0.285 92 Y C 2.692 178.501 175.900 -0.152 0.000 1.131 92 Y CA 1.951 59.928 58.100 -0.206 0.000 1.121 92 Y CB -1.018 37.401 38.460 -0.069 0.000 0.987 92 Y HN 0.145 nan 8.280 nan 0.000 0.495 93 Q N -0.125 119.669 119.800 -0.009 0.000 2.096 93 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 93 Q C 2.311 178.180 176.000 -0.219 0.000 0.993 93 Q CA 2.297 58.053 55.803 -0.077 0.000 0.862 93 Q CB -0.521 28.197 28.738 -0.033 0.000 0.915 93 Q HN 0.551 nan 8.270 nan 0.000 0.416 94 S N -0.985 114.406 115.700 -0.516 0.000 2.555 94 S HA 0.109 4.579 4.470 0.000 0.000 0.230 94 S C 1.397 175.828 174.600 -0.283 0.000 0.978 94 S CA 0.471 58.367 58.200 -0.506 0.000 0.934 94 S CB 0.226 62.896 63.200 -0.883 0.000 0.766 94 S HN 0.591 nan 8.310 nan 0.000 0.533 95 G N 0.033 108.701 108.800 -0.220 0.000 2.137 95 G HA2 0.159 4.119 3.960 0.000 0.000 0.237 95 G HA3 0.159 4.119 3.960 0.000 0.000 0.237 95 G C 0.832 175.676 174.900 -0.092 0.000 1.002 95 G CA 0.105 45.147 45.100 -0.098 0.000 0.702 95 G HN 1.846 nan 8.290 nan 0.000 0.515 96 G N -1.154 107.394 108.800 -0.420 0.000 2.234 96 G HA2 0.018 3.978 3.960 0.000 0.000 0.153 96 G HA3 0.018 3.978 3.960 0.000 0.000 0.153 96 G C 0.167 174.832 174.900 -0.393 0.000 1.013 96 G CA 0.657 45.388 45.100 -0.614 0.000 0.712 96 G HN 1.307 nan 8.290 nan 0.000 0.491 97 R N 1.133 121.449 120.500 -0.306 0.000 2.248 97 R HA 0.514 4.854 4.340 0.000 0.000 0.337 97 R C -0.357 176.014 176.300 0.118 0.000 1.106 97 R CA -0.694 55.373 56.100 -0.055 0.000 0.959 97 R CB 0.164 30.444 30.300 -0.033 0.000 1.075 97 R HN 0.111 nan 8.270 nan 0.000 0.480 98 L N 6.135 127.485 121.223 0.212 0.000 2.270 98 L HA 0.406 4.746 4.340 0.000 0.000 0.286 98 L C -0.956 176.033 176.870 0.198 0.000 1.059 98 L CA -0.202 54.785 54.840 0.244 0.000 0.839 98 L CB 0.676 42.832 42.059 0.161 0.000 1.221 98 L HN 0.713 nan 8.230 nan 0.000 0.431 99 R N 4.623 125.248 120.500 0.208 0.000 2.437 99 R HA 0.377 4.717 4.340 0.000 0.000 0.310 99 R C -0.395 175.886 176.300 -0.032 0.000 0.955 99 R CA -0.690 55.470 56.100 0.100 0.000 0.851 99 R CB 1.995 32.333 30.300 0.062 0.000 1.161 99 R HN 0.602 nan 8.270 nan 0.000 0.446 100 R N 3.628 124.028 120.500 -0.166 0.000 2.298 100 R HA 0.248 4.588 4.340 0.000 0.000 0.310 100 R C -2.055 173.911 176.300 -0.558 0.000 1.068 100 R CA -1.362 54.297 56.100 -0.735 0.000 0.957 100 R CB 0.503 30.558 30.300 -0.409 0.000 1.003 100 R HN 0.209 nan 8.270 nan 0.000 0.454 101 P HA -0.067 nan 4.420 nan 0.000 0.265 101 P C 0.776 177.921 177.300 -0.259 0.000 1.222 101 P CA -0.102 62.788 63.100 -0.349 0.000 0.767 101 P CB 0.864 32.387 31.700 -0.295 0.000 0.801 102 V N 1.171 120.984 119.914 -0.168 0.000 3.099 102 V HA -0.236 3.884 4.120 0.000 0.000 0.269 102 V C 1.329 177.370 176.094 -0.089 0.000 1.150 102 V CA 1.951 64.182 62.300 -0.114 0.000 1.165 102 V CB -1.259 30.517 31.823 -0.078 0.000 0.756 102 V HN 0.560 nan 8.190 nan 0.000 0.527 103 N N -0.092 118.552 118.700 -0.093 0.000 2.280 103 N HA 0.086 4.826 4.740 0.000 0.000 0.192 103 N C 0.184 175.664 175.510 -0.050 0.000 1.109 103 N CA 0.170 53.185 53.050 -0.057 0.000 0.855 103 N CB 0.803 39.265 38.487 -0.041 0.000 0.974 103 N HN 0.475 nan 8.380 nan 0.000 0.482 104 V N 2.467 122.330 119.914 -0.085 0.000 2.409 104 V HA 0.375 4.495 4.120 0.000 0.000 0.291 104 V C -2.221 173.855 176.094 -0.031 0.000 1.020 104 V CA -1.840 60.431 62.300 -0.049 0.000 0.848 104 V CB 1.982 33.767 31.823 -0.063 0.000 0.990 104 V HN -0.031 nan 8.190 nan 0.000 0.430 105 P HA -0.018 nan 4.420 nan 0.000 0.267 105 P C 0.725 178.067 177.300 0.070 0.000 1.195 105 P CA -0.016 63.102 63.100 0.030 0.000 0.773 105 P CB 0.633 32.354 31.700 0.035 0.000 0.837 106 L N 3.439 124.699 121.223 0.061 0.000 2.012 106 L HA -0.206 4.134 4.340 0.000 0.000 0.210 106 L C 1.851 178.786 176.870 0.109 0.000 1.073 106 L CA 2.213 57.110 54.840 0.095 0.000 0.748 106 L CB -1.161 40.933 42.059 0.059 0.000 0.891 106 L HN 0.466 nan 8.230 nan 0.000 0.431 107 D N -0.670 119.771 120.400 0.070 0.000 2.144 107 D HA -0.256 4.384 4.640 0.000 0.000 0.199 107 D C 2.198 178.534 176.300 0.061 0.000 0.984 107 D CA 1.978 56.010 54.000 0.052 0.000 0.834 107 D CB -0.638 40.182 40.800 0.033 0.000 0.955 107 D HN 0.526 nan 8.370 nan 0.000 0.465 108 I N -0.590 120.030 120.570 0.083 0.000 2.202 108 I HA -0.196 3.974 4.170 0.000 0.000 0.242 108 I C 2.406 178.608 176.117 0.141 0.000 1.091 108 I CA 0.767 62.121 61.300 0.090 0.000 1.368 108 I CB -0.319 37.735 38.000 0.091 0.000 1.058 108 I HN -0.137 nan 8.210 nan 0.000 0.410 109 F N 1.192 121.146 119.950 0.007 0.000 2.134 109 F HA -0.243 4.284 4.527 0.000 0.000 0.299 109 F C 2.891 178.694 175.800 0.005 0.000 1.097 109 F CA 1.622 59.628 58.000 0.009 0.000 1.264 109 F CB -0.574 38.426 39.000 -0.001 0.000 1.001 109 F HN -0.039 nan 8.300 nan 0.000 0.479 110 S N -0.257 115.462 115.700 0.033 0.000 2.365 110 S HA -0.274 4.196 4.470 0.000 0.000 0.225 110 S C 2.119 176.661 174.600 -0.096 0.000 1.039 110 S CA 1.875 60.038 58.200 -0.062 0.000 1.033 110 S CB -0.492 62.709 63.200 0.003 0.000 0.887 110 S HN 0.565 nan 8.310 nan 0.000 0.447 111 E N -0.016 120.157 120.200 -0.046 0.000 2.085 111 E HA -0.147 4.203 4.350 0.000 0.000 0.194 111 E C 2.249 178.811 176.600 -0.062 0.000 0.994 111 E CA 1.311 57.685 56.400 -0.043 0.000 0.801 111 E CB -0.038 29.645 29.700 -0.027 0.000 0.743 111 E HN 0.473 nan 8.360 nan 0.000 0.453 112 E N 0.364 120.514 120.200 -0.083 0.000 2.110 112 E HA -0.166 4.184 4.350 0.000 0.000 0.193 112 E C 2.156 178.726 176.600 -0.050 0.000 0.988 112 E CA 0.717 57.094 56.400 -0.039 0.000 0.804 112 E CB -0.197 29.523 29.700 0.033 0.000 0.745 112 E HN 0.403 nan 8.360 nan 0.000 0.458 113 I N 0.918 121.321 120.570 -0.279 0.000 2.208 113 I HA -0.288 3.882 4.170 0.000 0.000 0.245 113 I C 2.826 178.838 176.117 -0.174 0.000 1.097 113 I CA 1.225 62.340 61.300 -0.308 0.000 1.363 113 I CB -0.324 37.441 38.000 -0.392 0.000 1.051 113 I HN 0.054 nan 8.210 nan 0.000 0.413 114 R N 1.003 121.427 120.500 -0.127 0.000 2.070 114 R HA -0.239 4.101 4.340 0.000 0.000 0.233 114 R C 2.523 178.766 176.300 -0.095 0.000 1.137 114 R CA 1.920 57.965 56.100 -0.092 0.000 0.945 114 R CB -0.578 29.691 30.300 -0.052 0.000 0.845 114 R HN 0.232 nan 8.270 nan 0.000 0.430 115 F N 0.834 120.646 119.950 -0.230 0.000 2.091 115 F HA -0.233 4.294 4.527 0.000 0.000 0.299 115 F C 1.396 176.973 175.800 -0.372 0.000 1.103 115 F CA 1.675 59.479 58.000 -0.328 0.000 1.228 115 F CB -0.504 38.192 39.000 -0.507 0.000 0.984 115 F HN 0.074 nan 8.300 nan 0.000 0.477 116 Y N 0.718 120.873 120.300 -0.242 0.000 2.578 116 Y HA 0.041 4.591 4.550 0.000 0.000 0.297 116 Y C 0.605 176.328 175.900 -0.295 0.000 1.176 116 Y CA 0.575 58.473 58.100 -0.336 0.000 1.315 116 Y CB -0.794 37.540 38.460 -0.211 0.000 1.031 116 Y HN 0.162 nan 8.280 nan 0.000 0.524 117 E N -0.143 119.951 120.200 -0.177 0.000 2.252 117 E HA -0.265 4.085 4.350 0.000 0.000 0.218 117 E C 0.531 177.035 176.600 -0.159 0.000 1.253 117 E CA 0.167 56.477 56.400 -0.150 0.000 0.705 117 E CB -1.581 28.041 29.700 -0.130 0.000 1.172 117 E HN 0.593 nan 8.360 nan 0.000 0.369 118 L N -0.723 120.348 121.223 -0.253 0.000 2.341 118 L HA 0.090 4.430 4.340 0.000 0.000 0.214 118 L C 1.748 178.423 176.870 -0.325 0.000 1.115 118 L CA 0.610 55.183 54.840 -0.445 0.000 0.820 118 L CB -0.216 41.357 42.059 -0.809 0.000 0.944 118 L HN 0.313 nan 8.230 nan 0.000 0.452 119 G N 0.000 108.670 108.800 -0.217 0.000 5.446 119 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925