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 3b6f_1_D DATA FIRST_RESID 22 DATA SEQUENCE DGKKRRKTRK ESYAIYVYKV LKQVHPDTGI SSKAMSIMNS FVNDVFERIA DATA SEQUENCE GEASRLAHYN KRSTITSREI QTAVRLLLPG ELAKHAVSEG TKAVTKYTSA DATA SEQUENCE K 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.299 176.300 -0.002 0.000 2.045 22 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 22 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 23 G N 0.294 109.093 108.800 -0.002 0.000 2.911 23 G HA2 0.595 4.555 3.960 0.001 0.000 0.299 23 G HA3 0.595 4.555 3.960 0.001 0.000 0.299 23 G C -0.995 173.904 174.900 -0.001 0.000 1.283 23 G CA -0.772 44.327 45.100 -0.002 0.000 0.805 23 G HN 0.176 nan 8.290 nan 0.000 0.548 24 K N -0.747 119.652 120.400 -0.001 0.000 5.829 24 K HA -0.122 4.198 4.320 0.001 0.000 0.459 24 K C -1.150 175.450 176.600 -0.001 0.000 1.139 24 K CA 0.576 56.862 56.287 -0.001 0.000 1.349 24 K CB -0.795 31.704 32.500 -0.001 0.000 1.801 24 K HN 0.435 nan 8.250 nan 0.000 0.385 25 K N 3.013 123.413 120.400 -0.000 0.000 2.484 25 K HA 0.414 4.735 4.320 0.001 0.000 0.226 25 K C -0.735 175.865 176.600 0.000 0.000 1.031 25 K CA -0.674 55.613 56.287 -0.000 0.000 1.026 25 K CB 1.281 33.781 32.500 -0.000 0.000 1.412 25 K HN 0.409 nan 8.250 nan 0.000 0.492 26 R N 0.914 121.414 120.500 0.000 0.000 1.558 26 R HA -0.175 4.166 4.340 0.001 0.000 0.397 26 R C -0.574 175.727 176.300 0.001 0.000 1.289 26 R CA -0.057 56.043 56.100 0.000 0.000 1.129 26 R CB -0.451 29.849 30.300 0.000 0.000 3.317 26 R HN 0.487 nan 8.270 nan 0.000 0.487 27 R N 3.849 124.350 120.500 0.001 0.000 2.457 27 R HA 0.001 4.341 4.340 0.001 0.000 0.335 27 R C -0.048 176.253 176.300 0.001 0.000 1.003 27 R CA 0.441 56.541 56.100 0.001 0.000 1.003 27 R CB 0.422 30.722 30.300 0.001 0.000 0.950 27 R HN 0.373 nan 8.270 nan 0.000 0.428 28 K N 4.118 124.519 120.400 0.002 0.000 2.416 28 K HA -0.003 4.317 4.320 0.001 0.000 0.283 28 K C -0.619 175.983 176.600 0.003 0.000 1.037 28 K CA 0.228 56.517 56.287 0.003 0.000 0.995 28 K CB 0.408 32.910 32.500 0.003 0.000 0.938 28 K HN 0.804 nan 8.250 nan 0.000 0.475 29 T N 3.319 117.875 114.554 0.003 0.000 2.704 29 T HA -0.032 4.319 4.350 0.001 0.000 0.271 29 T C 0.071 174.774 174.700 0.005 0.000 1.000 29 T CA -0.331 61.771 62.100 0.003 0.000 1.216 29 T CB -0.450 68.419 68.868 0.003 0.000 0.961 29 T HN 0.640 nan 8.240 nan 0.000 0.515 30 R N 1.326 121.829 120.500 0.005 0.000 2.638 30 R HA 0.086 4.426 4.340 0.001 0.000 0.351 30 R C -0.116 176.191 176.300 0.011 0.000 0.871 30 R CA -0.230 55.875 56.100 0.008 0.000 1.091 30 R CB -0.175 30.129 30.300 0.007 0.000 0.900 30 R HN 0.458 nan 8.270 nan 0.000 0.405 31 K N 3.423 123.832 120.400 0.015 0.000 2.310 31 K HA 0.025 4.345 4.320 0.001 0.000 0.290 31 K C -0.695 175.923 176.600 0.031 0.000 1.077 31 K CA -0.265 56.036 56.287 0.023 0.000 0.922 31 K CB 0.651 33.166 32.500 0.025 0.000 1.057 31 K HN 0.752 nan 8.250 nan 0.000 0.479 32 E N 2.014 122.236 120.200 0.035 0.000 2.155 32 E HA 0.375 4.726 4.350 0.001 0.000 0.264 32 E C -0.791 175.851 176.600 0.070 0.000 0.886 32 E CA -0.874 55.550 56.400 0.039 0.000 0.752 32 E CB 1.523 31.232 29.700 0.015 0.000 1.133 32 E HN 0.413 nan 8.360 nan 0.000 0.414 33 S N 2.445 118.214 115.700 0.115 0.000 2.798 33 S HA 0.356 4.827 4.470 0.001 0.000 0.312 33 S C -0.210 174.570 174.600 0.300 0.000 1.122 33 S CA -0.744 57.603 58.200 0.245 0.000 0.949 33 S CB 0.306 63.646 63.200 0.233 0.000 1.235 33 S HN 0.528 nan 8.310 nan 0.000 0.552 34 Y N 0.007 120.438 120.300 0.217 0.000 2.485 34 Y HA 0.507 5.059 4.550 0.003 0.000 0.260 34 Y C 2.232 178.300 175.900 0.279 0.000 1.173 34 Y CA -0.587 57.745 58.100 0.387 0.000 1.252 34 Y CB -1.167 37.452 38.460 0.265 0.000 1.123 34 Y HN 0.781 nan 8.280 nan 0.000 0.524 35 A N 0.992 123.999 122.820 0.312 0.000 2.104 35 A HA -0.248 4.072 4.320 0.001 0.000 0.223 35 A C 2.021 179.694 177.584 0.149 0.000 1.164 35 A CA 2.371 54.523 52.037 0.190 0.000 0.659 35 A CB -1.065 18.003 19.000 0.113 0.000 0.808 35 A HN 0.657 nan 8.150 nan 0.000 0.465 36 I N -5.078 115.544 120.570 0.086 0.000 2.364 36 I HA -0.046 4.125 4.170 0.001 0.000 0.241 36 I C 2.257 178.389 176.117 0.026 0.000 1.082 36 I CA 0.910 62.193 61.300 -0.028 0.000 1.401 36 I CB -0.907 36.944 38.000 -0.247 0.000 1.126 36 I HN 0.170 nan 8.210 nan 0.000 0.429 37 Y N 1.882 122.271 120.300 0.149 0.000 2.139 37 Y HA -0.223 4.327 4.550 -0.001 0.000 0.282 37 Y C 2.642 178.629 175.900 0.144 0.000 1.179 37 Y CA 1.840 60.027 58.100 0.145 0.000 1.161 37 Y CB -1.109 37.462 38.460 0.186 0.000 0.970 37 Y HN 0.032 nan 8.280 nan 0.000 0.511 38 V N -0.544 119.572 119.914 0.336 0.000 2.214 38 V HA -0.372 3.749 4.120 0.001 0.000 0.244 38 V C 1.953 178.152 176.094 0.175 0.000 1.045 38 V CA 2.196 64.631 62.300 0.225 0.000 0.993 38 V CB -1.214 30.737 31.823 0.214 0.000 0.633 38 V HN 0.429 nan 8.190 nan 0.000 0.449 39 Y N 0.938 121.281 120.300 0.071 0.000 2.298 39 Y HA -0.276 4.274 4.550 0.000 0.000 0.287 39 Y C 2.483 178.397 175.900 0.024 0.000 1.164 39 Y CA 1.919 60.041 58.100 0.037 0.000 1.229 39 Y CB -0.280 38.194 38.460 0.024 0.000 0.977 39 Y HN 0.195 nan 8.280 nan 0.000 0.538 40 K N -0.689 119.760 120.400 0.081 0.000 1.978 40 K HA -0.193 4.128 4.320 0.001 0.000 0.214 40 K C 1.902 178.456 176.600 -0.077 0.000 1.049 40 K CA 2.027 58.313 56.287 -0.001 0.000 0.939 40 K CB -0.639 31.894 32.500 0.055 0.000 0.721 40 K HN 0.152 nan 8.250 nan 0.000 0.441 41 V N 1.746 121.650 119.914 -0.016 0.000 2.913 41 V HA -0.188 3.932 4.120 0.001 0.000 0.260 41 V C 1.984 178.015 176.094 -0.105 0.000 1.098 41 V CA 0.874 63.151 62.300 -0.038 0.000 1.121 41 V CB -0.304 31.530 31.823 0.018 0.000 0.714 41 V HN 0.269 nan 8.190 nan 0.000 0.487 42 L N 0.479 121.613 121.223 -0.148 0.000 1.950 42 L HA -0.093 4.247 4.340 0.001 0.000 0.210 42 L C 2.475 179.182 176.870 -0.272 0.000 1.079 42 L CA 1.957 56.674 54.840 -0.204 0.000 0.754 42 L CB -0.977 40.956 42.059 -0.210 0.000 0.889 42 L HN 0.098 nan 8.230 nan 0.000 0.433 43 K N 0.139 120.290 120.400 -0.415 0.000 2.227 43 K HA -0.286 4.034 4.320 0.001 0.000 0.208 43 K C 1.983 178.472 176.600 -0.185 0.000 1.045 43 K CA 2.115 58.216 56.287 -0.310 0.000 0.931 43 K CB -0.665 31.625 32.500 -0.351 0.000 0.721 43 K HN 0.660 nan 8.250 nan 0.000 0.469 44 Q N 0.192 119.888 119.800 -0.172 0.000 2.084 44 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 44 Q C 2.291 178.185 176.000 -0.177 0.000 0.978 44 Q CA 1.888 57.611 55.803 -0.133 0.000 0.844 44 Q CB -0.384 28.292 28.738 -0.103 0.000 0.898 44 Q HN 0.385 nan 8.270 nan 0.000 0.426 45 V N -1.854 117.892 119.914 -0.280 0.000 2.302 45 V HA -0.061 4.059 4.120 0.001 0.000 0.243 45 V C 0.668 176.346 176.094 -0.694 0.000 1.036 45 V CA 1.085 63.059 62.300 -0.543 0.000 1.020 45 V CB -0.286 31.114 31.823 -0.706 0.000 0.657 45 V HN 0.274 nan 8.190 nan 0.000 0.453 46 H N 0.004 119.036 119.070 -0.063 0.000 2.917 46 H HA 0.416 4.973 4.556 0.001 0.000 0.279 46 H C -2.342 172.950 175.328 -0.060 0.000 1.211 46 H CA -2.271 53.747 56.048 -0.051 0.000 1.534 46 H CB 1.328 31.067 29.762 -0.038 0.000 1.581 46 H HN 0.190 nan 8.280 nan 0.000 0.510 47 P HA -0.180 nan 4.420 nan 0.000 0.216 47 P C 0.802 178.112 177.300 0.016 0.000 1.154 47 P CA 1.518 64.618 63.100 0.000 0.000 0.865 47 P CB 0.534 32.240 31.700 0.011 0.000 0.789 48 D N -2.933 117.490 120.400 0.038 0.000 2.369 48 D HA 0.048 4.688 4.640 0.001 0.000 0.211 48 D C 0.038 176.366 176.300 0.046 0.000 1.077 48 D CA 0.581 54.603 54.000 0.038 0.000 0.842 48 D CB -0.009 40.807 40.800 0.026 0.000 0.947 48 D HN 0.148 nan 8.370 nan 0.000 0.509 49 T N 0.955 115.546 114.554 0.061 0.000 2.738 49 T HA 0.474 4.825 4.350 0.001 0.000 0.298 49 T C 0.907 175.655 174.700 0.080 0.000 0.962 49 T CA -0.642 61.496 62.100 0.063 0.000 0.972 49 T CB 1.760 70.670 68.868 0.070 0.000 0.928 49 T HN -0.023 nan 8.240 nan 0.000 0.474 50 G N 2.033 110.882 108.800 0.082 0.000 2.447 50 G HA2 0.558 4.519 3.960 0.001 0.000 0.269 50 G HA3 0.558 4.519 3.960 0.001 0.000 0.269 50 G C -0.358 174.614 174.900 0.119 0.000 1.455 50 G CA -0.403 44.766 45.100 0.116 0.000 1.061 50 G HN 0.836 nan 8.290 nan 0.000 0.545 51 I N -1.312 119.324 120.570 0.110 0.000 2.763 51 I HA 0.246 4.417 4.170 0.001 0.000 0.279 51 I C -0.068 176.088 176.117 0.065 0.000 1.495 51 I CA -0.507 60.851 61.300 0.096 0.000 1.125 51 I CB 1.141 39.229 38.000 0.147 0.000 1.467 51 I HN 0.662 nan 8.210 nan 0.000 0.423 52 S N 4.175 119.901 115.700 0.043 0.000 2.563 52 S HA 0.069 4.540 4.470 0.001 0.000 0.284 52 S C 1.552 176.171 174.600 0.031 0.000 1.331 52 S CA 0.663 58.881 58.200 0.029 0.000 1.047 52 S CB 1.207 64.420 63.200 0.022 0.000 0.859 52 S HN 1.025 nan 8.310 nan 0.000 0.514 53 S N 4.833 120.546 115.700 0.021 0.000 2.389 53 S HA -0.241 4.229 4.470 0.001 0.000 0.229 53 S C 1.794 176.410 174.600 0.027 0.000 1.048 53 S CA 1.632 59.845 58.200 0.022 0.000 1.117 53 S CB -0.801 62.408 63.200 0.014 0.000 1.020 53 S HN 0.830 nan 8.310 nan 0.000 0.430 54 K N 2.018 122.431 120.400 0.021 0.000 2.107 54 K HA -0.134 4.187 4.320 0.001 0.000 0.211 54 K C 2.516 179.128 176.600 0.019 0.000 1.049 54 K CA 1.642 57.940 56.287 0.019 0.000 0.927 54 K CB -1.127 31.381 32.500 0.013 0.000 0.714 54 K HN 0.644 nan 8.250 nan 0.000 0.452 55 A N 0.973 123.806 122.820 0.022 0.000 1.878 55 A HA -0.077 4.244 4.320 0.001 0.000 0.213 55 A C 2.265 179.866 177.584 0.029 0.000 1.192 55 A CA 1.246 53.295 52.037 0.020 0.000 0.619 55 A CB -0.350 18.665 19.000 0.024 0.000 0.837 55 A HN 0.259 nan 8.150 nan 0.000 0.446 56 M N -0.079 119.548 119.600 0.045 0.000 2.067 56 M HA -0.080 4.400 4.480 0.001 0.000 0.260 56 M C 2.013 178.347 176.300 0.056 0.000 1.069 56 M CA 2.170 57.507 55.300 0.061 0.000 1.117 56 M CB -0.391 32.253 32.600 0.073 0.000 1.334 56 M HN 0.281 nan 8.290 nan 0.000 0.407 57 S N -0.024 115.704 115.700 0.047 0.000 2.711 57 S HA -0.004 4.467 4.470 0.001 0.000 0.237 57 S C 1.258 175.885 174.600 0.045 0.000 0.971 57 S CA 0.507 58.736 58.200 0.047 0.000 0.964 57 S CB -0.774 62.449 63.200 0.038 0.000 0.775 57 S HN 0.482 nan 8.310 nan 0.000 0.540 58 I N 0.128 120.722 120.570 0.041 0.000 3.196 58 I HA 0.085 4.256 4.170 0.001 0.000 0.248 58 I C 2.197 178.354 176.117 0.066 0.000 1.105 58 I CA 0.395 61.718 61.300 0.039 0.000 1.482 58 I CB -1.490 36.514 38.000 0.007 0.000 1.400 58 I HN 0.272 nan 8.210 nan 0.000 0.464 59 M N 1.276 120.908 119.600 0.053 0.000 2.152 59 M HA -0.315 4.166 4.480 0.001 0.000 0.251 59 M C 1.963 178.328 176.300 0.107 0.000 1.080 59 M CA 1.949 57.304 55.300 0.092 0.000 1.079 59 M CB -2.060 30.581 32.600 0.068 0.000 1.317 59 M HN 0.343 nan 8.290 nan 0.000 0.404 60 N N 0.073 118.814 118.700 0.069 0.000 2.120 60 N HA -0.084 4.657 4.740 0.001 0.000 0.188 60 N C 1.485 176.988 175.510 -0.012 0.000 1.024 60 N CA 1.698 54.760 53.050 0.020 0.000 0.852 60 N CB -0.079 38.460 38.487 0.086 0.000 1.003 60 N HN 0.259 nan 8.380 nan 0.000 0.424 61 S N -0.534 115.196 115.700 0.049 0.000 2.507 61 S HA -0.045 4.425 4.470 0.001 0.000 0.235 61 S C 1.274 175.931 174.600 0.094 0.000 0.988 61 S CA 0.184 58.416 58.200 0.053 0.000 0.944 61 S CB -0.375 62.865 63.200 0.066 0.000 0.762 61 S HN 0.351 nan 8.310 nan 0.000 0.526 62 F N 2.915 122.826 119.950 -0.064 0.000 2.060 62 F HA -0.135 4.393 4.527 0.001 0.000 0.295 62 F C 2.158 177.907 175.800 -0.085 0.000 1.120 62 F CA 1.072 59.036 58.000 -0.060 0.000 1.205 62 F CB -1.091 37.878 39.000 -0.052 0.000 0.986 62 F HN 0.040 nan 8.300 nan 0.000 0.470 63 V N 1.222 121.004 119.914 -0.220 0.000 2.220 63 V HA -0.452 3.669 4.120 0.001 0.000 0.250 63 V C 2.248 178.219 176.094 -0.206 0.000 1.053 63 V CA 2.281 64.369 62.300 -0.353 0.000 1.019 63 V CB -1.671 29.715 31.823 -0.728 0.000 0.646 63 V HN 0.371 nan 8.190 nan 0.000 0.455 64 N N 0.745 119.351 118.700 -0.156 0.000 2.122 64 N HA -0.309 4.431 4.740 0.001 0.000 0.199 64 N C 1.659 177.146 175.510 -0.037 0.000 1.007 64 N CA 2.458 55.484 53.050 -0.040 0.000 0.892 64 N CB -0.867 37.612 38.487 -0.013 0.000 1.050 64 N HN 0.820 nan 8.380 nan 0.000 0.468 65 D N 0.036 120.399 120.400 -0.062 0.000 2.097 65 D HA -0.060 4.581 4.640 0.001 0.000 0.195 65 D C 1.888 178.144 176.300 -0.073 0.000 0.989 65 D CA 0.891 54.857 54.000 -0.056 0.000 0.827 65 D CB 0.186 40.961 40.800 -0.042 0.000 0.966 65 D HN 0.035 nan 8.370 nan 0.000 0.456 66 V N 0.119 119.943 119.914 -0.150 0.000 2.379 66 V HA -0.074 4.046 4.120 0.001 0.000 0.243 66 V C 1.927 178.021 176.094 -0.000 0.000 1.035 66 V CA 1.197 63.400 62.300 -0.160 0.000 1.035 66 V CB -0.730 30.873 31.823 -0.366 0.000 0.673 66 V HN 0.317 nan 8.190 nan 0.000 0.457 67 F N 1.583 121.436 119.950 -0.161 0.000 2.041 67 F HA -0.391 4.136 4.527 0.000 0.000 0.296 67 F C 2.627 178.381 175.800 -0.076 0.000 1.147 67 F CA 2.461 60.402 58.000 -0.099 0.000 1.214 67 F CB -0.147 38.816 39.000 -0.061 0.000 0.947 67 F HN 0.183 nan 8.300 nan 0.000 0.511 68 E N -0.020 120.301 120.200 0.202 0.000 2.147 68 E HA -0.300 4.051 4.350 0.001 0.000 0.199 68 E C 2.114 178.742 176.600 0.046 0.000 1.005 68 E CA 1.602 58.003 56.400 0.002 0.000 0.810 68 E CB -0.316 29.316 29.700 -0.113 0.000 0.736 68 E HN 0.496 nan 8.360 nan 0.000 0.460 69 R N 0.121 120.643 120.500 0.037 0.000 2.127 69 R HA -0.116 4.225 4.340 0.001 0.000 0.238 69 R C 2.243 178.559 176.300 0.027 0.000 1.134 69 R CA 1.045 57.154 56.100 0.015 0.000 0.975 69 R CB -0.145 30.149 30.300 -0.009 0.000 0.865 69 R HN 0.257 nan 8.270 nan 0.000 0.447 70 I N -0.316 120.289 120.570 0.058 0.000 2.368 70 I HA -0.120 4.050 4.170 0.001 0.000 0.238 70 I C 2.533 178.684 176.117 0.057 0.000 1.076 70 I CA 0.719 62.038 61.300 0.033 0.000 1.397 70 I CB -0.488 37.503 38.000 -0.015 0.000 1.141 70 I HN 0.102 nan 8.210 nan 0.000 0.430 71 A N 1.278 124.194 122.820 0.160 0.000 1.929 71 A HA -0.281 4.040 4.320 0.001 0.000 0.221 71 A C 2.284 179.895 177.584 0.045 0.000 1.211 71 A CA 2.506 54.637 52.037 0.157 0.000 0.657 71 A CB -1.745 17.445 19.000 0.316 0.000 0.827 71 A HN 0.529 nan 8.150 nan 0.000 0.462 72 G N -0.994 107.824 108.800 0.030 0.000 2.701 72 G HA2 -0.270 3.690 3.960 0.001 0.000 0.215 72 G HA3 -0.270 3.690 3.960 0.001 0.000 0.215 72 G C 1.313 176.193 174.900 -0.033 0.000 1.297 72 G CA 0.897 45.990 45.100 -0.012 0.000 0.807 72 G HN 0.480 nan 8.290 nan 0.000 0.608 73 E N 0.777 120.968 120.200 -0.015 0.000 2.208 73 E HA -0.230 4.121 4.350 0.001 0.000 0.202 73 E C 2.814 179.393 176.600 -0.035 0.000 1.014 73 E CA 1.180 57.573 56.400 -0.012 0.000 0.819 73 E CB -0.406 29.299 29.700 0.009 0.000 0.735 73 E HN 0.358 nan 8.360 nan 0.000 0.469 74 A N 0.628 123.423 122.820 -0.043 0.000 1.841 74 A HA -0.165 4.156 4.320 0.001 0.000 0.214 74 A C 2.358 179.862 177.584 -0.133 0.000 1.195 74 A CA 1.901 53.901 52.037 -0.063 0.000 0.611 74 A CB -0.863 18.110 19.000 -0.044 0.000 0.835 74 A HN 0.292 nan 8.150 nan 0.000 0.443 75 S N -0.700 114.910 115.700 -0.150 0.000 2.413 75 S HA -0.285 4.185 4.470 0.001 0.000 0.237 75 S C 2.153 176.494 174.600 -0.433 0.000 1.044 75 S CA 2.060 60.102 58.200 -0.263 0.000 1.024 75 S CB -0.405 62.692 63.200 -0.172 0.000 0.829 75 S HN 0.571 nan 8.310 nan 0.000 0.475 76 R N -0.113 120.188 120.500 -0.332 0.000 2.073 76 R HA 0.152 4.492 4.340 0.001 0.000 0.229 76 R C 2.385 178.260 176.300 -0.708 0.000 1.120 76 R CA 1.401 57.199 56.100 -0.504 0.000 0.967 76 R CB -0.307 29.803 30.300 -0.317 0.000 0.862 76 R HN 0.440 nan 8.270 nan 0.000 0.436 77 L N 0.028 121.072 121.223 -0.298 0.000 2.046 77 L HA -0.175 4.165 4.340 0.001 0.000 0.208 77 L C 2.596 179.413 176.870 -0.089 0.000 1.077 77 L CA 1.267 56.077 54.840 -0.050 0.000 0.747 77 L CB -0.638 41.435 42.059 0.024 0.000 0.896 77 L HN 0.306 nan 8.230 nan 0.000 0.432 78 A N -0.055 122.640 122.820 -0.209 0.000 1.859 78 A HA -0.288 4.033 4.320 0.001 0.000 0.218 78 A C 2.013 179.561 177.584 -0.060 0.000 1.209 78 A CA 2.139 54.069 52.037 -0.178 0.000 0.639 78 A CB -1.016 17.774 19.000 -0.350 0.000 0.835 78 A HN 0.493 nan 8.150 nan 0.000 0.450 79 H N -2.127 116.863 119.070 -0.132 0.000 2.559 79 H HA 0.020 4.576 4.556 0.001 0.000 0.273 79 H C 1.391 176.702 175.328 -0.028 0.000 1.000 79 H CA 0.665 56.650 56.048 -0.106 0.000 1.195 79 H CB -0.507 29.165 29.762 -0.150 0.000 1.368 79 H HN 0.794 nan 8.280 nan 0.000 0.592 80 Y N 0.441 120.791 120.300 0.084 0.000 2.475 80 Y HA -0.006 4.545 4.550 0.001 0.000 0.289 80 Y C 0.946 176.869 175.900 0.039 0.000 1.121 80 Y CA 0.023 58.153 58.100 0.049 0.000 1.257 80 Y CB 0.504 38.977 38.460 0.022 0.000 1.026 80 Y HN 0.154 nan 8.280 nan 0.000 0.555 81 N N -0.121 118.691 118.700 0.185 0.000 2.238 81 N HA 0.070 4.810 4.740 0.001 0.000 0.235 81 N C -0.352 175.213 175.510 0.091 0.000 1.209 81 N CA 0.058 53.176 53.050 0.114 0.000 0.879 81 N CB 0.585 39.123 38.487 0.086 0.000 1.136 81 N HN -0.002 nan 8.380 nan 0.000 0.517 82 K N 0.516 120.984 120.400 0.113 0.000 3.035 82 K HA -0.222 4.099 4.320 0.001 0.000 0.262 82 K C -0.434 176.219 176.600 0.088 0.000 1.024 82 K CA 0.692 57.039 56.287 0.100 0.000 0.748 82 K CB -1.218 31.320 32.500 0.063 0.000 1.247 82 K HN 0.239 nan 8.250 nan 0.000 0.482 83 R N 0.046 120.600 120.500 0.089 0.000 2.457 83 R HA 0.269 4.609 4.340 0.001 0.000 0.284 83 R C 1.255 177.599 176.300 0.074 0.000 1.024 83 R CA 0.213 56.348 56.100 0.059 0.000 1.025 83 R CB 1.434 31.752 30.300 0.030 0.000 1.063 83 R HN 0.319 nan 8.270 nan 0.000 0.493 84 S N -0.444 115.289 115.700 0.055 0.000 2.517 84 S HA 0.062 4.532 4.470 0.001 0.000 0.214 84 S C 0.365 174.983 174.600 0.031 0.000 0.991 84 S CA -0.071 58.165 58.200 0.061 0.000 0.906 84 S CB 0.425 63.653 63.200 0.047 0.000 0.789 84 S HN 0.530 nan 8.310 nan 0.000 0.513 85 T N 2.131 116.693 114.554 0.012 0.000 2.887 85 T HA 0.601 4.951 4.350 0.001 0.000 0.288 85 T C -0.646 174.043 174.700 -0.018 0.000 1.021 85 T CA -0.602 61.498 62.100 -0.000 0.000 1.000 85 T CB 1.655 70.527 68.868 0.006 0.000 1.034 85 T HN 0.191 nan 8.240 nan 0.000 0.467 86 I N 3.471 124.026 120.570 -0.024 0.000 2.307 86 I HA 0.247 4.418 4.170 0.001 0.000 0.289 86 I C 1.153 177.256 176.117 -0.024 0.000 1.021 86 I CA -0.610 60.670 61.300 -0.033 0.000 1.224 86 I CB 0.981 38.956 38.000 -0.041 0.000 1.376 86 I HN 0.747 nan 8.210 nan 0.000 0.470 87 T N 1.026 115.569 114.554 -0.020 0.000 2.816 87 T HA 0.113 4.463 4.350 0.001 0.000 0.282 87 T C 1.277 175.961 174.700 -0.027 0.000 0.993 87 T CA -0.587 61.503 62.100 -0.016 0.000 0.994 87 T CB 1.241 70.105 68.868 -0.007 0.000 1.025 87 T HN 0.617 nan 8.240 nan 0.000 0.529 88 S N -0.392 115.291 115.700 -0.028 0.000 2.537 88 S HA -0.101 4.369 4.470 0.001 0.000 0.240 88 S C 1.828 176.412 174.600 -0.027 0.000 0.981 88 S CA 0.343 58.520 58.200 -0.038 0.000 0.948 88 S CB -0.546 62.630 63.200 -0.040 0.000 0.759 88 S HN 0.773 nan 8.310 nan 0.000 0.531 89 R N 1.183 121.673 120.500 -0.017 0.000 2.093 89 R HA 0.008 4.349 4.340 0.001 0.000 0.224 89 R C 2.022 178.315 176.300 -0.012 0.000 1.101 89 R CA 1.191 57.284 56.100 -0.011 0.000 0.979 89 R CB -0.100 30.198 30.300 -0.004 0.000 0.877 89 R HN 0.366 nan 8.270 nan 0.000 0.441 90 E N 0.493 120.683 120.200 -0.016 0.000 2.028 90 E HA -0.155 4.196 4.350 0.001 0.000 0.191 90 E C 1.865 178.452 176.600 -0.022 0.000 0.988 90 E CA 1.333 57.723 56.400 -0.016 0.000 0.799 90 E CB -0.066 29.618 29.700 -0.026 0.000 0.755 90 E HN 0.215 nan 8.360 nan 0.000 0.447 91 I N 1.165 121.714 120.570 -0.035 0.000 2.145 91 I HA -0.363 3.808 4.170 0.001 0.000 0.244 91 I C 2.475 178.570 176.117 -0.037 0.000 1.075 91 I CA 1.657 62.930 61.300 -0.045 0.000 1.332 91 I CB -1.426 36.534 38.000 -0.066 0.000 1.033 91 I HN 0.303 nan 8.210 nan 0.000 0.410 92 Q N 0.686 120.468 119.800 -0.031 0.000 1.985 92 Q HA -0.229 4.112 4.340 0.001 0.000 0.207 92 Q C 2.216 178.205 176.000 -0.017 0.000 0.996 92 Q CA 3.223 59.011 55.803 -0.024 0.000 0.851 92 Q CB -0.094 28.633 28.738 -0.019 0.000 0.921 92 Q HN 0.498 nan 8.270 nan 0.000 0.418 93 T N 0.969 115.517 114.554 -0.010 0.000 2.665 93 T HA -0.255 4.096 4.350 0.001 0.000 0.268 93 T C 1.772 176.472 174.700 0.000 0.000 1.035 93 T CA 1.501 63.601 62.100 -0.001 0.000 1.151 93 T CB -0.649 68.224 68.868 0.009 0.000 0.862 93 T HN 0.528 nan 8.240 nan 0.000 0.438 94 A N 1.044 123.861 122.820 -0.005 0.000 1.859 94 A HA -0.114 4.206 4.320 0.001 0.000 0.217 94 A C 2.639 180.216 177.584 -0.010 0.000 1.198 94 A CA 1.901 53.935 52.037 -0.005 0.000 0.629 94 A CB -1.258 17.733 19.000 -0.016 0.000 0.830 94 A HN 0.341 nan 8.150 nan 0.000 0.446 95 V N 0.128 120.029 119.914 -0.021 0.000 2.332 95 V HA -0.297 3.824 4.120 0.001 0.000 0.248 95 V C 2.668 178.753 176.094 -0.016 0.000 1.055 95 V CA 2.343 64.629 62.300 -0.024 0.000 1.038 95 V CB -0.839 30.965 31.823 -0.031 0.000 0.651 95 V HN 0.515 nan 8.190 nan 0.000 0.450 96 R N -0.837 119.655 120.500 -0.014 0.000 2.152 96 R HA -0.110 4.231 4.340 0.001 0.000 0.232 96 R C 2.160 178.455 176.300 -0.007 0.000 1.117 96 R CA 1.272 57.364 56.100 -0.012 0.000 0.981 96 R CB -0.281 30.012 30.300 -0.012 0.000 0.870 96 R HN 0.440 nan 8.270 nan 0.000 0.451 97 L N -0.403 120.819 121.223 -0.001 0.000 2.130 97 L HA -0.098 4.242 4.340 0.001 0.000 0.200 97 L C 2.192 179.064 176.870 0.004 0.000 1.075 97 L CA 0.392 55.235 54.840 0.004 0.000 0.768 97 L CB -0.364 41.704 42.059 0.014 0.000 0.933 97 L HN 0.119 nan 8.230 nan 0.000 0.451 98 L N 0.125 121.349 121.223 0.002 0.000 1.950 98 L HA -0.065 4.276 4.340 0.001 0.000 0.210 98 L C 0.858 177.728 176.870 0.002 0.000 1.079 98 L CA 1.422 56.262 54.840 0.001 0.000 0.754 98 L CB -0.443 41.612 42.059 -0.006 0.000 0.889 98 L HN -0.071 nan 8.230 nan 0.000 0.433 99 L N 2.247 123.468 121.223 -0.003 0.000 2.559 99 L HA 0.136 4.476 4.340 0.001 0.000 0.274 99 L C -1.977 174.896 176.870 0.006 0.000 1.205 99 L CA -1.281 53.561 54.840 0.004 0.000 0.907 99 L CB -0.507 41.553 42.059 0.001 0.000 1.153 99 L HN 0.270 nan 8.230 nan 0.000 0.490 100 P HA 0.280 nan 4.420 nan 0.000 0.284 100 P C 0.415 177.718 177.300 0.005 0.000 1.287 100 P CA -0.076 63.030 63.100 0.010 0.000 0.824 100 P CB 1.038 32.749 31.700 0.017 0.000 1.180 101 G N 1.023 109.821 108.800 -0.003 0.000 2.561 101 G HA2 -0.339 3.621 3.960 0.001 0.000 0.451 101 G HA3 -0.339 3.621 3.960 0.001 0.000 0.451 101 G C 1.088 175.968 174.900 -0.034 0.000 1.381 101 G CA 0.580 45.673 45.100 -0.013 0.000 0.942 101 G HN 0.586 nan 8.290 nan 0.000 0.518 102 E N -0.199 119.981 120.200 -0.034 0.000 2.219 102 E HA -0.095 4.255 4.350 0.001 0.000 0.198 102 E C 2.768 179.333 176.600 -0.058 0.000 0.998 102 E CA 0.986 57.328 56.400 -0.097 0.000 0.818 102 E CB -0.201 29.508 29.700 0.016 0.000 0.741 102 E HN 0.495 nan 8.360 nan 0.000 0.477 103 L N -0.118 121.138 121.223 0.055 0.000 2.191 103 L HA -0.186 4.154 4.340 0.001 0.000 0.212 103 L C 2.387 179.286 176.870 0.048 0.000 1.103 103 L CA 0.952 55.855 54.840 0.105 0.000 0.769 103 L CB -0.397 41.713 42.059 0.086 0.000 0.908 103 L HN 0.082 nan 8.230 nan 0.000 0.438 104 A N -0.135 122.677 122.820 -0.012 0.000 1.855 104 A HA -0.133 4.187 4.320 0.001 0.000 0.213 104 A C 2.273 179.821 177.584 -0.060 0.000 1.195 104 A CA 0.920 52.941 52.037 -0.027 0.000 0.610 104 A CB -0.191 18.790 19.000 -0.031 0.000 0.837 104 A HN 0.202 nan 8.150 nan 0.000 0.444 105 K N -0.533 119.780 120.400 -0.144 0.000 1.980 105 K HA -0.232 4.089 4.320 0.001 0.000 0.223 105 K C 1.960 178.473 176.600 -0.144 0.000 1.052 105 K CA 1.873 58.040 56.287 -0.199 0.000 0.974 105 K CB -0.823 31.466 32.500 -0.352 0.000 0.734 105 K HN 0.622 nan 8.250 nan 0.000 0.447 106 H N 0.468 119.537 119.070 -0.001 0.000 2.255 106 H HA -0.215 4.341 4.556 0.001 0.000 0.290 106 H C 2.244 177.569 175.328 -0.006 0.000 1.087 106 H CA 1.845 57.892 56.048 -0.001 0.000 1.213 106 H CB -1.005 28.759 29.762 0.002 0.000 1.349 106 H HN 0.410 nan 8.280 nan 0.000 0.487 107 A N 1.159 124.052 122.820 0.122 0.000 1.881 107 A HA -0.237 4.084 4.320 0.001 0.000 0.219 107 A C 3.000 180.594 177.584 0.017 0.000 1.215 107 A CA 2.833 54.899 52.037 0.049 0.000 0.648 107 A CB -1.278 17.737 19.000 0.026 0.000 0.832 107 A HN 0.243 nan 8.150 nan 0.000 0.455 108 V N -0.108 119.807 119.914 0.002 0.000 2.233 108 V HA -0.322 3.799 4.120 0.001 0.000 0.252 108 V C 2.954 179.047 176.094 -0.001 0.000 1.063 108 V CA 2.860 65.154 62.300 -0.010 0.000 1.032 108 V CB -1.039 30.772 31.823 -0.020 0.000 0.645 108 V HN 0.827 nan 8.190 nan 0.000 0.446 109 S N -1.090 114.616 115.700 0.010 0.000 2.356 109 S HA -0.261 4.210 4.470 0.001 0.000 0.223 109 S C 2.061 176.673 174.600 0.020 0.000 1.032 109 S CA 1.832 60.043 58.200 0.018 0.000 1.005 109 S CB -0.452 62.767 63.200 0.033 0.000 0.867 109 S HN 0.615 nan 8.310 nan 0.000 0.449 110 E N 0.649 120.867 120.200 0.031 0.000 2.118 110 E HA -0.096 4.255 4.350 0.001 0.000 0.195 110 E C 2.080 178.680 176.600 0.000 0.000 0.992 110 E CA 1.165 57.577 56.400 0.020 0.000 0.804 110 E CB -0.955 28.761 29.700 0.026 0.000 0.741 110 E HN 0.667 nan 8.360 nan 0.000 0.458 111 G N 0.381 109.177 108.800 -0.008 0.000 2.434 111 G HA2 -0.260 3.701 3.960 0.001 0.000 0.214 111 G HA3 -0.260 3.701 3.960 0.001 0.000 0.214 111 G C 1.668 176.555 174.900 -0.021 0.000 1.202 111 G CA 1.734 46.818 45.100 -0.027 0.000 0.788 111 G HN 0.285 nan 8.290 nan 0.000 0.539 112 T N 0.869 115.417 114.554 -0.010 0.000 2.635 112 T HA -0.194 4.156 4.350 0.001 0.000 0.267 112 T C 2.151 176.856 174.700 0.008 0.000 1.040 112 T CA 1.662 63.762 62.100 -0.000 0.000 1.156 112 T CB -0.322 68.548 68.868 0.003 0.000 0.863 112 T HN 0.358 nan 8.240 nan 0.000 0.430 113 K N 1.162 121.569 120.400 0.010 0.000 2.071 113 K HA -0.237 4.083 4.320 0.001 0.000 0.217 113 K C 2.440 179.052 176.600 0.021 0.000 1.054 113 K CA 1.808 58.105 56.287 0.015 0.000 0.937 113 K CB -0.429 32.079 32.500 0.014 0.000 0.719 113 K HN 0.377 nan 8.250 nan 0.000 0.454 114 A N -0.066 122.762 122.820 0.013 0.000 2.016 114 A HA -0.017 4.304 4.320 0.001 0.000 0.217 114 A C 2.166 179.773 177.584 0.038 0.000 1.162 114 A CA 0.938 52.987 52.037 0.020 0.000 0.662 114 A CB -0.207 18.791 19.000 -0.003 0.000 0.812 114 A HN 0.183 nan 8.150 nan 0.000 0.450 115 V N -0.052 119.872 119.914 0.018 0.000 2.295 115 V HA -0.245 3.876 4.120 0.001 0.000 0.246 115 V C 2.795 178.950 176.094 0.102 0.000 1.049 115 V CA 2.644 64.968 62.300 0.039 0.000 1.024 115 V CB -0.995 30.833 31.823 0.007 0.000 0.648 115 V HN 0.616 nan 8.190 nan 0.000 0.447 116 T N -0.858 113.734 114.554 0.064 0.000 2.746 116 T HA -0.257 4.094 4.350 0.001 0.000 0.267 116 T C 1.927 176.668 174.700 0.067 0.000 1.039 116 T CA 1.682 63.817 62.100 0.058 0.000 1.142 116 T CB -0.242 68.647 68.868 0.034 0.000 0.866 116 T HN 0.385 nan 8.240 nan 0.000 0.444 117 K N -0.459 119.985 120.400 0.073 0.000 2.280 117 K HA -0.106 4.214 4.320 0.001 0.000 0.202 117 K C 1.962 178.628 176.600 0.111 0.000 1.047 117 K CA 0.892 57.222 56.287 0.072 0.000 0.942 117 K CB -0.116 32.423 32.500 0.065 0.000 0.739 117 K HN 0.415 nan 8.250 nan 0.000 0.457 118 Y N 0.654 120.951 120.300 -0.005 0.000 2.231 118 Y HA -0.154 4.396 4.550 0.001 0.000 0.294 118 Y C 2.498 178.394 175.900 -0.005 0.000 1.120 118 Y CA 1.903 59.999 58.100 -0.006 0.000 1.141 118 Y CB -0.469 37.985 38.460 -0.010 0.000 1.022 118 Y HN 0.170 nan 8.280 nan 0.000 0.523 119 T N -1.951 112.669 114.554 0.110 0.000 2.803 119 T HA -0.157 4.193 4.350 0.001 0.000 0.269 119 T C 1.393 176.073 174.700 -0.034 0.000 1.052 119 T CA 1.217 63.331 62.100 0.023 0.000 1.136 119 T CB -0.922 67.980 68.868 0.057 0.000 0.864 119 T HN 0.331 nan 8.240 nan 0.000 0.467 120 S N 0.860 116.549 115.700 -0.019 0.000 2.738 120 S HA 0.749 5.219 4.470 0.001 0.000 0.227 120 S C -0.036 174.539 174.600 -0.043 0.000 1.311 120 S CA -0.562 57.623 58.200 -0.026 0.000 1.249 120 S CB -0.272 62.925 63.200 -0.007 0.000 1.030 120 S HN 0.818 nan 8.310 nan 0.000 0.512 121 A N 1.446 124.214 122.820 -0.086 0.000 2.454 121 A HA 0.851 5.171 4.320 0.001 0.000 0.302 121 A C -0.082 177.438 177.584 -0.107 0.000 1.079 121 A CA -0.835 51.147 52.037 -0.092 0.000 0.731 121 A CB 0.927 19.862 19.000 -0.109 0.000 1.299 121 A HN 0.528 nan 8.150 nan 0.000 0.413 122 K N 0.000 120.354 120.400 -0.077 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 122 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543