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 2q67_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGAGNFS 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 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 L N 1.208 122.472 121.223 0.069 0.000 2.081 2 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 2 L C 2.551 179.463 176.870 0.070 0.000 1.080 2 L CA 2.850 57.726 54.840 0.061 0.000 0.754 2 L CB -0.050 42.030 42.059 0.036 0.000 0.893 2 L HN 1.091 nan 8.230 nan 0.000 0.433 3 S N -0.517 115.229 115.700 0.077 0.000 2.353 3 S HA -0.288 4.182 4.470 -0.000 0.000 0.222 3 S C 1.896 176.550 174.600 0.090 0.000 1.035 3 S CA 1.790 60.032 58.200 0.070 0.000 1.025 3 S CB -0.499 62.745 63.200 0.073 0.000 0.902 3 S HN 0.511 nan 8.310 nan 0.000 0.440 4 F N 1.903 121.851 119.950 -0.002 0.000 2.095 4 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 4 F C 2.109 177.908 175.800 -0.003 0.000 1.104 4 F CA 1.523 59.522 58.000 -0.002 0.000 1.232 4 F CB -0.418 38.581 39.000 -0.002 0.000 0.987 4 F HN 0.222 nan 8.300 nan 0.000 0.475 5 L N 0.251 121.567 121.223 0.155 0.000 2.046 5 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 5 L C 2.267 179.112 176.870 -0.042 0.000 1.077 5 L CA 1.815 56.688 54.840 0.055 0.000 0.747 5 L CB -1.084 41.034 42.059 0.098 0.000 0.896 5 L HN 0.298 nan 8.230 nan 0.000 0.432 6 L N -0.953 120.254 121.223 -0.026 0.000 2.056 6 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 6 L C 2.424 179.247 176.870 -0.079 0.000 1.078 6 L CA 1.575 56.392 54.840 -0.039 0.000 0.749 6 L CB -0.751 41.298 42.059 -0.017 0.000 0.901 6 L HN 0.232 nan 8.230 nan 0.000 0.433 7 T N 0.190 114.674 114.554 -0.116 0.000 2.746 7 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 7 T C 1.790 176.370 174.700 -0.199 0.000 1.039 7 T CA 1.330 63.339 62.100 -0.151 0.000 1.142 7 T CB -0.233 68.524 68.868 -0.185 0.000 0.866 7 T HN 0.108 nan 8.240 nan 0.000 0.444 8 L N 1.299 122.347 121.223 -0.292 0.000 1.994 8 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 8 L C 2.251 179.037 176.870 -0.139 0.000 1.071 8 L CA 1.848 56.529 54.840 -0.265 0.000 0.745 8 L CB -0.545 41.326 42.059 -0.314 0.000 0.892 8 L HN 0.064 nan 8.230 nan 0.000 0.431 9 K N -0.823 119.514 120.400 -0.104 0.000 2.113 9 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 9 K C 2.323 178.886 176.600 -0.061 0.000 1.047 9 K CA 1.807 58.054 56.287 -0.066 0.000 0.928 9 K CB -0.281 32.190 32.500 -0.048 0.000 0.716 9 K HN 0.314 nan 8.250 nan 0.000 0.446 10 R N 0.814 121.274 120.500 -0.066 0.000 2.081 10 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 10 R C 2.230 178.499 176.300 -0.052 0.000 1.131 10 R CA 1.476 57.544 56.100 -0.053 0.000 0.960 10 R CB -0.064 30.204 30.300 -0.054 0.000 0.856 10 R HN 0.152 nan 8.270 nan 0.000 0.436 11 M N 0.124 119.684 119.600 -0.066 0.000 2.132 11 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 11 M C 1.951 178.228 176.300 -0.039 0.000 1.065 11 M CA 1.202 56.469 55.300 -0.054 0.000 1.122 11 M CB -0.137 32.420 32.600 -0.072 0.000 1.365 11 M HN 0.117 nan 8.290 nan 0.000 0.411 12 L N 0.039 121.232 121.223 -0.049 0.000 2.083 12 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 12 L C 2.436 179.284 176.870 -0.037 0.000 1.083 12 L CA 1.798 56.612 54.840 -0.044 0.000 0.752 12 L CB -0.923 41.103 42.059 -0.055 0.000 0.899 12 L HN 0.218 nan 8.230 nan 0.000 0.433 13 R N -0.803 119.675 120.500 -0.037 0.000 2.096 13 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 13 R C 2.232 178.519 176.300 -0.021 0.000 1.127 13 R CA 1.271 57.353 56.100 -0.031 0.000 0.968 13 R CB -0.562 29.720 30.300 -0.030 0.000 0.861 13 R HN 0.380 nan 8.270 nan 0.000 0.440 14 A N 0.339 123.147 122.820 -0.020 0.000 1.969 14 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 14 A C 2.360 179.940 177.584 -0.008 0.000 1.169 14 A CA 1.310 53.337 52.037 -0.017 0.000 0.635 14 A CB -0.778 18.212 19.000 -0.018 0.000 0.810 14 A HN 0.495 nan 8.150 nan 0.000 0.445 15 C N -0.610 118.700 119.300 0.017 0.000 2.476 15 C HA 0.064 4.524 4.460 -0.000 0.000 0.278 15 C C 2.618 177.698 174.990 0.150 0.000 1.274 15 C CA 0.973 60.044 59.018 0.088 0.000 1.713 15 C CB -1.420 26.387 27.740 0.112 0.000 2.039 15 C HN 0.605 nan 8.230 nan 0.000 0.484 16 L N 0.492 121.748 121.223 0.055 0.000 2.083 16 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 16 L C 2.842 179.742 176.870 0.050 0.000 1.083 16 L CA 1.657 56.519 54.840 0.037 0.000 0.752 16 L CB -0.893 41.142 42.059 -0.041 0.000 0.899 16 L HN 0.386 nan 8.230 nan 0.000 0.433 17 R N 0.590 121.092 120.500 0.005 0.000 2.105 17 R HA -0.193 4.146 4.340 -0.000 0.000 0.239 17 R C 2.355 178.615 176.300 -0.066 0.000 1.135 17 R CA 1.459 57.547 56.100 -0.020 0.000 0.967 17 R CB -0.201 30.084 30.300 -0.026 0.000 0.861 17 R HN 0.352 nan 8.270 nan 0.000 0.442 18 A N 0.437 123.173 122.820 -0.140 0.000 1.877 18 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 18 A C 1.664 178.895 177.584 -0.588 0.000 1.186 18 A CA 0.989 52.779 52.037 -0.411 0.000 0.620 18 A CB -1.001 17.607 19.000 -0.654 0.000 0.822 18 A HN 0.585 nan 8.150 nan 0.000 0.443 19 W N 0.168 121.140 121.300 -0.547 0.000 3.003 19 W HA 0.019 4.678 4.660 -0.000 0.000 0.244 19 W C 1.668 178.097 176.519 -0.150 0.000 1.304 19 W CA 1.261 58.386 57.345 -0.366 0.000 1.420 19 W CB -0.004 29.287 29.460 -0.282 0.000 1.127 19 W HN 0.478 nan 8.180 nan 0.000 0.702 20 K N 0.081 120.482 120.400 0.002 0.000 2.435 20 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 20 K C -0.078 176.535 176.600 0.023 0.000 1.153 20 K CA -0.076 56.229 56.287 0.031 0.000 0.974 20 K CB 0.188 32.699 32.500 0.017 0.000 0.997 20 K HN -0.214 nan 8.250 nan 0.000 0.547 21 D N 1.381 121.778 120.400 -0.005 0.000 2.383 21 D HA 0.014 4.653 4.640 -0.000 0.000 0.252 21 D C 0.693 177.040 176.300 0.078 0.000 1.166 21 D CA 0.312 54.332 54.000 0.032 0.000 0.879 21 D CB 1.185 42.004 40.800 0.031 0.000 1.164 21 D HN -0.008 nan 8.370 nan 0.000 0.462 22 K N 2.410 122.845 120.400 0.058 0.000 2.063 22 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 22 K C 1.507 178.136 176.600 0.048 0.000 1.048 22 K CA 1.343 57.663 56.287 0.056 0.000 0.928 22 K CB 0.046 32.566 32.500 0.033 0.000 0.713 22 K HN 0.598 nan 8.250 nan 0.000 0.442 23 E N 0.058 120.278 120.200 0.033 0.000 2.150 23 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 23 E C 1.878 178.451 176.600 -0.044 0.000 0.985 23 E CA 0.863 57.253 56.400 -0.017 0.000 0.814 23 E CB -0.188 29.500 29.700 -0.020 0.000 0.752 23 E HN 0.255 nan 8.360 nan 0.000 0.466 24 F N 2.336 122.218 119.950 -0.113 0.000 2.186 24 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 24 F C 2.227 177.969 175.800 -0.095 0.000 1.090 24 F CA 1.438 59.350 58.000 -0.145 0.000 1.307 24 F CB 0.034 38.937 39.000 -0.161 0.000 1.019 24 F HN -0.109 nan 8.300 nan 0.000 0.489 25 Q N -0.420 119.502 119.800 0.203 0.000 2.084 25 Q HA -0.165 4.174 4.340 -0.000 0.000 0.202 25 Q C 2.340 178.405 176.000 0.109 0.000 0.978 25 Q CA 1.853 57.777 55.803 0.202 0.000 0.844 25 Q CB -0.544 28.296 28.738 0.170 0.000 0.898 25 Q HN 0.336 nan 8.270 nan 0.000 0.426 26 V N 1.378 121.296 119.914 0.006 0.000 2.261 26 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 26 V C 2.264 178.276 176.094 -0.136 0.000 1.047 26 V CA 1.667 63.937 62.300 -0.049 0.000 1.015 26 V CB -0.588 31.189 31.823 -0.077 0.000 0.642 26 V HN 0.334 nan 8.190 nan 0.000 0.446 27 L N -1.240 119.801 121.223 -0.303 0.000 2.042 27 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 27 L C 2.385 179.067 176.870 -0.313 0.000 1.076 27 L CA 1.954 56.472 54.840 -0.537 0.000 0.749 27 L CB -0.657 40.661 42.059 -1.235 0.000 0.893 27 L HN 0.357 nan 8.230 nan 0.000 0.432 28 F N 0.122 119.890 119.950 -0.304 0.000 2.102 28 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 28 F C 2.287 178.097 175.800 0.017 0.000 1.105 28 F CA 1.518 59.491 58.000 -0.044 0.000 1.239 28 F CB -0.291 38.726 39.000 0.029 0.000 0.991 28 F HN -0.269 nan 8.300 nan 0.000 0.474 29 V N 0.771 120.704 119.914 0.032 0.000 2.343 29 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 29 V C 2.528 178.553 176.094 -0.114 0.000 1.051 29 V CA 1.963 64.245 62.300 -0.030 0.000 1.036 29 V CB -0.751 31.109 31.823 0.062 0.000 0.654 29 V HN 0.374 nan 8.190 nan 0.000 0.451 30 L N 0.500 121.655 121.223 -0.113 0.000 2.042 30 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 30 L C 2.831 179.618 176.870 -0.139 0.000 1.076 30 L CA 2.234 57.003 54.840 -0.118 0.000 0.749 30 L CB -1.079 40.898 42.059 -0.138 0.000 0.893 30 L HN 0.625 nan 8.230 nan 0.000 0.432 31 T N -2.172 112.276 114.554 -0.176 0.000 2.857 31 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 31 T C 1.884 176.472 174.700 -0.187 0.000 1.048 31 T CA 0.623 62.622 62.100 -0.168 0.000 1.139 31 T CB -0.184 68.617 68.868 -0.112 0.000 0.874 31 T HN 0.038 nan 8.240 nan 0.000 0.455 32 I N 0.898 121.295 120.570 -0.289 0.000 2.226 32 I HA -0.016 4.154 4.170 -0.000 0.000 0.245 32 I C 2.444 178.511 176.117 -0.083 0.000 1.100 32 I CA 0.830 61.997 61.300 -0.221 0.000 1.374 32 I CB -1.308 36.522 38.000 -0.284 0.000 1.057 32 I HN 0.271 nan 8.210 nan 0.000 0.413 33 L N 0.533 121.713 121.223 -0.071 0.000 2.046 33 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 33 L C 2.578 179.464 176.870 0.026 0.000 1.077 33 L CA 1.882 56.715 54.840 -0.012 0.000 0.747 33 L CB -1.282 40.767 42.059 -0.017 0.000 0.896 33 L HN 0.201 nan 8.230 nan 0.000 0.432 34 T N -0.910 113.643 114.554 -0.000 0.000 2.821 34 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 34 T C 1.822 176.636 174.700 0.189 0.000 1.046 34 T CA 0.757 62.889 62.100 0.053 0.000 1.139 34 T CB -0.133 68.675 68.868 -0.101 0.000 0.871 34 T HN 0.021 nan 8.240 nan 0.000 0.454 35 L N 0.712 122.001 121.223 0.110 0.000 2.056 35 L HA 0.144 4.484 4.340 -0.000 0.000 0.207 35 L C 2.223 179.196 176.870 0.171 0.000 1.078 35 L CA 1.233 56.176 54.840 0.171 0.000 0.749 35 L CB -0.944 41.154 42.059 0.066 0.000 0.901 35 L HN 0.308 nan 8.230 nan 0.000 0.433 36 I N -1.318 119.318 120.570 0.110 0.000 2.179 36 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 36 I C 2.372 178.558 176.117 0.116 0.000 1.088 36 I CA 1.135 62.492 61.300 0.095 0.000 1.357 36 I CB -0.332 37.706 38.000 0.063 0.000 1.051 36 I HN 0.169 nan 8.210 nan 0.000 0.409 37 S N 0.879 116.665 115.700 0.145 0.000 2.370 37 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 37 S C 2.145 176.842 174.600 0.160 0.000 1.033 37 S CA 1.436 59.733 58.200 0.162 0.000 1.011 37 S CB -0.898 62.430 63.200 0.213 0.000 0.852 37 S HN 0.647 nan 8.310 nan 0.000 0.457 38 G N 1.472 110.413 108.800 0.235 0.000 2.418 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 38 G C 1.464 176.460 174.900 0.159 0.000 1.158 38 G CA 1.515 46.673 45.100 0.095 0.000 0.771 38 G HN 0.502 nan 8.290 nan 0.000 0.545 39 T N 1.418 116.085 114.554 0.187 0.000 2.684 39 T HA -0.076 4.273 4.350 -0.000 0.000 0.267 39 T C 2.371 177.122 174.700 0.085 0.000 1.036 39 T CA 1.093 63.291 62.100 0.163 0.000 1.148 39 T CB -0.165 68.775 68.868 0.119 0.000 0.863 39 T HN 0.249 nan 8.240 nan 0.000 0.436 40 I N 0.186 120.783 120.570 0.045 0.000 2.142 40 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 40 I C 2.148 178.207 176.117 -0.096 0.000 1.078 40 I CA 1.511 62.806 61.300 -0.010 0.000 1.343 40 I CB -0.429 37.575 38.000 0.008 0.000 1.046 40 I HN 0.145 nan 8.210 nan 0.000 0.405 41 F N 1.200 120.938 119.950 -0.354 0.000 2.043 41 F HA -0.332 4.194 4.527 -0.000 0.000 0.297 41 F C 2.411 177.866 175.800 -0.575 0.000 1.121 41 F CA 1.860 59.463 58.000 -0.661 0.000 1.199 41 F CB -0.630 37.529 39.000 -1.401 0.000 0.968 41 F HN -0.021 nan 8.300 nan 0.000 0.478 42 Y N -0.343 119.910 120.300 -0.078 0.000 2.333 42 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 42 Y C 2.689 178.483 175.900 -0.176 0.000 1.144 42 Y CA 1.078 59.124 58.100 -0.091 0.000 1.228 42 Y CB -0.628 37.864 38.460 0.054 0.000 0.985 42 Y HN 0.050 nan 8.280 nan 0.000 0.542 43 S N -0.746 114.938 115.700 -0.026 0.000 2.357 43 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 43 S C 2.065 176.594 174.600 -0.118 0.000 1.031 43 S CA 1.732 59.898 58.200 -0.057 0.000 0.982 43 S CB -0.463 62.715 63.200 -0.037 0.000 0.853 43 S HN 0.424 nan 8.310 nan 0.000 0.458 44 T N 1.977 116.417 114.554 -0.191 0.000 2.698 44 T HA -0.008 4.341 4.350 -0.000 0.000 0.260 44 T C 1.965 176.502 174.700 -0.271 0.000 1.044 44 T CA 1.300 63.271 62.100 -0.215 0.000 1.149 44 T CB -0.358 68.372 68.868 -0.230 0.000 0.864 44 T HN 0.167 nan 8.240 nan 0.000 0.419 45 V N 1.372 120.983 119.914 -0.505 0.000 2.591 45 V HA 0.007 4.127 4.120 -0.000 0.000 0.249 45 V C 2.179 178.133 176.094 -0.233 0.000 1.053 45 V CA 1.275 63.281 62.300 -0.490 0.000 1.068 45 V CB -0.344 30.794 31.823 -1.141 0.000 0.689 45 V HN 0.404 nan 8.190 nan 0.000 0.462 46 E N -0.251 119.855 120.200 -0.157 0.000 2.498 46 E HA 0.211 4.560 4.350 -0.000 0.000 0.203 46 E C 1.603 178.198 176.600 -0.009 0.000 1.013 46 E CA 0.679 57.091 56.400 0.020 0.000 0.927 46 E CB 0.669 30.487 29.700 0.197 0.000 1.012 46 E HN 0.568 nan 8.360 nan 0.000 0.482 47 G N 2.060 110.824 108.800 -0.060 0.000 2.273 47 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.280 47 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.280 47 G C -0.059 174.802 174.900 -0.064 0.000 1.047 47 G CA 0.243 45.310 45.100 -0.055 0.000 0.869 47 G HN 0.064 nan 8.290 nan 0.000 0.502 48 L N -0.430 120.740 121.223 -0.088 0.000 2.379 48 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 48 L C 1.348 178.170 176.870 -0.081 0.000 1.084 48 L CA -0.743 54.020 54.840 -0.129 0.000 0.802 48 L CB 0.762 42.688 42.059 -0.221 0.000 1.175 48 L HN 0.257 nan 8.230 nan 0.000 0.448 49 R N 2.615 123.068 120.500 -0.078 0.000 2.643 49 R HA 0.081 4.421 4.340 -0.000 0.000 0.270 49 R C -1.518 174.763 176.300 -0.031 0.000 1.061 49 R CA -1.204 54.867 56.100 -0.048 0.000 1.107 49 R CB -0.097 30.175 30.300 -0.046 0.000 0.999 49 R HN 0.419 nan 8.270 nan 0.000 0.460 50 P HA -0.271 nan 4.420 nan 0.000 0.216 50 P C 1.208 178.526 177.300 0.031 0.000 1.154 50 P CA 1.117 64.225 63.100 0.014 0.000 0.865 50 P CB 0.073 31.781 31.700 0.014 0.000 0.789 51 I N -0.030 120.552 120.570 0.019 0.000 2.286 51 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 51 I C 1.097 177.245 176.117 0.050 0.000 1.115 51 I CA 2.019 63.340 61.300 0.034 0.000 1.392 51 I CB -1.008 36.998 38.000 0.011 0.000 1.065 51 I HN -0.036 nan 8.210 nan 0.000 0.418 52 D N 0.549 120.949 120.400 0.001 0.000 2.234 52 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 52 D C 2.156 178.463 176.300 0.012 0.000 0.962 52 D CA 1.060 55.048 54.000 -0.020 0.000 0.855 52 D CB 0.108 40.827 40.800 -0.135 0.000 0.951 52 D HN 0.362 nan 8.370 nan 0.000 0.500 53 A N 0.801 123.635 122.820 0.023 0.000 1.929 53 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 53 A C 2.092 179.780 177.584 0.173 0.000 1.176 53 A CA 0.618 52.713 52.037 0.097 0.000 0.628 53 A CB -0.458 18.620 19.000 0.130 0.000 0.816 53 A HN 0.207 nan 8.150 nan 0.000 0.444 54 L N -1.654 119.657 121.223 0.146 0.000 2.056 54 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 54 L C 2.238 179.192 176.870 0.140 0.000 1.078 54 L CA 2.170 57.096 54.840 0.144 0.000 0.749 54 L CB -0.960 41.170 42.059 0.118 0.000 0.901 54 L HN 0.494 nan 8.230 nan 0.000 0.433 55 Y N -0.831 119.496 120.300 0.045 0.000 2.097 55 Y HA -0.339 4.210 4.550 -0.000 0.000 0.282 55 Y C 2.414 178.345 175.900 0.051 0.000 1.152 55 Y CA 2.320 60.444 58.100 0.039 0.000 1.136 55 Y CB -0.649 37.827 38.460 0.026 0.000 0.975 55 Y HN 0.297 nan 8.280 nan 0.000 0.498 56 F N 0.234 120.181 119.950 -0.005 0.000 2.134 56 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 56 F C 2.464 178.184 175.800 -0.134 0.000 1.097 56 F CA 1.890 59.808 58.000 -0.136 0.000 1.264 56 F CB -0.833 37.964 39.000 -0.337 0.000 1.001 56 F HN -0.010 nan 8.300 nan 0.000 0.479 57 S N -0.227 115.426 115.700 -0.079 0.000 2.370 57 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 57 S C 2.241 176.872 174.600 0.052 0.000 1.033 57 S CA 1.433 59.691 58.200 0.096 0.000 1.011 57 S CB -0.681 62.691 63.200 0.287 0.000 0.852 57 S HN 0.247 nan 8.310 nan 0.000 0.457 58 V N 2.117 121.992 119.914 -0.065 0.000 2.270 58 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 58 V C 2.508 178.465 176.094 -0.228 0.000 1.043 58 V CA 1.809 64.032 62.300 -0.128 0.000 1.014 58 V CB -0.982 30.755 31.823 -0.143 0.000 0.645 58 V HN 0.572 nan 8.190 nan 0.000 0.447 59 V N -2.347 117.344 119.914 -0.372 0.000 2.720 59 V HA -0.183 3.936 4.120 -0.000 0.000 0.256 59 V C 2.024 177.945 176.094 -0.288 0.000 1.082 59 V CA 2.357 64.454 62.300 -0.340 0.000 1.101 59 V CB -1.265 30.322 31.823 -0.394 0.000 0.693 59 V HN 0.549 nan 8.190 nan 0.000 0.479 60 T N 0.727 115.064 114.554 -0.361 0.000 2.814 60 T HA 0.092 4.442 4.350 -0.000 0.000 0.254 60 T C 1.728 176.309 174.700 -0.199 0.000 1.037 60 T CA 1.554 63.455 62.100 -0.332 0.000 1.143 60 T CB -0.266 68.297 68.868 -0.508 0.000 0.866 60 T HN 0.394 nan 8.240 nan 0.000 0.431 61 L N 1.947 123.078 121.223 -0.154 0.000 2.265 61 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 61 L C 2.377 179.112 176.870 -0.224 0.000 1.117 61 L CA 1.529 56.210 54.840 -0.265 0.000 0.782 61 L CB -0.602 41.264 42.059 -0.320 0.000 0.914 61 L HN 0.421 nan 8.230 nan 0.000 0.441 62 T N -5.964 108.482 114.554 -0.181 0.000 3.086 62 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 62 T C 1.116 175.732 174.700 -0.139 0.000 1.074 62 T CA 0.668 62.678 62.100 -0.151 0.000 0.988 62 T CB -0.375 68.416 68.868 -0.129 0.000 0.988 62 T HN 0.467 nan 8.240 nan 0.000 0.530 63 T N -1.347 113.114 114.554 -0.155 0.000 6.386 63 T HA -0.272 4.078 4.350 -0.000 0.000 0.278 63 T C 1.132 175.771 174.700 -0.102 0.000 2.163 63 T CA 0.787 62.807 62.100 -0.133 0.000 3.541 63 T CB -2.667 66.129 68.868 -0.121 0.000 1.383 63 T HN 0.335 nan 8.240 nan 0.000 1.186 64 V N 1.584 121.433 119.914 -0.108 0.000 2.255 64 V HA 0.338 4.458 4.120 -0.000 0.000 0.247 64 V C 2.167 178.222 176.094 -0.064 0.000 1.051 64 V CA 2.408 64.659 62.300 -0.081 0.000 1.018 64 V CB -1.347 30.417 31.823 -0.099 0.000 0.641 64 V HN 2.130 nan 8.190 nan 0.000 0.445 65 G N -1.031 107.716 108.800 -0.089 0.000 2.785 65 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 65 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 65 G C -0.487 174.425 174.900 0.019 0.000 1.155 65 G CA -0.539 44.536 45.100 -0.041 0.000 0.760 65 G HN 1.099 nan 8.290 nan 0.000 0.624 66 A N 0.752 123.639 122.820 0.111 0.000 2.331 66 A HA 0.810 5.129 4.320 -0.000 0.000 0.283 66 A C 1.557 179.263 177.584 0.203 0.000 1.142 66 A CA 0.841 53.027 52.037 0.249 0.000 0.812 66 A CB 1.230 20.531 19.000 0.502 0.000 1.074 66 A HN 2.342 nan 8.150 nan 0.000 0.497 67 G N 0.367 109.289 108.800 0.203 0.000 2.623 67 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.214 67 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.214 67 G C 0.702 175.673 174.900 0.119 0.000 1.138 67 G CA 0.547 45.728 45.100 0.135 0.000 0.794 67 G HN 0.698 nan 8.290 nan 0.000 0.535 68 N N -1.430 117.364 118.700 0.156 0.000 2.218 68 N HA 0.134 4.874 4.740 -0.000 0.000 0.224 68 N C -0.728 174.864 175.510 0.136 0.000 1.248 68 N CA -0.374 52.747 53.050 0.118 0.000 0.875 68 N CB 1.010 39.556 38.487 0.098 0.000 1.165 68 N HN 0.246 nan 8.380 nan 0.000 0.485 69 F N 1.518 121.484 119.950 0.026 0.000 2.432 69 F HA 0.610 5.136 4.527 -0.001 0.000 0.329 69 F C -0.093 175.644 175.800 -0.106 0.000 1.076 69 F CA -0.472 57.472 58.000 -0.093 0.000 1.018 69 F CB 1.653 40.522 39.000 -0.218 0.000 1.201 69 F HN -0.299 nan 8.300 nan 0.000 0.489 70 S N 4.855 119.723 115.700 -1.387 0.000 2.562 70 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 70 S C -3.011 170.791 174.600 -1.330 0.000 1.160 70 S CA -1.260 56.400 58.200 -0.900 0.000 0.933 70 S CB 1.466 64.447 63.200 -0.366 0.000 1.100 70 S HN 0.351 nan 8.310 nan 0.000 0.468 71 P HA 0.099 nan 4.420 nan 0.000 0.262 71 P C 0.167 177.343 177.300 -0.208 0.000 1.182 71 P CA 0.157 63.075 63.100 -0.304 0.000 0.761 71 P CB 0.432 32.201 31.700 0.114 0.000 0.795 72 Q N 0.562 120.301 119.800 -0.102 0.000 2.339 72 Q HA 0.021 4.360 4.340 -0.000 0.000 0.205 72 Q C 0.966 176.982 176.000 0.027 0.000 0.925 72 Q CA 1.030 56.804 55.803 -0.048 0.000 0.898 72 Q CB -0.380 28.347 28.738 -0.019 0.000 1.013 72 Q HN 0.585 nan 8.270 nan 0.000 0.504 73 T N -1.488 113.116 114.554 0.082 0.000 2.918 73 T HA 0.236 4.586 4.350 -0.000 0.000 0.283 73 T C 0.489 175.287 174.700 0.164 0.000 1.001 73 T CA -0.630 61.541 62.100 0.118 0.000 1.041 73 T CB 1.333 70.287 68.868 0.144 0.000 1.028 73 T HN -0.225 nan 8.240 nan 0.000 0.511 74 D N -0.018 120.483 120.400 0.169 0.000 2.178 74 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 74 D C 1.325 177.809 176.300 0.308 0.000 0.974 74 D CA 0.652 54.766 54.000 0.190 0.000 0.841 74 D CB -0.321 40.564 40.800 0.143 0.000 0.953 74 D HN 0.517 nan 8.370 nan 0.000 0.478 75 F N 1.506 121.549 119.950 0.154 0.000 2.146 75 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 75 F C 2.260 178.288 175.800 0.381 0.000 1.096 75 F CA 1.478 59.617 58.000 0.231 0.000 1.275 75 F CB -0.772 38.339 39.000 0.185 0.000 1.008 75 F HN -0.028 nan 8.300 nan 0.000 0.480 76 G N 0.216 109.251 108.800 0.392 0.000 2.418 76 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.217 76 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.217 76 G C 1.828 176.954 174.900 0.377 0.000 1.158 76 G CA 0.852 46.211 45.100 0.431 0.000 0.771 76 G HN 0.356 nan 8.290 nan 0.000 0.545 77 K N -0.070 120.500 120.400 0.282 0.000 2.057 77 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 77 K C 2.424 179.151 176.600 0.211 0.000 1.049 77 K CA 0.997 57.421 56.287 0.227 0.000 0.931 77 K CB -0.236 32.359 32.500 0.159 0.000 0.714 77 K HN 0.322 nan 8.250 nan 0.000 0.440 78 I N 0.236 120.935 120.570 0.216 0.000 2.315 78 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 78 I C 2.227 178.415 176.117 0.119 0.000 1.117 78 I CA 1.013 62.421 61.300 0.179 0.000 1.404 78 I CB -0.197 37.940 38.000 0.228 0.000 1.071 78 I HN 0.074 nan 8.210 nan 0.000 0.419 79 F N 1.763 121.642 119.950 -0.119 0.000 2.102 79 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 79 F C 2.557 178.249 175.800 -0.180 0.000 1.105 79 F CA 2.051 59.813 58.000 -0.395 0.000 1.239 79 F CB -0.538 37.720 39.000 -1.236 0.000 0.991 79 F HN -0.069 nan 8.300 nan 0.000 0.474 80 T N 1.605 116.270 114.554 0.185 0.000 2.720 80 T HA -0.225 4.124 4.350 -0.000 0.000 0.268 80 T C 2.095 176.863 174.700 0.113 0.000 1.037 80 T CA 2.059 64.317 62.100 0.264 0.000 1.144 80 T CB -0.554 68.576 68.868 0.436 0.000 0.864 80 T HN 0.295 nan 8.240 nan 0.000 0.444 81 I N 0.682 121.315 120.570 0.104 0.000 2.163 81 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 81 I C 2.127 178.338 176.117 0.157 0.000 1.085 81 I CA 0.952 62.327 61.300 0.124 0.000 1.347 81 I CB -0.315 37.778 38.000 0.155 0.000 1.044 81 I HN 0.180 nan 8.210 nan 0.000 0.408 82 L N -0.634 120.614 121.223 0.043 0.000 2.141 82 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 82 L C 2.457 179.281 176.870 -0.077 0.000 1.094 82 L CA 1.783 56.629 54.840 0.010 0.000 0.763 82 L CB -1.680 40.304 42.059 -0.125 0.000 0.908 82 L HN 0.272 nan 8.230 nan 0.000 0.437 83 Y N 0.713 120.771 120.300 -0.403 0.000 2.165 83 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 83 Y C 2.599 178.347 175.900 -0.254 0.000 1.155 83 Y CA 1.408 59.251 58.100 -0.429 0.000 1.164 83 Y CB -0.205 37.970 38.460 -0.475 0.000 0.978 83 Y HN 0.054 nan 8.280 nan 0.000 0.513 84 I N -1.266 119.217 120.570 -0.144 0.000 2.226 84 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 84 I C 1.877 177.728 176.117 -0.442 0.000 1.100 84 I CA 1.474 62.580 61.300 -0.324 0.000 1.374 84 I CB -0.470 37.308 38.000 -0.370 0.000 1.057 84 I HN 0.101 nan 8.210 nan 0.000 0.413 85 F N 0.288 120.121 119.950 -0.196 0.000 2.325 85 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 85 F C 2.272 177.922 175.800 -0.250 0.000 1.090 85 F CA 0.980 58.855 58.000 -0.208 0.000 1.392 85 F CB -0.328 38.579 39.000 -0.154 0.000 1.053 85 F HN -0.032 nan 8.300 nan 0.000 0.521 86 I N -0.421 120.065 120.570 -0.139 0.000 2.252 86 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 86 I C 2.783 178.734 176.117 -0.275 0.000 1.102 86 I CA 1.416 62.590 61.300 -0.211 0.000 1.385 86 I CB -1.127 36.700 38.000 -0.289 0.000 1.064 86 I HN 0.183 nan 8.210 nan 0.000 0.414 87 G N 1.604 110.185 108.800 -0.366 0.000 2.446 87 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 87 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 87 G C 1.570 176.288 174.900 -0.302 0.000 1.168 87 G CA 0.522 45.416 45.100 -0.342 0.000 0.771 87 G HN 0.177 nan 8.290 nan 0.000 0.551 88 I N 1.913 122.261 120.570 -0.369 0.000 2.226 88 I HA -0.079 4.090 4.170 -0.000 0.000 0.245 88 I C 3.044 178.803 176.117 -0.596 0.000 1.100 88 I CA 1.282 62.267 61.300 -0.527 0.000 1.374 88 I CB -1.643 36.006 38.000 -0.584 0.000 1.057 88 I HN 0.230 nan 8.210 nan 0.000 0.413 89 G N 1.083 109.671 108.800 -0.353 0.000 2.440 89 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 89 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 89 G C 1.662 176.480 174.900 -0.137 0.000 1.154 89 G CA 0.338 45.312 45.100 -0.210 0.000 0.767 89 G HN 0.193 nan 8.290 nan 0.000 0.552 90 L N 0.639 121.772 121.223 -0.150 0.000 2.017 90 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 90 L C 3.201 180.104 176.870 0.056 0.000 1.073 90 L CA 0.864 55.648 54.840 -0.093 0.000 0.745 90 L CB -0.998 41.011 42.059 -0.082 0.000 0.894 90 L HN 0.127 nan 8.230 nan 0.000 0.432 91 V N -0.909 119.031 119.914 0.043 0.000 2.332 91 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 91 V C 2.409 178.682 176.094 0.299 0.000 1.055 91 V CA 1.733 64.130 62.300 0.161 0.000 1.038 91 V CB -0.760 31.077 31.823 0.023 0.000 0.651 91 V HN 0.305 nan 8.190 nan 0.000 0.450 92 F N 0.889 120.865 119.950 0.043 0.000 2.161 92 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 92 F C 2.485 178.314 175.800 0.049 0.000 1.089 92 F CA 0.811 58.838 58.000 0.046 0.000 1.282 92 F CB -0.638 38.376 39.000 0.024 0.000 1.010 92 F HN 0.331 nan 8.300 nan 0.000 0.485 93 G N 0.134 109.036 108.800 0.169 0.000 2.421 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 93 G C 1.354 176.242 174.900 -0.019 0.000 1.171 93 G CA 0.571 45.658 45.100 -0.021 0.000 0.775 93 G HN 0.187 nan 8.290 nan 0.000 0.543 94 F N 0.797 120.747 119.950 0.000 0.000 2.134 94 F HA 0.060 4.586 4.527 -0.000 0.000 0.299 94 F C 2.641 178.474 175.800 0.056 0.000 1.097 94 F CA 0.782 58.770 58.000 -0.020 0.000 1.264 94 F CB -0.289 38.672 39.000 -0.066 0.000 1.001 94 F HN 0.051 nan 8.300 nan 0.000 0.479 95 I N -0.967 119.772 120.570 0.282 0.000 2.142 95 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 95 I C 2.692 178.892 176.117 0.138 0.000 1.078 95 I CA 1.649 63.058 61.300 0.181 0.000 1.343 95 I CB -0.644 37.449 38.000 0.156 0.000 1.046 95 I HN 0.218 nan 8.210 nan 0.000 0.405 96 H N 1.589 120.688 119.070 0.049 0.000 2.352 96 H HA -0.229 4.327 4.556 -0.000 0.000 0.299 96 H C 2.101 177.440 175.328 0.019 0.000 1.097 96 H CA 1.969 58.022 56.048 0.009 0.000 1.311 96 H CB 0.101 29.859 29.762 -0.006 0.000 1.377 96 H HN 0.083 nan 8.280 nan 0.000 0.504 97 K N 0.757 121.308 120.400 0.252 0.000 2.057 97 K HA -0.037 4.282 4.320 -0.000 0.000 0.207 97 K C 2.612 179.292 176.600 0.132 0.000 1.049 97 K CA 1.032 57.434 56.287 0.191 0.000 0.931 97 K CB -0.481 32.104 32.500 0.142 0.000 0.714 97 K HN 0.316 nan 8.250 nan 0.000 0.440 98 L N -0.418 120.883 121.223 0.130 0.000 2.291 98 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 98 L C 2.039 178.925 176.870 0.026 0.000 1.120 98 L CA 0.910 55.804 54.840 0.089 0.000 0.799 98 L CB -0.330 41.788 42.059 0.100 0.000 0.925 98 L HN 0.191 nan 8.230 nan 0.000 0.446 99 A N -1.121 121.688 122.820 -0.018 0.000 2.178 99 A HA 0.062 4.382 4.320 -0.000 0.000 0.211 99 A C 2.161 179.684 177.584 -0.101 0.000 1.157 99 A CA 0.422 52.410 52.037 -0.082 0.000 0.780 99 A CB -0.046 18.862 19.000 -0.153 0.000 0.828 99 A HN 0.161 nan 8.150 nan 0.000 0.476 100 V N 0.281 120.155 119.914 -0.067 0.000 2.500 100 V HA -0.118 4.001 4.120 -0.000 0.000 0.243 100 V C 1.920 178.012 176.094 -0.003 0.000 1.039 100 V CA 1.862 64.141 62.300 -0.035 0.000 1.053 100 V CB -0.595 31.254 31.823 0.043 0.000 0.695 100 V HN 0.538 nan 8.190 nan 0.000 0.463 101 N N 0.054 118.763 118.700 0.015 0.000 2.396 101 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 101 N C 0.932 176.442 175.510 0.001 0.000 1.028 101 N CA 0.527 53.586 53.050 0.014 0.000 0.893 101 N CB -0.045 38.456 38.487 0.024 0.000 0.967 101 N HN 0.313 nan 8.380 nan 0.000 0.440 102 V N 0.896 120.806 119.914 -0.007 0.000 2.743 102 V HA 0.155 4.274 4.120 -0.000 0.000 0.356 102 V C -0.359 175.724 176.094 -0.017 0.000 1.594 102 V CA 0.450 62.743 62.300 -0.012 0.000 1.652 102 V CB -1.075 30.739 31.823 -0.015 0.000 1.389 102 V HN 0.211 nan 8.190 nan 0.000 0.514 103 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 103 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 103 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 103 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481