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_A DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGAGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQL 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 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 0.559 121.827 121.223 0.076 0.000 2.179 2 L HA 0.055 4.395 4.340 0.000 0.000 0.208 2 L C 2.128 179.044 176.870 0.077 0.000 1.096 2 L CA 2.573 57.454 54.840 0.068 0.000 0.779 2 L CB -0.479 41.603 42.059 0.039 0.000 0.922 2 L HN 0.605 nan 8.230 nan 0.000 0.443 3 S N -0.012 115.739 115.700 0.085 0.000 2.355 3 S HA -0.197 4.273 4.470 0.000 0.000 0.222 3 S C 1.714 176.367 174.600 0.088 0.000 1.031 3 S CA 1.366 59.608 58.200 0.070 0.000 0.993 3 S CB -0.442 62.799 63.200 0.069 0.000 0.859 3 S HN 0.495 nan 8.310 nan 0.000 0.453 4 F N 2.547 122.494 119.950 -0.005 0.000 2.043 4 F HA -0.194 4.333 4.527 0.000 0.000 0.297 4 F C 1.930 177.726 175.800 -0.007 0.000 1.118 4 F CA 1.447 59.444 58.000 -0.005 0.000 1.202 4 F CB -0.363 38.635 39.000 -0.005 0.000 0.965 4 F HN 0.114 nan 8.300 nan 0.000 0.482 5 L N -0.071 121.247 121.223 0.158 0.000 2.083 5 L HA -0.225 4.115 4.340 0.000 0.000 0.209 5 L C 2.456 179.303 176.870 -0.037 0.000 1.083 5 L CA 1.590 56.461 54.840 0.052 0.000 0.752 5 L CB -1.481 40.636 42.059 0.097 0.000 0.899 5 L HN 0.322 nan 8.230 nan 0.000 0.433 6 L N -1.124 120.086 121.223 -0.023 0.000 2.156 6 L HA -0.148 4.192 4.340 0.000 0.000 0.208 6 L C 2.445 179.272 176.870 -0.071 0.000 1.095 6 L CA 1.004 55.822 54.840 -0.036 0.000 0.770 6 L CB -0.653 41.397 42.059 -0.015 0.000 0.914 6 L HN 0.255 nan 8.230 nan 0.000 0.439 7 T N 0.115 114.604 114.554 -0.108 0.000 2.770 7 T HA -0.141 4.209 4.350 0.000 0.000 0.263 7 T C 1.949 176.537 174.700 -0.187 0.000 1.039 7 T CA 0.795 62.812 62.100 -0.138 0.000 1.142 7 T CB -0.170 68.601 68.868 -0.161 0.000 0.868 7 T HN 0.198 nan 8.240 nan 0.000 0.435 8 L N 0.749 121.801 121.223 -0.286 0.000 2.043 8 L HA -0.179 4.161 4.340 0.000 0.000 0.212 8 L C 2.548 179.327 176.870 -0.151 0.000 1.075 8 L CA 1.563 56.236 54.840 -0.279 0.000 0.752 8 L CB -0.226 41.630 42.059 -0.339 0.000 0.891 8 L HN 0.133 nan 8.230 nan 0.000 0.432 9 K N -0.350 119.983 120.400 -0.112 0.000 2.057 9 K HA -0.216 4.104 4.320 0.000 0.000 0.206 9 K C 2.091 178.649 176.600 -0.070 0.000 1.050 9 K CA 1.278 57.520 56.287 -0.076 0.000 0.935 9 K CB -0.349 32.119 32.500 -0.054 0.000 0.715 9 K HN 0.359 nan 8.250 nan 0.000 0.439 10 R N 0.646 121.103 120.500 -0.071 0.000 2.066 10 R HA -0.017 4.323 4.340 0.000 0.000 0.232 10 R C 2.397 178.661 176.300 -0.060 0.000 1.131 10 R CA 1.331 57.397 56.100 -0.058 0.000 0.955 10 R CB -0.090 30.178 30.300 -0.054 0.000 0.851 10 R HN 0.088 nan 8.270 nan 0.000 0.432 11 M N 0.171 119.726 119.600 -0.075 0.000 2.117 11 M HA -0.171 4.309 4.480 0.000 0.000 0.262 11 M C 2.032 178.296 176.300 -0.061 0.000 1.065 11 M CA 1.233 56.493 55.300 -0.066 0.000 1.114 11 M CB -0.196 32.353 32.600 -0.085 0.000 1.361 11 M HN 0.137 nan 8.290 nan 0.000 0.408 12 L N 0.029 121.207 121.223 -0.075 0.000 2.131 12 L HA -0.150 4.190 4.340 0.000 0.000 0.210 12 L C 2.434 179.257 176.870 -0.077 0.000 1.092 12 L CA 1.802 56.594 54.840 -0.080 0.000 0.759 12 L CB -0.735 41.272 42.059 -0.087 0.000 0.903 12 L HN 0.182 nan 8.230 nan 0.000 0.435 13 R N -1.248 119.213 120.500 -0.065 0.000 2.066 13 R HA -0.071 4.269 4.340 0.000 0.000 0.232 13 R C 2.310 178.584 176.300 -0.045 0.000 1.131 13 R CA 1.226 57.292 56.100 -0.057 0.000 0.955 13 R CB -0.532 29.740 30.300 -0.047 0.000 0.851 13 R HN 0.363 nan 8.270 nan 0.000 0.432 14 A N 0.358 123.156 122.820 -0.037 0.000 1.940 14 A HA -0.259 4.061 4.320 0.000 0.000 0.219 14 A C 2.371 179.947 177.584 -0.012 0.000 1.176 14 A CA 1.744 53.767 52.037 -0.023 0.000 0.631 14 A CB -1.133 17.856 19.000 -0.020 0.000 0.814 14 A HN 0.580 nan 8.150 nan 0.000 0.446 15 C N -0.469 118.825 119.300 -0.010 0.000 2.436 15 C HA -0.025 4.435 4.460 0.000 0.000 0.277 15 C C 2.634 177.658 174.990 0.057 0.000 1.241 15 C CA 1.182 60.221 59.018 0.035 0.000 1.721 15 C CB -1.513 26.234 27.740 0.012 0.000 2.043 15 C HN 0.596 nan 8.230 nan 0.000 0.472 16 L N 0.844 122.036 121.223 -0.051 0.000 2.131 16 L HA -0.101 4.240 4.340 0.000 0.000 0.210 16 L C 2.794 179.670 176.870 0.011 0.000 1.092 16 L CA 1.626 56.416 54.840 -0.084 0.000 0.759 16 L CB -0.839 41.129 42.059 -0.151 0.000 0.903 16 L HN 0.350 nan 8.230 nan 0.000 0.435 17 R N 1.331 121.825 120.500 -0.010 0.000 2.096 17 R HA -0.116 4.224 4.340 0.000 0.000 0.235 17 R C 2.089 178.374 176.300 -0.025 0.000 1.127 17 R CA 1.671 57.763 56.100 -0.013 0.000 0.968 17 R CB -0.570 29.718 30.300 -0.020 0.000 0.861 17 R HN 0.275 nan 8.270 nan 0.000 0.440 18 A N -0.685 122.102 122.820 -0.054 0.000 2.119 18 A HA -0.070 4.250 4.320 0.000 0.000 0.217 18 A C 1.732 179.069 177.584 -0.412 0.000 1.153 18 A CA 0.697 52.617 52.037 -0.195 0.000 0.692 18 A CB -0.951 17.909 19.000 -0.234 0.000 0.799 18 A HN 0.578 nan 8.150 nan 0.000 0.458 19 W N 0.545 121.555 121.300 -0.483 0.000 3.077 19 W HA 0.046 4.707 4.660 0.000 0.000 0.245 19 W C 0.992 177.387 176.519 -0.208 0.000 1.316 19 W CA 0.752 57.828 57.345 -0.448 0.000 1.537 19 W CB 0.140 29.404 29.460 -0.327 0.000 1.131 19 W HN 0.426 nan 8.180 nan 0.000 0.695 20 K N -0.608 119.784 120.400 -0.013 0.000 2.352 20 K HA -0.022 4.298 4.320 0.000 0.000 0.194 20 K C 0.569 177.168 176.600 -0.002 0.000 1.038 20 K CA -0.006 56.287 56.287 0.011 0.000 1.023 20 K CB 0.048 32.554 32.500 0.011 0.000 0.840 20 K HN -0.167 nan 8.250 nan 0.000 0.519 21 D N 1.916 122.298 120.400 -0.030 0.000 2.401 21 D HA -0.045 4.595 4.640 0.000 0.000 0.254 21 D C 0.652 176.980 176.300 0.047 0.000 1.192 21 D CA 0.285 54.293 54.000 0.013 0.000 0.885 21 D CB 0.985 41.805 40.800 0.032 0.000 1.147 21 D HN -0.151 nan 8.370 nan 0.000 0.478 22 K N 3.398 123.820 120.400 0.038 0.000 2.147 22 K HA -0.134 4.186 4.320 0.000 0.000 0.205 22 K C 1.613 178.234 176.600 0.035 0.000 1.049 22 K CA 1.010 57.320 56.287 0.039 0.000 0.936 22 K CB 0.087 32.602 32.500 0.026 0.000 0.722 22 K HN 0.622 nan 8.250 nan 0.000 0.446 23 E N -0.407 119.810 120.200 0.028 0.000 2.107 23 E HA -0.133 4.217 4.350 0.000 0.000 0.191 23 E C 1.840 178.414 176.600 -0.043 0.000 0.982 23 E CA 0.559 56.951 56.400 -0.013 0.000 0.809 23 E CB -0.205 29.487 29.700 -0.013 0.000 0.756 23 E HN 0.177 nan 8.360 nan 0.000 0.459 24 F N 2.269 122.136 119.950 -0.137 0.000 2.186 24 F HA -0.159 4.368 4.527 0.000 0.000 0.299 24 F C 2.221 177.929 175.800 -0.153 0.000 1.090 24 F CA 1.480 59.373 58.000 -0.179 0.000 1.307 24 F CB -0.020 38.875 39.000 -0.175 0.000 1.019 24 F HN -0.095 nan 8.300 nan 0.000 0.489 25 Q N -0.461 119.451 119.800 0.186 0.000 2.084 25 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 25 Q C 2.324 178.387 176.000 0.105 0.000 0.978 25 Q CA 1.906 57.805 55.803 0.159 0.000 0.844 25 Q CB -0.349 28.457 28.738 0.114 0.000 0.898 25 Q HN 0.335 nan 8.270 nan 0.000 0.426 26 V N 0.994 120.913 119.914 0.009 0.000 2.261 26 V HA -0.277 3.843 4.120 0.000 0.000 0.246 26 V C 2.206 178.231 176.094 -0.114 0.000 1.047 26 V CA 1.589 63.867 62.300 -0.038 0.000 1.015 26 V CB -0.557 31.229 31.823 -0.061 0.000 0.642 26 V HN 0.362 nan 8.190 nan 0.000 0.446 27 L N -1.132 119.929 121.223 -0.270 0.000 2.013 27 L HA -0.246 4.094 4.340 0.000 0.000 0.212 27 L C 2.403 179.138 176.870 -0.224 0.000 1.073 27 L CA 2.090 56.640 54.840 -0.483 0.000 0.753 27 L CB -0.694 40.619 42.059 -1.242 0.000 0.890 27 L HN 0.368 nan 8.230 nan 0.000 0.432 28 F N 0.229 120.035 119.950 -0.239 0.000 2.075 28 F HA -0.207 4.320 4.527 0.000 0.000 0.297 28 F C 2.304 178.106 175.800 0.004 0.000 1.113 28 F CA 1.642 59.618 58.000 -0.039 0.000 1.218 28 F CB -0.382 38.606 39.000 -0.020 0.000 0.984 28 F HN -0.266 nan 8.300 nan 0.000 0.472 29 V N 0.121 120.022 119.914 -0.020 0.000 2.343 29 V HA -0.286 3.834 4.120 0.000 0.000 0.247 29 V C 2.408 178.419 176.094 -0.138 0.000 1.051 29 V CA 1.520 63.766 62.300 -0.090 0.000 1.036 29 V CB -0.769 31.076 31.823 0.037 0.000 0.654 29 V HN 0.305 nan 8.190 nan 0.000 0.451 30 L N -0.025 121.130 121.223 -0.113 0.000 2.083 30 L HA -0.148 4.192 4.340 0.000 0.000 0.209 30 L C 2.553 179.348 176.870 -0.124 0.000 1.083 30 L CA 2.269 57.045 54.840 -0.107 0.000 0.752 30 L CB -1.244 40.744 42.059 -0.118 0.000 0.899 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 T N -0.607 113.852 114.554 -0.158 0.000 2.777 31 T HA -0.093 4.257 4.350 0.000 0.000 0.266 31 T C 1.935 176.524 174.700 -0.185 0.000 1.040 31 T CA 1.014 63.022 62.100 -0.152 0.000 1.141 31 T CB -0.050 68.751 68.868 -0.112 0.000 0.868 31 T HN 0.069 nan 8.240 nan 0.000 0.444 32 I N 0.926 121.314 120.570 -0.303 0.000 2.252 32 I HA -0.046 4.124 4.170 0.000 0.000 0.245 32 I C 2.209 178.272 176.117 -0.090 0.000 1.102 32 I CA 0.980 62.138 61.300 -0.236 0.000 1.385 32 I CB -1.290 36.515 38.000 -0.326 0.000 1.064 32 I HN 0.205 nan 8.210 nan 0.000 0.414 33 L N 0.527 121.704 121.223 -0.077 0.000 2.046 33 L HA -0.174 4.166 4.340 0.000 0.000 0.208 33 L C 2.594 179.484 176.870 0.034 0.000 1.077 33 L CA 1.870 56.703 54.840 -0.013 0.000 0.747 33 L CB -1.339 40.711 42.059 -0.015 0.000 0.896 33 L HN 0.203 nan 8.230 nan 0.000 0.432 34 T N -0.714 113.851 114.554 0.017 0.000 2.777 34 T HA -0.132 4.218 4.350 0.000 0.000 0.266 34 T C 1.988 176.821 174.700 0.221 0.000 1.040 34 T CA 1.074 63.227 62.100 0.088 0.000 1.141 34 T CB -0.220 68.615 68.868 -0.054 0.000 0.868 34 T HN 0.192 nan 8.240 nan 0.000 0.444 35 L N 0.150 121.451 121.223 0.130 0.000 2.141 35 L HA 0.025 4.365 4.340 0.000 0.000 0.209 35 L C 2.316 179.288 176.870 0.171 0.000 1.094 35 L CA 1.010 55.960 54.840 0.183 0.000 0.763 35 L CB -0.464 41.642 42.059 0.078 0.000 0.908 35 L HN 0.289 nan 8.230 nan 0.000 0.437 36 I N -1.185 119.454 120.570 0.114 0.000 2.333 36 I HA -0.203 3.967 4.170 0.000 0.000 0.246 36 I C 2.543 178.726 176.117 0.110 0.000 1.106 36 I CA 0.800 62.156 61.300 0.093 0.000 1.411 36 I CB -0.164 37.872 38.000 0.059 0.000 1.082 36 I HN 0.136 nan 8.210 nan 0.000 0.420 37 S N 1.016 116.800 115.700 0.140 0.000 2.356 37 S HA -0.141 4.329 4.470 0.000 0.000 0.223 37 S C 2.166 176.850 174.600 0.140 0.000 1.032 37 S CA 1.471 59.762 58.200 0.152 0.000 1.005 37 S CB -0.892 62.434 63.200 0.210 0.000 0.867 37 S HN 0.623 nan 8.310 nan 0.000 0.449 38 G N 1.490 110.416 108.800 0.210 0.000 2.446 38 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 38 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 38 G C 1.471 176.454 174.900 0.139 0.000 1.168 38 G CA 1.580 46.718 45.100 0.063 0.000 0.771 38 G HN 0.499 nan 8.290 nan 0.000 0.551 39 T N 1.369 116.028 114.554 0.175 0.000 2.684 39 T HA -0.081 4.269 4.350 0.000 0.000 0.267 39 T C 2.381 177.126 174.700 0.075 0.000 1.036 39 T CA 1.134 63.327 62.100 0.155 0.000 1.148 39 T CB -0.172 68.766 68.868 0.116 0.000 0.863 39 T HN 0.254 nan 8.240 nan 0.000 0.436 40 I N 0.129 120.718 120.570 0.032 0.000 2.142 40 I HA -0.135 4.035 4.170 0.000 0.000 0.240 40 I C 2.126 178.169 176.117 -0.122 0.000 1.078 40 I CA 1.400 62.684 61.300 -0.026 0.000 1.343 40 I CB -0.407 37.589 38.000 -0.007 0.000 1.046 40 I HN 0.147 nan 8.210 nan 0.000 0.405 41 F N 1.263 120.989 119.950 -0.373 0.000 2.026 41 F HA -0.330 4.197 4.527 0.000 0.000 0.296 41 F C 2.444 177.877 175.800 -0.611 0.000 1.133 41 F CA 1.845 59.428 58.000 -0.695 0.000 1.188 41 F CB -0.701 37.442 39.000 -1.428 0.000 0.968 41 F HN -0.039 nan 8.300 nan 0.000 0.476 42 Y N 0.430 120.658 120.300 -0.119 0.000 2.256 42 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 42 Y C 2.933 178.710 175.900 -0.206 0.000 1.155 42 Y CA 1.315 59.343 58.100 -0.121 0.000 1.203 42 Y CB -0.800 37.694 38.460 0.057 0.000 0.980 42 Y HN 0.240 nan 8.280 nan 0.000 0.530 43 S N -1.514 114.162 115.700 -0.040 0.000 2.387 43 S HA -0.147 4.323 4.470 0.000 0.000 0.226 43 S C 1.867 176.380 174.600 -0.144 0.000 1.026 43 S CA 1.456 59.611 58.200 -0.076 0.000 0.972 43 S CB -0.832 62.340 63.200 -0.048 0.000 0.814 43 S HN 0.331 nan 8.310 nan 0.000 0.477 44 T N 2.298 116.715 114.554 -0.228 0.000 2.668 44 T HA 0.064 4.414 4.350 0.000 0.000 0.258 44 T C 1.972 176.480 174.700 -0.320 0.000 1.051 44 T CA 1.498 63.443 62.100 -0.258 0.000 1.155 44 T CB -0.521 68.173 68.868 -0.290 0.000 0.864 44 T HN 0.266 nan 8.240 nan 0.000 0.413 45 V N 1.549 121.116 119.914 -0.579 0.000 2.453 45 V HA -0.024 4.096 4.120 0.000 0.000 0.247 45 V C 2.314 178.236 176.094 -0.287 0.000 1.048 45 V CA 1.360 63.320 62.300 -0.567 0.000 1.049 45 V CB -0.390 30.683 31.823 -1.250 0.000 0.672 45 V HN 0.404 nan 8.190 nan 0.000 0.457 46 E N -0.180 119.894 120.200 -0.211 0.000 2.472 46 E HA 0.178 4.528 4.350 0.000 0.000 0.196 46 E C 1.711 178.288 176.600 -0.038 0.000 1.033 46 E CA 0.741 57.131 56.400 -0.017 0.000 0.886 46 E CB 0.444 30.244 29.700 0.166 0.000 0.944 46 E HN 0.612 nan 8.360 nan 0.000 0.492 47 G N 2.030 110.776 108.800 -0.090 0.000 2.198 47 G HA2 -0.291 3.670 3.960 0.000 0.000 0.260 47 G HA3 -0.291 3.670 3.960 0.000 0.000 0.260 47 G C 0.208 175.053 174.900 -0.092 0.000 1.025 47 G CA 0.321 45.373 45.100 -0.080 0.000 0.769 47 G HN 0.188 nan 8.290 nan 0.000 0.507 48 L N -0.706 120.447 121.223 -0.117 0.000 2.375 48 L HA 0.475 4.815 4.340 0.000 0.000 0.271 48 L C 1.390 178.196 176.870 -0.106 0.000 1.107 48 L CA -1.068 53.674 54.840 -0.164 0.000 0.806 48 L CB 0.862 42.767 42.059 -0.256 0.000 1.146 48 L HN 0.229 nan 8.230 nan 0.000 0.447 49 R N 2.629 123.067 120.500 -0.105 0.000 2.570 49 R HA 0.015 4.355 4.340 0.000 0.000 0.277 49 R C -1.578 174.694 176.300 -0.046 0.000 1.039 49 R CA -0.904 55.155 56.100 -0.068 0.000 1.065 49 R CB 0.688 30.946 30.300 -0.069 0.000 0.964 49 R HN 0.292 nan 8.270 nan 0.000 0.428 50 P HA -0.280 nan 4.420 nan 0.000 0.218 50 P C 1.028 178.343 177.300 0.024 0.000 1.154 50 P CA 1.404 64.506 63.100 0.004 0.000 0.872 50 P CB -0.046 31.657 31.700 0.005 0.000 0.790 51 I N -1.024 119.554 120.570 0.014 0.000 2.493 51 I HA -0.201 3.969 4.170 0.000 0.000 0.254 51 I C 1.076 177.224 176.117 0.051 0.000 1.160 51 I CA 1.684 63.005 61.300 0.035 0.000 1.445 51 I CB -0.102 37.906 38.000 0.014 0.000 1.086 51 I HN -0.112 nan 8.210 nan 0.000 0.433 52 D N 0.941 121.339 120.400 -0.003 0.000 2.249 52 D HA 0.001 4.641 4.640 0.000 0.000 0.205 52 D C 2.157 178.475 176.300 0.029 0.000 0.962 52 D CA 1.097 55.080 54.000 -0.028 0.000 0.860 52 D CB 0.116 40.820 40.800 -0.160 0.000 0.955 52 D HN 0.440 nan 8.370 nan 0.000 0.505 53 A N 0.757 123.599 122.820 0.037 0.000 1.968 53 A HA -0.072 4.249 4.320 0.000 0.000 0.217 53 A C 2.077 179.781 177.584 0.199 0.000 1.169 53 A CA 0.649 52.759 52.037 0.121 0.000 0.638 53 A CB -0.413 18.665 19.000 0.130 0.000 0.812 53 A HN 0.209 nan 8.150 nan 0.000 0.446 54 L N -1.745 119.574 121.223 0.161 0.000 2.109 54 L HA -0.044 4.296 4.340 0.000 0.000 0.207 54 L C 2.211 179.174 176.870 0.155 0.000 1.086 54 L CA 2.028 56.962 54.840 0.157 0.000 0.760 54 L CB -0.918 41.215 42.059 0.122 0.000 0.910 54 L HN 0.501 nan 8.230 nan 0.000 0.437 55 Y N -0.869 119.466 120.300 0.059 0.000 2.114 55 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 55 Y C 2.383 178.322 175.900 0.064 0.000 1.143 55 Y CA 2.266 60.395 58.100 0.049 0.000 1.135 55 Y CB -0.562 37.917 38.460 0.032 0.000 0.980 55 Y HN 0.280 nan 8.280 nan 0.000 0.499 56 F N 0.221 120.218 119.950 0.078 0.000 2.171 56 F HA -0.174 4.353 4.527 0.000 0.000 0.300 56 F C 2.415 178.166 175.800 -0.082 0.000 1.090 56 F CA 1.812 59.783 58.000 -0.048 0.000 1.293 56 F CB -0.722 38.159 39.000 -0.199 0.000 1.013 56 F HN -0.010 nan 8.300 nan 0.000 0.486 57 S N -0.197 115.511 115.700 0.013 0.000 2.356 57 S HA -0.172 4.299 4.470 0.000 0.000 0.223 57 S C 2.224 176.874 174.600 0.082 0.000 1.032 57 S CA 1.420 59.713 58.200 0.155 0.000 1.005 57 S CB -0.667 62.717 63.200 0.306 0.000 0.867 57 S HN 0.242 nan 8.310 nan 0.000 0.449 58 V N 2.165 122.055 119.914 -0.040 0.000 2.237 58 V HA -0.161 3.959 4.120 0.000 0.000 0.245 58 V C 2.533 178.495 176.094 -0.221 0.000 1.046 58 V CA 1.877 64.106 62.300 -0.118 0.000 1.007 58 V CB -0.989 30.746 31.823 -0.146 0.000 0.638 58 V HN 0.576 nan 8.190 nan 0.000 0.445 59 V N -2.169 117.530 119.914 -0.359 0.000 2.720 59 V HA -0.193 3.927 4.120 0.000 0.000 0.256 59 V C 2.029 177.943 176.094 -0.300 0.000 1.082 59 V CA 2.442 64.537 62.300 -0.342 0.000 1.101 59 V CB -1.237 30.349 31.823 -0.396 0.000 0.693 59 V HN 0.566 nan 8.190 nan 0.000 0.479 60 T N 0.715 115.048 114.554 -0.369 0.000 2.852 60 T HA 0.096 4.447 4.350 0.000 0.000 0.256 60 T C 1.718 176.291 174.700 -0.211 0.000 1.038 60 T CA 1.595 63.488 62.100 -0.345 0.000 1.141 60 T CB -0.234 68.332 68.868 -0.505 0.000 0.869 60 T HN 0.409 nan 8.240 nan 0.000 0.439 61 L N 1.944 123.067 121.223 -0.167 0.000 2.275 61 L HA 0.006 4.346 4.340 0.000 0.000 0.215 61 L C 2.319 179.048 176.870 -0.235 0.000 1.119 61 L CA 1.358 56.035 54.840 -0.271 0.000 0.790 61 L CB -0.515 41.357 42.059 -0.312 0.000 0.919 61 L HN 0.386 nan 8.230 nan 0.000 0.443 62 T N -5.769 108.669 114.554 -0.193 0.000 3.086 62 T HA 0.066 4.416 4.350 0.000 0.000 0.250 62 T C 1.089 175.695 174.700 -0.156 0.000 1.074 62 T CA 0.612 62.612 62.100 -0.167 0.000 0.988 62 T CB -0.439 68.344 68.868 -0.143 0.000 0.988 62 T HN 0.455 nan 8.240 nan 0.000 0.530 63 T N -1.327 113.123 114.554 -0.172 0.000 6.386 63 T HA -0.275 4.075 4.350 0.000 0.000 0.278 63 T C 1.137 175.766 174.700 -0.118 0.000 2.163 63 T CA 0.793 62.802 62.100 -0.151 0.000 3.541 63 T CB -2.702 66.083 68.868 -0.137 0.000 1.383 63 T HN 0.344 nan 8.240 nan 0.000 1.186 64 V N 1.510 121.350 119.914 -0.124 0.000 2.261 64 V HA 0.342 4.462 4.120 0.000 0.000 0.246 64 V C 2.164 178.210 176.094 -0.081 0.000 1.047 64 V CA 2.296 64.539 62.300 -0.096 0.000 1.015 64 V CB -1.388 30.367 31.823 -0.114 0.000 0.642 64 V HN 2.133 nan 8.190 nan 0.000 0.446 65 G N -0.886 107.848 108.800 -0.110 0.000 2.895 65 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 65 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 65 G C -0.466 174.432 174.900 -0.004 0.000 1.108 65 G CA -0.557 44.502 45.100 -0.069 0.000 0.761 65 G HN 1.095 nan 8.290 nan 0.000 0.611 66 A N 0.923 123.788 122.820 0.075 0.000 2.363 66 A HA 0.780 5.100 4.320 0.000 0.000 0.270 66 A C 1.583 179.288 177.584 0.202 0.000 1.121 66 A CA 0.912 53.090 52.037 0.235 0.000 0.800 66 A CB 1.115 20.417 19.000 0.504 0.000 1.052 66 A HN 2.338 nan 8.150 nan 0.000 0.493 67 G N 0.590 109.510 108.800 0.200 0.000 2.623 67 G HA2 0.002 3.962 3.960 0.000 0.000 0.214 67 G HA3 0.002 3.962 3.960 0.000 0.000 0.214 67 G C 0.556 175.532 174.900 0.127 0.000 1.138 67 G CA 0.334 45.516 45.100 0.136 0.000 0.794 67 G HN 0.694 nan 8.290 nan 0.000 0.535 68 N N -1.154 117.648 118.700 0.171 0.000 2.167 68 N HA 0.197 4.937 4.740 0.000 0.000 0.234 68 N C -1.400 174.235 175.510 0.209 0.000 1.312 68 N CA -0.264 52.871 53.050 0.143 0.000 0.861 68 N CB 1.315 39.864 38.487 0.103 0.000 1.217 68 N HN 0.257 nan 8.380 nan 0.000 0.504 69 F N 1.833 121.818 119.950 0.058 0.000 2.591 69 F HA 0.567 5.094 4.527 0.000 0.000 0.309 69 F C -1.191 174.593 175.800 -0.027 0.000 1.098 69 F CA -0.649 57.329 58.000 -0.036 0.000 0.937 69 F CB 1.657 40.578 39.000 -0.132 0.000 1.250 69 F HN -0.086 nan 8.300 nan 0.000 0.447 70 S N 4.971 119.954 115.700 -1.194 0.000 2.546 70 S HA 0.621 5.091 4.470 0.000 0.000 0.272 70 S C -3.282 170.564 174.600 -1.256 0.000 1.140 70 S CA -1.579 56.133 58.200 -0.813 0.000 0.920 70 S CB 2.162 65.181 63.200 -0.301 0.000 1.083 70 S HN 0.500 nan 8.310 nan 0.000 0.476 71 P HA 0.021 nan 4.420 nan 0.000 0.263 71 P C -0.097 177.065 177.300 -0.231 0.000 1.175 71 P CA 0.277 63.178 63.100 -0.333 0.000 0.761 71 P CB 0.531 32.289 31.700 0.097 0.000 0.794 72 Q N 0.566 120.295 119.800 -0.117 0.000 2.376 72 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 72 Q C 1.126 177.138 176.000 0.020 0.000 0.921 72 Q CA 0.977 56.747 55.803 -0.055 0.000 0.911 72 Q CB -0.237 28.492 28.738 -0.016 0.000 1.032 72 Q HN 0.647 nan 8.270 nan 0.000 0.510 73 T N -1.894 112.703 114.554 0.072 0.000 2.929 73 T HA 0.267 4.617 4.350 0.000 0.000 0.284 73 T C 0.393 175.190 174.700 0.162 0.000 1.014 73 T CA -0.635 61.533 62.100 0.114 0.000 1.051 73 T CB 1.423 70.376 68.868 0.141 0.000 1.028 73 T HN -0.241 nan 8.240 nan 0.000 0.485 74 D N 0.092 120.591 120.400 0.165 0.000 2.218 74 D HA 0.011 4.651 4.640 0.000 0.000 0.204 74 D C 1.260 177.742 176.300 0.304 0.000 0.976 74 D CA 0.891 55.000 54.000 0.182 0.000 0.853 74 D CB -0.251 40.626 40.800 0.128 0.000 0.939 74 D HN 0.669 nan 8.370 nan 0.000 0.481 75 F N 0.499 120.537 119.950 0.148 0.000 2.163 75 F HA -0.053 4.474 4.527 0.000 0.000 0.297 75 F C 2.258 178.280 175.800 0.371 0.000 1.094 75 F CA 0.846 58.980 58.000 0.222 0.000 1.290 75 F CB 0.163 39.271 39.000 0.180 0.000 1.017 75 F HN 0.017 nan 8.300 nan 0.000 0.483 76 G N 0.485 109.525 108.800 0.400 0.000 2.408 76 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 76 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 76 G C 1.550 176.682 174.900 0.386 0.000 1.150 76 G CA 0.599 45.953 45.100 0.424 0.000 0.776 76 G HN 0.276 nan 8.290 nan 0.000 0.542 77 K N -0.071 120.503 120.400 0.291 0.000 2.026 77 K HA 0.011 4.331 4.320 0.000 0.000 0.208 77 K C 2.384 179.121 176.600 0.228 0.000 1.048 77 K CA 0.892 57.319 56.287 0.232 0.000 0.929 77 K CB -0.184 32.413 32.500 0.162 0.000 0.713 77 K HN 0.157 nan 8.250 nan 0.000 0.439 78 I N 0.738 121.456 120.570 0.246 0.000 2.179 78 I HA -0.255 3.915 4.170 0.000 0.000 0.242 78 I C 2.268 178.485 176.117 0.166 0.000 1.088 78 I CA 1.379 62.807 61.300 0.212 0.000 1.357 78 I CB -0.951 37.204 38.000 0.259 0.000 1.051 78 I HN 0.080 nan 8.210 nan 0.000 0.409 79 F N 2.143 122.082 119.950 -0.019 0.000 2.095 79 F HA -0.267 4.260 4.527 0.000 0.000 0.298 79 F C 2.614 178.338 175.800 -0.128 0.000 1.104 79 F CA 2.203 60.023 58.000 -0.300 0.000 1.232 79 F CB -0.505 37.827 39.000 -1.114 0.000 0.987 79 F HN 0.008 nan 8.300 nan 0.000 0.475 80 T N 1.330 116.013 114.554 0.215 0.000 2.759 80 T HA -0.200 4.150 4.350 0.000 0.000 0.269 80 T C 2.090 176.862 174.700 0.121 0.000 1.042 80 T CA 1.911 64.185 62.100 0.290 0.000 1.140 80 T CB -0.505 68.635 68.868 0.452 0.000 0.864 80 T HN 0.293 nan 8.240 nan 0.000 0.455 81 I N 0.417 121.049 120.570 0.103 0.000 2.179 81 I HA -0.141 4.029 4.170 0.000 0.000 0.242 81 I C 1.968 178.167 176.117 0.137 0.000 1.088 81 I CA 0.906 62.272 61.300 0.110 0.000 1.357 81 I CB -0.234 37.861 38.000 0.158 0.000 1.051 81 I HN 0.163 nan 8.210 nan 0.000 0.409 82 L N -0.643 120.605 121.223 0.042 0.000 2.109 82 L HA -0.198 4.142 4.340 0.000 0.000 0.207 82 L C 2.323 179.142 176.870 -0.084 0.000 1.086 82 L CA 1.684 56.532 54.840 0.013 0.000 0.760 82 L CB -1.417 40.575 42.059 -0.111 0.000 0.910 82 L HN 0.234 nan 8.230 nan 0.000 0.437 83 Y N 0.061 120.117 120.300 -0.407 0.000 2.128 83 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 83 Y C 2.557 178.307 175.900 -0.250 0.000 1.154 83 Y CA 1.507 59.357 58.100 -0.416 0.000 1.149 83 Y CB 0.015 38.212 38.460 -0.438 0.000 0.976 83 Y HN 0.071 nan 8.280 nan 0.000 0.505 84 I N -0.969 119.491 120.570 -0.183 0.000 2.208 84 I HA -0.354 3.816 4.170 0.000 0.000 0.245 84 I C 1.771 177.597 176.117 -0.485 0.000 1.097 84 I CA 1.386 62.465 61.300 -0.369 0.000 1.363 84 I CB -0.457 37.288 38.000 -0.425 0.000 1.051 84 I HN 0.174 nan 8.210 nan 0.000 0.413 85 F N 0.506 120.343 119.950 -0.188 0.000 2.259 85 F HA -0.100 4.427 4.527 0.000 0.000 0.298 85 F C 2.300 177.962 175.800 -0.231 0.000 1.088 85 F CA 1.100 58.985 58.000 -0.191 0.000 1.358 85 F CB -0.488 38.433 39.000 -0.133 0.000 1.040 85 F HN -0.043 nan 8.300 nan 0.000 0.505 86 I N -0.490 120.004 120.570 -0.126 0.000 2.226 86 I HA -0.222 3.948 4.170 0.000 0.000 0.245 86 I C 2.760 178.722 176.117 -0.259 0.000 1.100 86 I CA 1.468 62.656 61.300 -0.188 0.000 1.374 86 I CB -1.137 36.711 38.000 -0.254 0.000 1.057 86 I HN 0.185 nan 8.210 nan 0.000 0.413 87 G N 1.234 109.815 108.800 -0.364 0.000 2.440 87 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 87 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 87 G C 1.687 176.397 174.900 -0.316 0.000 1.154 87 G CA 0.693 45.583 45.100 -0.350 0.000 0.767 87 G HN 0.328 nan 8.290 nan 0.000 0.552 88 I N 1.190 121.533 120.570 -0.379 0.000 2.315 88 I HA -0.050 4.120 4.170 0.000 0.000 0.248 88 I C 3.067 178.805 176.117 -0.632 0.000 1.117 88 I CA 0.848 61.813 61.300 -0.558 0.000 1.404 88 I CB -0.420 37.239 38.000 -0.569 0.000 1.071 88 I HN 0.242 nan 8.210 nan 0.000 0.419 89 G N 1.242 109.844 108.800 -0.330 0.000 2.418 89 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 89 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 89 G C 1.707 176.546 174.900 -0.103 0.000 1.158 89 G CA 0.574 45.578 45.100 -0.160 0.000 0.771 89 G HN 0.259 nan 8.290 nan 0.000 0.545 90 L N 0.218 121.368 121.223 -0.122 0.000 2.046 90 L HA -0.085 4.255 4.340 0.000 0.000 0.208 90 L C 3.010 179.947 176.870 0.111 0.000 1.077 90 L CA 0.482 55.294 54.840 -0.047 0.000 0.747 90 L CB -0.519 41.521 42.059 -0.032 0.000 0.896 90 L HN 0.089 nan 8.230 nan 0.000 0.432 91 V N -0.686 119.249 119.914 0.036 0.000 2.343 91 V HA -0.279 3.841 4.120 0.000 0.000 0.247 91 V C 2.385 178.636 176.094 0.263 0.000 1.051 91 V CA 1.666 64.038 62.300 0.119 0.000 1.036 91 V CB -0.661 31.123 31.823 -0.066 0.000 0.654 91 V HN 0.220 nan 8.190 nan 0.000 0.451 92 F N 1.605 121.589 119.950 0.057 0.000 2.134 92 F HA -0.038 4.489 4.527 0.000 0.000 0.299 92 F C 2.434 178.268 175.800 0.056 0.000 1.097 92 F CA 1.096 59.124 58.000 0.046 0.000 1.264 92 F CB -1.661 37.345 39.000 0.009 0.000 1.001 92 F HN 0.212 nan 8.300 nan 0.000 0.479 93 G N -0.554 108.364 108.800 0.197 0.000 2.459 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 1.716 176.631 174.900 0.024 0.000 1.183 93 G CA 0.703 45.824 45.100 0.034 0.000 0.776 93 G HN 0.241 nan 8.290 nan 0.000 0.552 94 F N 0.876 120.831 119.950 0.008 0.000 2.095 94 F HA -0.008 4.519 4.527 0.000 0.000 0.298 94 F C 2.700 178.527 175.800 0.045 0.000 1.104 94 F CA 1.048 59.029 58.000 -0.031 0.000 1.232 94 F CB -0.331 38.617 39.000 -0.088 0.000 0.987 94 F HN 0.054 nan 8.300 nan 0.000 0.475 95 I N -0.953 119.789 120.570 0.287 0.000 2.226 95 I HA -0.351 3.819 4.170 0.000 0.000 0.245 95 I C 2.475 178.682 176.117 0.150 0.000 1.100 95 I CA 1.769 63.188 61.300 0.198 0.000 1.374 95 I CB -0.608 37.511 38.000 0.198 0.000 1.057 95 I HN 0.182 nan 8.210 nan 0.000 0.413 96 H N 1.652 120.762 119.070 0.066 0.000 2.319 96 H HA -0.160 4.396 4.556 0.000 0.000 0.299 96 H C 2.215 177.559 175.328 0.025 0.000 1.092 96 H CA 1.751 57.811 56.048 0.020 0.000 1.302 96 H CB 0.081 29.844 29.762 0.001 0.000 1.373 96 H HN 0.029 nan 8.280 nan 0.000 0.497 97 K N -0.222 120.177 120.400 -0.002 0.000 2.009 97 K HA -0.147 4.173 4.320 0.000 0.000 0.210 97 K C 2.265 178.847 176.600 -0.030 0.000 1.049 97 K CA 1.333 57.595 56.287 -0.041 0.000 0.929 97 K CB -0.532 31.997 32.500 0.048 0.000 0.714 97 K HN 0.218 nan 8.250 nan 0.000 0.440 98 L N 0.977 122.228 121.223 0.046 0.000 1.971 98 L HA -0.227 4.113 4.340 0.000 0.000 0.215 98 L C 2.519 179.381 176.870 -0.013 0.000 1.072 98 L CA 2.129 56.996 54.840 0.046 0.000 0.758 98 L CB -1.128 40.979 42.059 0.080 0.000 0.889 98 L HN 0.209 nan 8.230 nan 0.000 0.433 99 A N -1.315 121.482 122.820 -0.039 0.000 1.948 99 A HA -0.200 4.120 4.320 0.000 0.000 0.220 99 A C 2.354 179.874 177.584 -0.107 0.000 1.177 99 A CA 2.236 54.234 52.037 -0.064 0.000 0.636 99 A CB -0.972 17.990 19.000 -0.064 0.000 0.815 99 A HN 0.278 nan 8.150 nan 0.000 0.449 100 V N 0.148 119.951 119.914 -0.185 0.000 2.346 100 V HA -0.175 3.945 4.120 0.000 0.000 0.244 100 V C 1.928 177.971 176.094 -0.085 0.000 1.037 100 V CA 2.057 64.253 62.300 -0.173 0.000 1.029 100 V CB -0.970 30.693 31.823 -0.266 0.000 0.663 100 V HN 0.557 nan 8.190 nan 0.000 0.454 101 N N -0.156 118.509 118.700 -0.058 0.000 2.573 101 N HA -0.069 4.671 4.740 0.000 0.000 0.187 101 N C 1.227 176.727 175.510 -0.017 0.000 1.107 101 N CA 0.572 53.608 53.050 -0.024 0.000 0.918 101 N CB 0.103 38.590 38.487 0.000 0.000 0.966 101 N HN 0.345 nan 8.380 nan 0.000 0.448 102 V N -0.353 119.548 119.914 -0.022 0.000 3.125 102 V HA 0.071 4.192 4.120 0.000 0.000 0.249 102 V C 0.381 176.465 176.094 -0.017 0.000 1.113 102 V CA 0.711 63.003 62.300 -0.014 0.000 1.106 102 V CB 0.061 31.878 31.823 -0.009 0.000 0.768 102 V HN 0.250 nan 8.190 nan 0.000 0.468 103 Q N 0.865 120.650 119.800 -0.026 0.000 2.506 103 Q HA 0.690 5.030 4.340 0.000 0.000 0.242 103 Q C -1.104 174.882 176.000 -0.023 0.000 1.060 103 Q CA 0.090 55.879 55.803 -0.023 0.000 0.826 103 Q CB 1.411 30.133 28.738 -0.027 0.000 1.169 103 Q HN 0.408 nan 8.270 nan 0.000 0.521 104 L N 0.000 121.213 121.223 -0.017 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 104 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502