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 2ahy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGDGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 L N 0.911 122.182 121.223 0.080 0.000 2.093 2 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 2 L C 2.401 179.318 176.870 0.079 0.000 1.085 2 L CA 2.586 57.468 54.840 0.071 0.000 0.755 2 L CB 0.101 42.185 42.059 0.042 0.000 0.904 2 L HN 1.024 nan 8.230 nan 0.000 0.435 3 S N -0.144 115.606 115.700 0.084 0.000 2.359 3 S HA -0.251 4.218 4.470 -0.000 0.000 0.224 3 S C 1.659 176.315 174.600 0.093 0.000 1.035 3 S CA 1.756 60.000 58.200 0.073 0.000 1.018 3 S CB -0.509 62.736 63.200 0.074 0.000 0.876 3 S HN 0.474 nan 8.310 nan 0.000 0.448 4 F N 2.180 122.130 119.950 -0.000 0.000 2.069 4 F HA -0.123 4.403 4.527 -0.000 0.000 0.298 4 F C 1.949 177.749 175.800 0.000 0.000 1.113 4 F CA 1.372 59.373 58.000 0.000 0.000 1.214 4 F CB -0.518 38.483 39.000 0.000 0.000 0.978 4 F HN 0.096 nan 8.300 nan 0.000 0.474 5 L N -0.259 121.021 121.223 0.095 0.000 2.012 5 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 5 L C 2.560 179.380 176.870 -0.084 0.000 1.073 5 L CA 1.491 56.324 54.840 -0.012 0.000 0.748 5 L CB -0.856 41.245 42.059 0.070 0.000 0.891 5 L HN 0.248 nan 8.230 nan 0.000 0.431 6 L N -0.920 120.278 121.223 -0.041 0.000 2.012 6 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 6 L C 2.611 179.431 176.870 -0.084 0.000 1.073 6 L CA 1.729 56.541 54.840 -0.046 0.000 0.748 6 L CB -0.909 41.138 42.059 -0.019 0.000 0.891 6 L HN 0.302 nan 8.230 nan 0.000 0.431 7 T N 0.111 114.595 114.554 -0.118 0.000 2.746 7 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 7 T C 1.794 176.377 174.700 -0.196 0.000 1.039 7 T CA 1.386 63.400 62.100 -0.143 0.000 1.142 7 T CB -0.258 68.520 68.868 -0.151 0.000 0.866 7 T HN 0.128 nan 8.240 nan 0.000 0.444 8 L N 1.393 122.428 121.223 -0.313 0.000 1.994 8 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 8 L C 2.209 178.985 176.870 -0.155 0.000 1.071 8 L CA 1.844 56.506 54.840 -0.296 0.000 0.745 8 L CB -0.585 41.228 42.059 -0.411 0.000 0.892 8 L HN 0.076 nan 8.230 nan 0.000 0.431 9 K N -0.773 119.554 120.400 -0.122 0.000 2.063 9 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 9 K C 2.319 178.883 176.600 -0.060 0.000 1.048 9 K CA 1.764 58.008 56.287 -0.071 0.000 0.928 9 K CB -0.287 32.182 32.500 -0.052 0.000 0.713 9 K HN 0.342 nan 8.250 nan 0.000 0.442 10 R N 1.001 121.461 120.500 -0.066 0.000 2.073 10 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 10 R C 2.315 178.584 176.300 -0.052 0.000 1.134 10 R CA 1.574 57.643 56.100 -0.052 0.000 0.952 10 R CB -0.128 30.141 30.300 -0.052 0.000 0.850 10 R HN 0.134 nan 8.270 nan 0.000 0.433 11 M N 0.287 119.847 119.600 -0.067 0.000 2.080 11 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 11 M C 2.113 178.389 176.300 -0.040 0.000 1.068 11 M CA 1.392 56.657 55.300 -0.058 0.000 1.109 11 M CB -0.262 32.292 32.600 -0.076 0.000 1.342 11 M HN 0.140 nan 8.290 nan 0.000 0.405 12 L N -0.027 121.173 121.223 -0.040 0.000 2.131 12 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 12 L C 2.483 179.352 176.870 -0.001 0.000 1.092 12 L CA 1.780 56.612 54.840 -0.013 0.000 0.759 12 L CB -0.769 41.276 42.059 -0.024 0.000 0.903 12 L HN 0.211 nan 8.230 nan 0.000 0.435 13 R N -1.157 119.333 120.500 -0.018 0.000 2.075 13 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 13 R C 2.225 178.517 176.300 -0.015 0.000 1.126 13 R CA 1.199 57.290 56.100 -0.014 0.000 0.963 13 R CB -0.489 29.798 30.300 -0.021 0.000 0.858 13 R HN 0.363 nan 8.270 nan 0.000 0.435 14 A N 0.395 123.198 122.820 -0.028 0.000 1.969 14 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 14 A C 2.367 179.913 177.584 -0.065 0.000 1.169 14 A CA 1.338 53.348 52.037 -0.045 0.000 0.635 14 A CB -0.833 18.138 19.000 -0.049 0.000 0.810 14 A HN 0.498 nan 8.150 nan 0.000 0.445 15 C N -0.505 118.773 119.300 -0.037 0.000 2.453 15 C HA 0.031 4.491 4.460 -0.000 0.000 0.277 15 C C 2.594 177.603 174.990 0.032 0.000 1.262 15 C CA 1.049 60.040 59.018 -0.046 0.000 1.718 15 C CB -1.432 26.350 27.740 0.069 0.000 2.031 15 C HN 0.602 nan 8.230 nan 0.000 0.480 16 L N 0.148 121.457 121.223 0.142 0.000 2.191 16 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 16 L C 2.790 179.713 176.870 0.088 0.000 1.103 16 L CA 1.169 56.136 54.840 0.212 0.000 0.769 16 L CB -0.779 41.330 42.059 0.082 0.000 0.908 16 L HN 0.330 nan 8.230 nan 0.000 0.438 17 R N 0.014 120.508 120.500 -0.009 0.000 2.285 17 R HA -0.051 4.288 4.340 -0.000 0.000 0.213 17 R C 2.247 178.478 176.300 -0.115 0.000 1.068 17 R CA 0.886 56.960 56.100 -0.042 0.000 1.004 17 R CB -0.128 30.144 30.300 -0.046 0.000 0.873 17 R HN 0.359 nan 8.270 nan 0.000 0.467 18 A N 0.158 122.820 122.820 -0.262 0.000 1.935 18 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 18 A C 1.351 178.549 177.584 -0.644 0.000 1.178 18 A CA 0.245 51.944 52.037 -0.564 0.000 0.640 18 A CB -0.392 18.008 19.000 -0.999 0.000 0.825 18 A HN 0.386 nan 8.150 nan 0.000 0.447 19 W N 0.132 121.146 121.300 -0.478 0.000 3.109 19 W HA 0.079 4.739 4.660 -0.000 0.000 0.242 19 W C 1.392 177.862 176.519 -0.082 0.000 1.318 19 W CA 0.793 57.983 57.345 -0.258 0.000 1.491 19 W CB 0.131 29.457 29.460 -0.223 0.000 1.120 19 W HN 0.251 nan 8.180 nan 0.000 0.715 20 K N 0.115 120.553 120.400 0.064 0.000 2.412 20 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 20 K C -0.545 176.092 176.600 0.062 0.000 1.102 20 K CA 0.133 56.463 56.287 0.073 0.000 1.027 20 K CB 0.191 32.716 32.500 0.041 0.000 0.931 20 K HN -0.025 nan 8.250 nan 0.000 0.557 21 D N 0.986 121.410 120.400 0.040 0.000 2.351 21 D HA 0.046 4.686 4.640 -0.000 0.000 0.251 21 D C 0.929 177.307 176.300 0.129 0.000 1.137 21 D CA 0.245 54.285 54.000 0.067 0.000 0.879 21 D CB 1.073 41.906 40.800 0.054 0.000 1.181 21 D HN -0.133 nan 8.370 nan 0.000 0.448 22 K N 2.259 122.718 120.400 0.097 0.000 2.032 22 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 22 K C 1.586 178.243 176.600 0.094 0.000 1.048 22 K CA 1.326 57.670 56.287 0.095 0.000 0.927 22 K CB 0.025 32.561 32.500 0.060 0.000 0.712 22 K HN 0.576 nan 8.250 nan 0.000 0.441 23 E N 0.076 120.321 120.200 0.075 0.000 2.110 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 23 E C 1.862 178.479 176.600 0.028 0.000 0.988 23 E CA 1.013 57.432 56.400 0.031 0.000 0.804 23 E CB -0.173 29.540 29.700 0.021 0.000 0.745 23 E HN 0.240 nan 8.360 nan 0.000 0.458 24 F N 2.073 122.009 119.950 -0.023 0.000 2.146 24 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 24 F C 2.237 178.081 175.800 0.074 0.000 1.096 24 F CA 1.471 59.465 58.000 -0.010 0.000 1.275 24 F CB -0.001 38.968 39.000 -0.052 0.000 1.008 24 F HN -0.101 nan 8.300 nan 0.000 0.480 25 Q N -0.350 119.650 119.800 0.333 0.000 2.096 25 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 25 Q C 2.320 178.444 176.000 0.207 0.000 0.982 25 Q CA 1.956 57.967 55.803 0.345 0.000 0.850 25 Q CB -0.559 28.346 28.738 0.278 0.000 0.901 25 Q HN 0.346 nan 8.270 nan 0.000 0.422 26 V N 1.242 121.198 119.914 0.071 0.000 2.237 26 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 26 V C 2.257 178.288 176.094 -0.104 0.000 1.046 26 V CA 1.714 64.007 62.300 -0.013 0.000 1.007 26 V CB -0.609 31.185 31.823 -0.049 0.000 0.638 26 V HN 0.349 nan 8.190 nan 0.000 0.445 27 L N -1.105 119.964 121.223 -0.257 0.000 2.043 27 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 27 L C 2.402 179.118 176.870 -0.257 0.000 1.075 27 L CA 2.020 56.560 54.840 -0.501 0.000 0.752 27 L CB -0.676 40.688 42.059 -1.159 0.000 0.891 27 L HN 0.395 nan 8.230 nan 0.000 0.432 28 F N 0.181 119.988 119.950 -0.237 0.000 2.102 28 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 28 F C 2.258 178.092 175.800 0.057 0.000 1.105 28 F CA 1.539 59.549 58.000 0.016 0.000 1.239 28 F CB -0.412 38.667 39.000 0.132 0.000 0.991 28 F HN -0.259 nan 8.300 nan 0.000 0.474 29 V N 0.885 120.735 119.914 -0.108 0.000 2.343 29 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 29 V C 2.580 178.558 176.094 -0.194 0.000 1.051 29 V CA 1.980 64.165 62.300 -0.192 0.000 1.036 29 V CB -0.789 31.026 31.823 -0.013 0.000 0.654 29 V HN 0.386 nan 8.190 nan 0.000 0.451 30 L N 0.402 121.538 121.223 -0.144 0.000 2.042 30 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 30 L C 2.828 179.615 176.870 -0.138 0.000 1.076 30 L CA 2.303 57.064 54.840 -0.131 0.000 0.749 30 L CB -1.014 40.959 42.059 -0.144 0.000 0.893 30 L HN 0.591 nan 8.230 nan 0.000 0.432 31 T N -1.402 113.066 114.554 -0.145 0.000 2.857 31 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 31 T C 1.913 176.532 174.700 -0.134 0.000 1.048 31 T CA 0.684 62.719 62.100 -0.108 0.000 1.139 31 T CB -0.086 68.784 68.868 0.003 0.000 0.874 31 T HN 0.051 nan 8.240 nan 0.000 0.455 32 I N 1.465 121.882 120.570 -0.255 0.000 2.179 32 I HA -0.061 4.108 4.170 -0.000 0.000 0.242 32 I C 2.616 178.673 176.117 -0.100 0.000 1.088 32 I CA 1.155 62.318 61.300 -0.228 0.000 1.357 32 I CB -1.233 36.530 38.000 -0.396 0.000 1.051 32 I HN 0.361 nan 8.210 nan 0.000 0.409 33 L N 0.062 121.226 121.223 -0.098 0.000 2.079 33 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 33 L C 2.531 179.413 176.870 0.020 0.000 1.081 33 L CA 1.553 56.374 54.840 -0.031 0.000 0.752 33 L CB -1.002 41.035 42.059 -0.036 0.000 0.896 33 L HN 0.248 nan 8.230 nan 0.000 0.433 34 T N -0.040 114.513 114.554 -0.001 0.000 2.788 34 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 34 T C 1.864 176.689 174.700 0.209 0.000 1.044 34 T CA 0.949 63.080 62.100 0.053 0.000 1.139 34 T CB -0.103 68.698 68.868 -0.113 0.000 0.867 34 T HN 0.026 nan 8.240 nan 0.000 0.454 35 L N 0.912 122.214 121.223 0.132 0.000 2.093 35 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 35 L C 2.228 179.204 176.870 0.177 0.000 1.085 35 L CA 1.184 56.138 54.840 0.190 0.000 0.755 35 L CB -0.921 41.193 42.059 0.091 0.000 0.904 35 L HN 0.243 nan 8.230 nan 0.000 0.435 36 I N -1.111 119.527 120.570 0.114 0.000 2.142 36 I HA -0.243 3.926 4.170 -0.000 0.000 0.240 36 I C 2.475 178.665 176.117 0.122 0.000 1.078 36 I CA 1.150 62.507 61.300 0.095 0.000 1.343 36 I CB -1.398 36.637 38.000 0.058 0.000 1.046 36 I HN 0.196 nan 8.210 nan 0.000 0.405 37 S N 1.156 116.949 115.700 0.155 0.000 2.359 37 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 37 S C 2.170 176.884 174.600 0.191 0.000 1.035 37 S CA 1.443 59.752 58.200 0.183 0.000 1.018 37 S CB -0.931 62.412 63.200 0.239 0.000 0.876 37 S HN 0.623 nan 8.310 nan 0.000 0.448 38 G N 1.378 110.344 108.800 0.277 0.000 2.418 38 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 38 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 38 G C 1.463 176.460 174.900 0.162 0.000 1.158 38 G CA 1.513 46.686 45.100 0.122 0.000 0.771 38 G HN 0.501 nan 8.290 nan 0.000 0.545 39 T N 1.381 116.045 114.554 0.183 0.000 2.684 39 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 39 T C 2.368 177.112 174.700 0.074 0.000 1.036 39 T CA 1.142 63.332 62.100 0.150 0.000 1.148 39 T CB -0.159 68.776 68.868 0.112 0.000 0.863 39 T HN 0.254 nan 8.240 nan 0.000 0.436 40 I N 0.067 120.661 120.570 0.039 0.000 2.142 40 I HA -0.113 4.057 4.170 -0.000 0.000 0.240 40 I C 2.122 178.175 176.117 -0.106 0.000 1.078 40 I CA 1.359 62.650 61.300 -0.016 0.000 1.343 40 I CB -0.417 37.586 38.000 0.006 0.000 1.046 40 I HN 0.138 nan 8.210 nan 0.000 0.405 41 F N 1.385 121.122 119.950 -0.355 0.000 2.025 41 F HA -0.346 4.181 4.527 -0.000 0.000 0.297 41 F C 2.446 177.916 175.800 -0.549 0.000 1.132 41 F CA 1.885 59.487 58.000 -0.664 0.000 1.191 41 F CB -0.776 37.331 39.000 -1.488 0.000 0.963 41 F HN -0.024 nan 8.300 nan 0.000 0.481 42 Y N -0.756 119.471 120.300 -0.122 0.000 2.315 42 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 42 Y C 2.944 178.711 175.900 -0.223 0.000 1.154 42 Y CA 1.204 59.224 58.100 -0.134 0.000 1.229 42 Y CB -0.803 37.684 38.460 0.046 0.000 0.980 42 Y HN 0.183 nan 8.280 nan 0.000 0.540 43 S N -0.929 114.739 115.700 -0.053 0.000 2.371 43 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 43 S C 2.038 176.552 174.600 -0.143 0.000 1.029 43 S CA 1.762 59.915 58.200 -0.079 0.000 0.978 43 S CB -0.358 62.815 63.200 -0.046 0.000 0.833 43 S HN 0.420 nan 8.310 nan 0.000 0.466 44 T N 1.297 115.717 114.554 -0.223 0.000 2.684 44 T HA 0.040 4.390 4.350 -0.000 0.000 0.253 44 T C 1.853 176.373 174.700 -0.300 0.000 1.057 44 T CA 1.452 63.408 62.100 -0.240 0.000 1.162 44 T CB -0.488 68.232 68.868 -0.247 0.000 0.868 44 T HN 0.219 nan 8.240 nan 0.000 0.409 45 V N 1.680 121.258 119.914 -0.561 0.000 2.515 45 V HA -0.037 4.083 4.120 -0.000 0.000 0.250 45 V C 2.225 178.151 176.094 -0.280 0.000 1.058 45 V CA 1.418 63.401 62.300 -0.527 0.000 1.064 45 V CB -0.404 30.735 31.823 -1.139 0.000 0.675 45 V HN 0.431 nan 8.190 nan 0.000 0.461 46 E N -0.327 119.737 120.200 -0.226 0.000 2.481 46 E HA 0.201 4.551 4.350 -0.000 0.000 0.198 46 E C 1.558 178.127 176.600 -0.052 0.000 1.027 46 E CA 0.678 57.064 56.400 -0.022 0.000 0.900 46 E CB 0.572 30.372 29.700 0.166 0.000 0.993 46 E HN 0.584 nan 8.360 nan 0.000 0.482 47 G N 2.105 110.843 108.800 -0.103 0.000 2.295 47 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 47 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 47 G C -0.175 174.660 174.900 -0.110 0.000 1.055 47 G CA 0.221 45.267 45.100 -0.090 0.000 0.922 47 G HN 0.059 nan 8.290 nan 0.000 0.503 48 L N -0.484 120.653 121.223 -0.144 0.000 2.334 48 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 48 L C 1.306 178.109 176.870 -0.113 0.000 1.036 48 L CA -0.857 53.873 54.840 -0.185 0.000 0.807 48 L CB 1.024 42.901 42.059 -0.303 0.000 1.231 48 L HN 0.301 nan 8.230 nan 0.000 0.438 49 R N 2.664 123.104 120.500 -0.100 0.000 2.734 49 R HA 0.054 4.394 4.340 -0.000 0.000 0.266 49 R C -1.574 174.701 176.300 -0.042 0.000 1.044 49 R CA -1.140 54.922 56.100 -0.062 0.000 1.128 49 R CB -0.196 30.071 30.300 -0.056 0.000 1.010 49 R HN 0.416 nan 8.270 nan 0.000 0.461 50 P HA -0.235 nan 4.420 nan 0.000 0.216 50 P C 1.159 178.474 177.300 0.025 0.000 1.154 50 P CA 1.109 64.213 63.100 0.005 0.000 0.865 50 P CB 0.056 31.760 31.700 0.007 0.000 0.789 51 I N -0.135 120.444 120.570 0.015 0.000 2.226 51 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 51 I C 1.243 177.393 176.117 0.054 0.000 1.100 51 I CA 1.926 63.247 61.300 0.034 0.000 1.374 51 I CB -0.743 37.264 38.000 0.010 0.000 1.057 51 I HN -0.138 nan 8.210 nan 0.000 0.413 52 D N 0.355 120.756 120.400 0.002 0.000 2.317 52 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 52 D C 2.137 178.447 176.300 0.015 0.000 0.966 52 D CA 1.097 55.089 54.000 -0.012 0.000 0.876 52 D CB -0.058 40.663 40.800 -0.131 0.000 0.927 52 D HN 0.482 nan 8.370 nan 0.000 0.519 53 A N 0.552 123.388 122.820 0.025 0.000 1.975 53 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 53 A C 2.053 179.742 177.584 0.175 0.000 1.170 53 A CA 0.438 52.531 52.037 0.094 0.000 0.656 53 A CB -0.325 18.736 19.000 0.101 0.000 0.821 53 A HN 0.192 nan 8.150 nan 0.000 0.449 54 L N -1.715 119.595 121.223 0.145 0.000 2.072 54 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 54 L C 2.226 179.180 176.870 0.141 0.000 1.079 54 L CA 2.031 56.957 54.840 0.144 0.000 0.752 54 L CB -0.904 41.226 42.059 0.118 0.000 0.906 54 L HN 0.493 nan 8.230 nan 0.000 0.436 55 Y N -0.785 119.548 120.300 0.054 0.000 2.097 55 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 55 Y C 2.408 178.345 175.900 0.061 0.000 1.152 55 Y CA 2.356 60.486 58.100 0.050 0.000 1.136 55 Y CB -0.640 37.844 38.460 0.039 0.000 0.975 55 Y HN 0.296 nan 8.280 nan 0.000 0.498 56 F N 0.160 120.126 119.950 0.026 0.000 2.171 56 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 56 F C 2.423 178.137 175.800 -0.142 0.000 1.090 56 F CA 1.839 59.774 58.000 -0.108 0.000 1.293 56 F CB -0.732 38.106 39.000 -0.271 0.000 1.013 56 F HN -0.011 nan 8.300 nan 0.000 0.486 57 S N -0.313 115.335 115.700 -0.087 0.000 2.368 57 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 57 S C 2.240 176.873 174.600 0.055 0.000 1.030 57 S CA 1.347 59.571 58.200 0.040 0.000 0.999 57 S CB -0.621 62.728 63.200 0.248 0.000 0.844 57 S HN 0.240 nan 8.310 nan 0.000 0.459 58 V N 1.179 121.064 119.914 -0.049 0.000 2.270 58 V HA -0.108 4.011 4.120 -0.000 0.000 0.245 58 V C 2.308 178.284 176.094 -0.197 0.000 1.043 58 V CA 1.365 63.607 62.300 -0.097 0.000 1.014 58 V CB -0.619 31.128 31.823 -0.126 0.000 0.645 58 V HN 0.322 nan 8.190 nan 0.000 0.447 59 V N -0.141 119.564 119.914 -0.348 0.000 2.490 59 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 59 V C 2.488 178.408 176.094 -0.290 0.000 1.061 59 V CA 2.596 64.684 62.300 -0.353 0.000 1.064 59 V CB -0.589 30.945 31.823 -0.482 0.000 0.670 59 V HN 0.652 nan 8.190 nan 0.000 0.461 60 T N -0.340 113.990 114.554 -0.373 0.000 2.852 60 T HA 0.006 4.356 4.350 -0.000 0.000 0.256 60 T C 1.866 176.473 174.700 -0.156 0.000 1.038 60 T CA 0.717 62.614 62.100 -0.337 0.000 1.141 60 T CB -0.209 68.323 68.868 -0.561 0.000 0.869 60 T HN 0.178 nan 8.240 nan 0.000 0.439 61 L N 2.397 123.578 121.223 -0.070 0.000 2.265 61 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 61 L C 2.253 179.024 176.870 -0.164 0.000 1.117 61 L CA 1.921 56.661 54.840 -0.166 0.000 0.782 61 L CB -1.262 40.682 42.059 -0.192 0.000 0.914 61 L HN 0.462 nan 8.230 nan 0.000 0.441 62 T N -5.254 109.218 114.554 -0.136 0.000 3.086 62 T HA 0.020 4.370 4.350 -0.000 0.000 0.250 62 T C 1.109 175.743 174.700 -0.111 0.000 1.074 62 T CA 0.909 62.939 62.100 -0.117 0.000 0.988 62 T CB -0.259 68.549 68.868 -0.101 0.000 0.988 62 T HN 0.463 nan 8.240 nan 0.000 0.530 63 T N -1.458 113.020 114.554 -0.126 0.000 6.412 63 T HA -0.273 4.077 4.350 -0.000 0.000 0.279 63 T C 1.137 175.787 174.700 -0.084 0.000 2.177 63 T CA 0.766 62.801 62.100 -0.109 0.000 3.599 63 T CB -2.681 66.132 68.868 -0.093 0.000 1.259 63 T HN 0.348 nan 8.240 nan 0.000 1.146 64 V N 1.647 121.506 119.914 -0.091 0.000 2.261 64 V HA 0.364 4.484 4.120 -0.000 0.000 0.246 64 V C 2.256 178.320 176.094 -0.050 0.000 1.047 64 V CA 2.280 64.540 62.300 -0.066 0.000 1.015 64 V CB -1.444 30.329 31.823 -0.083 0.000 0.642 64 V HN 2.070 nan 8.190 nan 0.000 0.446 65 G N 0.216 108.970 108.800 -0.078 0.000 2.712 65 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 65 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 65 G C -0.894 174.037 174.900 0.051 0.000 1.321 65 G CA -0.076 45.007 45.100 -0.029 0.000 0.813 65 G HN 0.396 nan 8.290 nan 0.000 0.599 66 D N 0.404 120.901 120.400 0.161 0.000 2.308 66 D HA 0.531 5.171 4.640 -0.000 0.000 0.242 66 D C 1.397 177.819 176.300 0.203 0.000 1.059 66 D CA 0.386 54.552 54.000 0.277 0.000 0.830 66 D CB 1.192 42.297 40.800 0.508 0.000 1.161 66 D HN 0.800 nan 8.370 nan 0.000 0.494 67 G N 3.207 112.104 108.800 0.162 0.000 2.848 67 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.208 67 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.208 67 G C 1.002 175.956 174.900 0.091 0.000 1.152 67 G CA 0.110 45.273 45.100 0.104 0.000 0.789 67 G HN 0.468 nan 8.290 nan 0.000 0.531 68 N N -0.908 117.866 118.700 0.124 0.000 2.529 68 N HA 0.095 4.835 4.740 -0.000 0.000 0.231 68 N C -0.374 175.196 175.510 0.099 0.000 1.072 68 N CA -0.344 52.763 53.050 0.095 0.000 0.854 68 N CB 0.551 39.091 38.487 0.088 0.000 1.465 68 N HN 0.235 nan 8.380 nan 0.000 0.452 69 F N 2.305 122.253 119.950 -0.004 0.000 2.404 69 F HA 0.435 4.961 4.527 -0.000 0.000 0.345 69 F C -0.323 175.389 175.800 -0.147 0.000 1.110 69 F CA -0.327 57.601 58.000 -0.120 0.000 1.130 69 F CB 0.987 39.841 39.000 -0.243 0.000 1.129 69 F HN -0.282 nan 8.300 nan 0.000 0.500 70 S N 6.779 121.754 115.700 -1.208 0.000 2.557 70 S HA 0.445 4.914 4.470 -0.000 0.000 0.291 70 S C -2.736 171.069 174.600 -1.325 0.000 1.116 70 S CA -1.331 56.345 58.200 -0.874 0.000 0.992 70 S CB 1.979 64.955 63.200 -0.374 0.000 1.028 70 S HN 0.392 nan 8.310 nan 0.000 0.484 71 P HA 0.023 nan 4.420 nan 0.000 0.261 71 P C 0.301 177.463 177.300 -0.229 0.000 1.173 71 P CA 0.292 63.184 63.100 -0.347 0.000 0.760 71 P CB 0.435 32.192 31.700 0.094 0.000 0.783 72 Q N 0.529 120.277 119.800 -0.086 0.000 2.373 72 Q HA 0.032 4.372 4.340 -0.000 0.000 0.210 72 Q C 0.930 176.954 176.000 0.040 0.000 0.913 72 Q CA 0.978 56.760 55.803 -0.034 0.000 0.911 72 Q CB -0.237 28.504 28.738 0.005 0.000 1.040 72 Q HN 0.574 nan 8.270 nan 0.000 0.521 73 T N -1.484 113.129 114.554 0.099 0.000 2.934 73 T HA 0.244 4.594 4.350 -0.000 0.000 0.283 73 T C 0.471 175.276 174.700 0.175 0.000 1.005 73 T CA -0.632 61.548 62.100 0.132 0.000 1.041 73 T CB 1.360 70.325 68.868 0.161 0.000 1.042 73 T HN -0.226 nan 8.240 nan 0.000 0.505 74 D N 0.106 120.612 120.400 0.177 0.000 2.178 74 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 74 D C 1.291 177.774 176.300 0.306 0.000 0.974 74 D CA 0.706 54.821 54.000 0.192 0.000 0.841 74 D CB -0.332 40.558 40.800 0.149 0.000 0.953 74 D HN 0.529 nan 8.370 nan 0.000 0.478 75 F N 1.447 121.494 119.950 0.163 0.000 2.186 75 F HA 0.047 4.574 4.527 0.000 0.000 0.299 75 F C 2.226 178.262 175.800 0.394 0.000 1.090 75 F CA 1.349 59.492 58.000 0.238 0.000 1.307 75 F CB -0.668 38.457 39.000 0.209 0.000 1.019 75 F HN -0.036 nan 8.300 nan 0.000 0.489 76 G N 0.191 109.227 108.800 0.394 0.000 2.418 76 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 76 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 76 G C 1.806 176.908 174.900 0.337 0.000 1.158 76 G CA 0.725 46.091 45.100 0.443 0.000 0.771 76 G HN 0.348 nan 8.290 nan 0.000 0.545 77 K N -0.090 120.463 120.400 0.256 0.000 2.057 77 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 77 K C 2.365 179.068 176.600 0.171 0.000 1.049 77 K CA 0.842 57.248 56.287 0.198 0.000 0.931 77 K CB -0.151 32.435 32.500 0.144 0.000 0.714 77 K HN 0.189 nan 8.250 nan 0.000 0.440 78 I N 0.561 121.240 120.570 0.181 0.000 2.252 78 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 78 I C 2.239 178.395 176.117 0.065 0.000 1.102 78 I CA 1.294 62.683 61.300 0.149 0.000 1.385 78 I CB -0.934 37.200 38.000 0.224 0.000 1.064 78 I HN 0.069 nan 8.210 nan 0.000 0.414 79 F N 2.195 122.018 119.950 -0.212 0.000 2.102 79 F HA -0.235 4.291 4.527 -0.000 0.000 0.298 79 F C 2.578 178.223 175.800 -0.258 0.000 1.105 79 F CA 2.007 59.707 58.000 -0.500 0.000 1.239 79 F CB -0.461 37.660 39.000 -1.465 0.000 0.991 79 F HN -0.014 nan 8.300 nan 0.000 0.474 80 T N 1.830 116.440 114.554 0.095 0.000 2.788 80 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 80 T C 2.068 176.790 174.700 0.036 0.000 1.044 80 T CA 1.487 63.700 62.100 0.188 0.000 1.139 80 T CB -0.306 68.788 68.868 0.377 0.000 0.867 80 T HN 0.148 nan 8.240 nan 0.000 0.454 81 I N 1.223 121.809 120.570 0.027 0.000 2.127 81 I HA -0.105 4.064 4.170 -0.000 0.000 0.241 81 I C 2.284 178.423 176.117 0.037 0.000 1.075 81 I CA 1.232 62.550 61.300 0.029 0.000 1.334 81 I CB -1.298 36.770 38.000 0.114 0.000 1.040 81 I HN 0.221 nan 8.210 nan 0.000 0.405 82 L N -0.511 120.704 121.223 -0.013 0.000 2.083 82 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 82 L C 2.553 179.336 176.870 -0.144 0.000 1.083 82 L CA 1.654 56.476 54.840 -0.030 0.000 0.752 82 L CB -1.935 40.038 42.059 -0.145 0.000 0.899 82 L HN 0.234 nan 8.230 nan 0.000 0.433 83 Y N 0.704 120.718 120.300 -0.477 0.000 2.128 83 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 83 Y C 2.632 178.361 175.900 -0.284 0.000 1.154 83 Y CA 1.542 59.358 58.100 -0.472 0.000 1.149 83 Y CB -0.212 37.935 38.460 -0.521 0.000 0.976 83 Y HN 0.053 nan 8.280 nan 0.000 0.505 84 I N -1.136 119.320 120.570 -0.190 0.000 2.208 84 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 84 I C 1.950 177.804 176.117 -0.438 0.000 1.097 84 I CA 1.543 62.633 61.300 -0.351 0.000 1.363 84 I CB -0.514 37.224 38.000 -0.436 0.000 1.051 84 I HN 0.138 nan 8.210 nan 0.000 0.413 85 F N 0.385 120.223 119.950 -0.187 0.000 2.325 85 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 85 F C 2.309 177.966 175.800 -0.239 0.000 1.090 85 F CA 0.861 58.743 58.000 -0.196 0.000 1.392 85 F CB -0.253 38.660 39.000 -0.144 0.000 1.053 85 F HN -0.035 nan 8.300 nan 0.000 0.521 86 I N -0.300 120.189 120.570 -0.134 0.000 2.202 86 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 86 I C 2.820 178.783 176.117 -0.257 0.000 1.091 86 I CA 1.438 62.616 61.300 -0.203 0.000 1.368 86 I CB -1.121 36.706 38.000 -0.288 0.000 1.058 86 I HN 0.174 nan 8.210 nan 0.000 0.410 87 G N 1.598 110.188 108.800 -0.349 0.000 2.476 87 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 87 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 87 G C 1.562 176.301 174.900 -0.268 0.000 1.164 87 G CA 0.656 45.566 45.100 -0.317 0.000 0.768 87 G HN 0.202 nan 8.290 nan 0.000 0.560 88 I N 1.811 122.194 120.570 -0.311 0.000 2.252 88 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 88 I C 3.050 178.834 176.117 -0.555 0.000 1.102 88 I CA 1.260 62.282 61.300 -0.462 0.000 1.385 88 I CB -1.643 36.087 38.000 -0.450 0.000 1.064 88 I HN 0.234 nan 8.210 nan 0.000 0.414 89 G N 1.000 109.612 108.800 -0.313 0.000 2.422 89 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 89 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 89 G C 1.677 176.491 174.900 -0.142 0.000 1.146 89 G CA 0.315 45.301 45.100 -0.190 0.000 0.769 89 G HN 0.191 nan 8.290 nan 0.000 0.547 90 L N 0.386 121.514 121.223 -0.159 0.000 2.005 90 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 90 L C 3.025 179.906 176.870 0.019 0.000 1.072 90 L CA 1.123 55.891 54.840 -0.119 0.000 0.744 90 L CB -1.078 40.930 42.059 -0.085 0.000 0.895 90 L HN 0.137 nan 8.230 nan 0.000 0.433 91 V N -0.838 119.105 119.914 0.047 0.000 2.343 91 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 91 V C 2.436 178.705 176.094 0.291 0.000 1.051 91 V CA 1.666 64.078 62.300 0.188 0.000 1.036 91 V CB -0.343 31.504 31.823 0.041 0.000 0.654 91 V HN 0.381 nan 8.190 nan 0.000 0.451 92 F N 0.673 120.660 119.950 0.060 0.000 2.171 92 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 92 F C 2.430 178.261 175.800 0.052 0.000 1.090 92 F CA 0.740 58.773 58.000 0.057 0.000 1.293 92 F CB -0.764 38.255 39.000 0.031 0.000 1.013 92 F HN 0.380 nan 8.300 nan 0.000 0.486 93 G N 0.250 109.143 108.800 0.155 0.000 2.446 93 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 93 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 93 G C 1.350 176.228 174.900 -0.035 0.000 1.168 93 G CA 0.724 45.797 45.100 -0.046 0.000 0.771 93 G HN 0.200 nan 8.290 nan 0.000 0.551 94 F N 0.741 120.711 119.950 0.034 0.000 2.146 94 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 94 F C 2.672 178.521 175.800 0.082 0.000 1.096 94 F CA 0.360 58.374 58.000 0.022 0.000 1.275 94 F CB -0.234 38.755 39.000 -0.018 0.000 1.008 94 F HN 0.003 nan 8.300 nan 0.000 0.480 95 I N -0.289 120.463 120.570 0.304 0.000 2.099 95 I HA -0.353 3.817 4.170 -0.000 0.000 0.239 95 I C 2.608 178.817 176.117 0.154 0.000 1.066 95 I CA 1.862 63.283 61.300 0.201 0.000 1.324 95 I CB -1.573 36.541 38.000 0.190 0.000 1.037 95 I HN 0.264 nan 8.210 nan 0.000 0.401 96 H N 1.571 120.681 119.070 0.067 0.000 2.353 96 H HA -0.236 4.320 4.556 -0.000 0.000 0.298 96 H C 2.153 177.499 175.328 0.030 0.000 1.103 96 H CA 2.347 58.408 56.048 0.022 0.000 1.293 96 H CB 0.151 29.916 29.762 0.006 0.000 1.372 96 H HN 0.103 nan 8.280 nan 0.000 0.501 97 K N 0.825 121.375 120.400 0.251 0.000 2.002 97 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 97 K C 2.746 179.422 176.600 0.127 0.000 1.048 97 K CA 1.344 57.749 56.287 0.195 0.000 0.930 97 K CB -0.728 31.881 32.500 0.181 0.000 0.714 97 K HN 0.316 nan 8.250 nan 0.000 0.438 98 L N 0.011 121.311 121.223 0.129 0.000 2.127 98 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 98 L C 2.419 179.298 176.870 0.015 0.000 1.089 98 L CA 1.261 56.145 54.840 0.073 0.000 0.757 98 L CB -0.667 41.438 42.059 0.077 0.000 0.899 98 L HN 0.278 nan 8.230 nan 0.000 0.434 99 A N -0.238 122.571 122.820 -0.019 0.000 1.877 99 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 99 A C 2.287 179.813 177.584 -0.097 0.000 1.186 99 A CA 1.757 53.742 52.037 -0.086 0.000 0.620 99 A CB -0.765 18.131 19.000 -0.174 0.000 0.822 99 A HN 0.201 nan 8.150 nan 0.000 0.443 100 V N 0.638 120.492 119.914 -0.100 0.000 2.626 100 V HA -0.179 3.940 4.120 -0.000 0.000 0.252 100 V C 1.691 177.774 176.094 -0.019 0.000 1.067 100 V CA 1.973 64.237 62.300 -0.060 0.000 1.081 100 V CB -1.050 30.772 31.823 -0.001 0.000 0.686 100 V HN 0.553 nan 8.190 nan 0.000 0.468 101 N N -0.332 118.365 118.700 -0.004 0.000 2.521 101 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 101 N C 1.095 176.596 175.510 -0.015 0.000 1.146 101 N CA 0.357 53.406 53.050 -0.003 0.000 0.893 101 N CB 0.276 38.766 38.487 0.005 0.000 0.975 101 N HN 0.348 nan 8.380 nan 0.000 0.451 102 V N -0.210 119.690 119.914 -0.022 0.000 3.621 102 V HA 0.098 4.218 4.120 -0.000 0.000 0.285 102 V C 0.812 176.890 176.094 -0.025 0.000 1.346 102 V CA 0.370 62.655 62.300 -0.025 0.000 1.104 102 V CB -0.183 31.623 31.823 -0.029 0.000 0.913 102 V HN 0.216 nan 8.190 nan 0.000 0.432 103 Q N 0.000 119.785 119.800 -0.026 0.000 2.315 103 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 103 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 103 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481