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 3c85_1_D DATA FIRST_RESID 36 DATA SEQUENCE AQVLILGXGR IGTGAYDELR AXXXXISLGI EIXXXXXXXX XXXXXNVISG DATA SEQUENCE DXXXXXXXXX XXXXXXVKLV LLAXPHHQGN QTALEQLQRR NYKGQIAAIA DATA SEQUENCE EYPDQLEGLL ESGVDAAFNI YSEAGSGFAR HVCKQLEPQF TSIK 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.602 177.584 0.029 0.000 1.274 36 A CA 0.000 52.052 52.037 0.025 0.000 0.836 36 A CB 0.000 19.017 19.000 0.029 0.000 0.831 37 Q N -0.841 118.983 119.800 0.040 0.000 2.340 37 Q HA 0.647 4.987 4.340 -0.000 0.000 0.276 37 Q C -2.102 173.930 176.000 0.052 0.000 1.048 37 Q CA -0.403 55.426 55.803 0.043 0.000 0.832 37 Q CB 2.446 31.210 28.738 0.043 0.000 1.373 37 Q HN 1.062 nan 8.270 nan 0.000 0.409 38 V N 3.221 123.166 119.914 0.052 0.000 2.656 38 V HA 0.557 4.676 4.120 -0.000 0.000 0.307 38 V C -1.211 174.914 176.094 0.051 0.000 1.051 38 V CA -0.828 61.505 62.300 0.056 0.000 0.893 38 V CB 1.781 33.640 31.823 0.059 0.000 0.999 38 V HN 0.723 nan 8.190 nan 0.000 0.426 39 L N 5.391 126.629 121.223 0.025 0.000 2.296 39 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 39 L C -0.543 176.332 176.870 0.009 0.000 1.023 39 L CA 0.014 54.854 54.840 0.001 0.000 0.812 39 L CB 1.275 43.301 42.059 -0.055 0.000 1.223 39 L HN 0.520 nan 8.230 nan 0.000 0.421 40 I N 5.666 126.247 120.570 0.018 0.000 2.390 40 I HA 0.255 4.425 4.170 -0.000 0.000 0.283 40 I C -0.755 175.353 176.117 -0.015 0.000 1.016 40 I CA -0.487 60.824 61.300 0.018 0.000 1.151 40 I CB 1.179 39.214 38.000 0.059 0.000 1.293 40 I HN 0.208 nan 8.210 nan 0.000 0.458 41 L N 6.298 127.509 121.223 -0.020 0.000 2.283 41 L HA 0.557 4.897 4.340 -0.000 0.000 0.287 41 L C 0.823 177.676 176.870 -0.027 0.000 1.073 41 L CA 0.643 55.466 54.840 -0.028 0.000 0.822 41 L CB -0.091 41.950 42.059 -0.030 0.000 1.186 41 L HN 0.922 nan 8.230 nan 0.000 0.436 45 R N -0.440 120.062 120.500 0.004 0.000 2.096 45 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 45 R C 2.417 178.714 176.300 -0.005 0.000 1.127 45 R CA 1.591 57.693 56.100 0.003 0.000 0.968 45 R CB -0.316 29.986 30.300 0.004 0.000 0.861 45 R HN 0.482 nan 8.270 nan 0.000 0.440 46 I N 0.460 121.014 120.570 -0.027 0.000 2.163 46 I HA -0.142 4.028 4.170 -0.000 0.000 0.240 46 I C 2.692 178.803 176.117 -0.010 0.000 1.081 46 I CA 1.489 62.766 61.300 -0.037 0.000 1.353 46 I CB -0.882 37.071 38.000 -0.080 0.000 1.054 46 I HN 0.264 nan 8.210 nan 0.000 0.407 47 G N 0.565 109.358 108.800 -0.012 0.000 2.476 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 47 G C 1.653 176.581 174.900 0.047 0.000 1.164 47 G CA 1.647 46.751 45.100 0.007 0.000 0.768 47 G HN 0.318 nan 8.290 nan 0.000 0.560 48 T N 1.058 115.633 114.554 0.035 0.000 2.684 48 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 48 T C 2.495 177.265 174.700 0.116 0.000 1.036 48 T CA 1.550 63.697 62.100 0.078 0.000 1.148 48 T CB -0.722 68.170 68.868 0.040 0.000 0.863 48 T HN 0.378 nan 8.240 nan 0.000 0.436 49 G N 1.207 110.047 108.800 0.068 0.000 2.440 49 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 49 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 49 G C 1.840 176.781 174.900 0.069 0.000 1.154 49 G CA 0.998 46.135 45.100 0.063 0.000 0.767 49 G HN 0.603 nan 8.290 nan 0.000 0.552 50 A N -0.008 122.852 122.820 0.067 0.000 1.877 50 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 50 A C 2.166 179.807 177.584 0.096 0.000 1.186 50 A CA 1.693 53.768 52.037 0.063 0.000 0.620 50 A CB -0.820 18.214 19.000 0.056 0.000 0.822 50 A HN 0.492 nan 8.150 nan 0.000 0.443 51 Y N 1.129 121.428 120.300 -0.001 0.000 2.053 51 Y HA -0.330 4.220 4.550 -0.000 0.000 0.277 51 Y C 2.021 177.923 175.900 0.003 0.000 1.159 51 Y CA 2.271 60.371 58.100 0.000 0.000 1.125 51 Y CB -0.140 38.319 38.460 -0.002 0.000 0.969 51 Y HN 0.374 nan 8.280 nan 0.000 0.492 52 D N -0.194 120.205 120.400 -0.001 0.000 2.178 52 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 52 D C 1.970 178.224 176.300 -0.078 0.000 0.980 52 D CA 1.482 55.433 54.000 -0.083 0.000 0.842 52 D CB -0.382 40.423 40.800 0.009 0.000 0.948 52 D HN 0.464 nan 8.370 nan 0.000 0.472 53 E N 0.826 121.012 120.200 -0.025 0.000 2.051 53 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 53 E C 2.105 178.680 176.600 -0.042 0.000 0.991 53 E CA 0.776 57.173 56.400 -0.005 0.000 0.799 53 E CB -0.404 29.311 29.700 0.026 0.000 0.748 53 E HN 0.238 nan 8.360 nan 0.000 0.449 54 L N 0.132 121.316 121.223 -0.066 0.000 2.131 54 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 54 L C 2.832 179.635 176.870 -0.112 0.000 1.092 54 L CA 1.076 55.871 54.840 -0.074 0.000 0.759 54 L CB -0.413 41.609 42.059 -0.061 0.000 0.903 54 L HN 0.124 nan 8.230 nan 0.000 0.435 55 R N 0.610 120.997 120.500 -0.188 0.000 2.189 55 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 55 R C 0.940 177.171 176.300 -0.116 0.000 1.092 55 R CA 0.650 56.628 56.100 -0.204 0.000 0.989 55 R CB 0.019 30.125 30.300 -0.324 0.000 0.876 55 R HN 0.301 nan 8.270 nan 0.000 0.457 62 S N 1.956 117.697 115.700 0.068 0.000 2.536 62 S HA 0.752 5.222 4.470 -0.000 0.000 0.298 62 S C -1.315 173.427 174.600 0.236 0.000 1.083 62 S CA -0.633 57.666 58.200 0.164 0.000 0.995 62 S CB 1.967 65.307 63.200 0.234 0.000 1.058 62 S HN 0.581 nan 8.310 nan 0.000 0.488 63 L N 2.758 124.070 121.223 0.148 0.000 2.349 63 L HA 0.682 5.022 4.340 -0.000 0.000 0.278 63 L C 0.102 176.985 176.870 0.021 0.000 0.996 63 L CA -0.187 54.699 54.840 0.078 0.000 0.825 63 L CB 0.767 42.847 42.059 0.035 0.000 1.243 63 L HN 0.859 nan 8.230 nan 0.000 0.412 64 G N 4.291 113.039 108.800 -0.087 0.000 2.425 64 G HA2 0.682 4.642 3.960 -0.000 0.000 0.302 64 G HA3 0.682 4.642 3.960 -0.000 0.000 0.302 64 G C -0.723 174.114 174.900 -0.104 0.000 1.159 64 G CA -0.002 45.016 45.100 -0.137 0.000 0.865 64 G HN 0.781 nan 8.290 nan 0.000 0.515 65 I N 0.540 121.063 120.570 -0.077 0.000 2.569 65 I HA 0.911 5.081 4.170 -0.000 0.000 0.290 65 I C -0.333 175.753 176.117 -0.052 0.000 1.088 65 I CA -1.065 60.199 61.300 -0.059 0.000 1.047 65 I CB 1.372 nan 38.000 nan 0.000 1.237 65 I HN 1.012 nan 8.210 nan 0.000 0.421 66 E N 5.062 125.235 120.200 -0.045 0.000 2.442 66 E HA 0.889 5.239 4.350 -0.000 0.000 0.271 66 E C -0.136 176.451 176.600 -0.022 0.000 1.002 66 E CA -0.659 55.722 56.400 -0.032 0.000 0.864 66 E CB 2.032 31.710 29.700 -0.037 0.000 1.573 66 E HN 1.289 nan 8.360 nan 0.000 0.456 82 V N 1.436 121.274 119.914 -0.126 0.000 2.444 82 V HA 0.853 4.973 4.120 -0.000 0.000 0.294 82 V C 0.142 176.186 176.094 -0.083 0.000 1.022 82 V CA -0.874 61.333 62.300 -0.155 0.000 0.850 82 V CB 0.652 32.349 31.823 -0.209 0.000 0.992 82 V HN 0.875 nan 8.190 nan 0.000 0.426 83 I N 2.857 123.387 120.570 -0.066 0.000 2.783 83 I HA 0.563 4.732 4.170 -0.000 0.000 0.312 83 I C 0.753 176.845 176.117 -0.041 0.000 0.988 83 I CA -0.545 60.730 61.300 -0.042 0.000 1.182 83 I CB 1.962 39.945 38.000 -0.030 0.000 1.368 83 I HN 0.635 nan 8.210 nan 0.000 0.511 84 S N 2.054 117.736 115.700 -0.030 0.000 2.616 84 S HA 0.747 5.217 4.470 -0.000 0.000 0.277 84 S C -0.229 174.358 174.600 -0.022 0.000 1.234 84 S CA 0.196 58.381 58.200 -0.026 0.000 1.028 84 S CB 1.117 64.305 63.200 -0.020 0.000 0.988 84 S HN 1.115 nan 8.310 nan 0.000 0.522 85 G N 1.378 110.167 108.800 -0.019 0.000 3.190 85 G HA2 0.367 4.327 3.960 -0.000 0.000 0.686 85 G HA3 0.367 4.327 3.960 -0.000 0.000 0.686 85 G C -0.767 174.123 174.900 -0.016 0.000 1.033 85 G CA -0.081 45.010 45.100 -0.015 0.000 0.797 85 G HN 1.123 nan 8.290 nan 0.000 0.567 103 K N 2.959 123.452 120.400 0.155 0.000 2.367 103 K HA 0.508 4.828 4.320 -0.000 0.000 0.195 103 K C -0.318 176.391 176.600 0.182 0.000 1.060 103 K CA 0.233 56.604 56.287 0.140 0.000 1.022 103 K CB 1.268 33.812 32.500 0.073 0.000 0.894 103 K HN 0.563 nan 8.250 nan 0.000 0.540 104 L N 0.826 122.157 121.223 0.180 0.000 2.464 104 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 104 L C -1.576 175.360 176.870 0.110 0.000 0.965 104 L CA -0.847 54.090 54.840 0.163 0.000 0.833 104 L CB 2.237 44.357 42.059 0.102 0.000 1.296 104 L HN -0.206 nan 8.230 nan 0.000 0.405 105 V N 6.273 126.243 119.914 0.094 0.000 2.555 105 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 105 V C -1.152 174.962 176.094 0.034 0.000 1.038 105 V CA -0.492 61.806 62.300 -0.004 0.000 0.887 105 V CB 1.810 33.543 31.823 -0.150 0.000 0.991 105 V HN 0.703 nan 8.190 nan 0.000 0.434 106 L N 6.884 128.122 121.223 0.025 0.000 2.305 106 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 106 L C -0.985 175.894 176.870 0.015 0.000 1.013 106 L CA -0.826 54.037 54.840 0.038 0.000 0.819 106 L CB 1.682 43.769 42.059 0.048 0.000 1.227 106 L HN 0.455 nan 8.230 nan 0.000 0.417 107 L N 3.891 125.125 121.223 0.018 0.000 2.302 107 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 107 L C 0.505 177.371 176.870 -0.006 0.000 1.090 107 L CA 0.211 55.052 54.840 0.000 0.000 0.866 107 L CB 0.378 42.438 42.059 0.002 0.000 1.244 107 L HN 0.682 nan 8.230 nan 0.000 0.435 111 H N 2.529 121.596 119.070 -0.005 0.000 2.646 111 H HA 0.224 4.780 4.556 -0.000 0.000 0.325 111 H C 0.338 175.699 175.328 0.055 0.000 1.075 111 H CA 0.350 56.385 56.048 -0.020 0.000 1.421 111 H CB 0.137 29.927 29.762 0.046 0.000 1.461 111 H HN 0.171 nan 8.280 nan 0.000 0.525 112 H N 3.601 122.780 119.070 0.182 0.000 2.680 112 H HA -0.184 4.373 4.556 0.000 0.000 0.328 112 H C 0.510 175.884 175.328 0.077 0.000 1.139 112 H CA 0.717 56.832 56.048 0.113 0.000 1.124 112 H CB -0.852 28.966 29.762 0.093 0.000 1.584 112 H HN 0.716 nan 8.280 nan 0.000 0.410 113 Q N -2.750 117.131 119.800 0.134 0.000 2.324 113 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 113 Q C 1.839 177.878 176.000 0.066 0.000 0.645 113 Q CA 1.500 57.357 55.803 0.090 0.000 1.377 113 Q CB -1.717 27.074 28.738 0.088 0.000 1.486 113 Q HN 0.796 nan 8.270 nan 0.000 0.796 114 G N 1.409 110.250 108.800 0.069 0.000 2.529 114 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 114 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 114 G C 1.138 176.050 174.900 0.020 0.000 1.177 114 G CA 1.224 46.349 45.100 0.042 0.000 0.773 114 G HN 0.401 nan 8.290 nan 0.000 0.573 115 N N 0.295 119.002 118.700 0.012 0.000 2.364 115 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 115 N C 2.315 177.830 175.510 0.009 0.000 1.022 115 N CA 0.968 54.020 53.050 0.004 0.000 0.883 115 N CB -0.173 38.313 38.487 -0.002 0.000 0.965 115 N HN 0.523 nan 8.380 nan 0.000 0.438 116 Q N -0.703 119.107 119.800 0.017 0.000 2.302 116 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 116 Q C 1.644 177.654 176.000 0.017 0.000 0.936 116 Q CA 0.833 56.647 55.803 0.018 0.000 0.886 116 Q CB 0.282 29.035 28.738 0.024 0.000 0.986 116 Q HN 0.328 nan 8.270 nan 0.000 0.487 117 T N 0.593 115.158 114.554 0.019 0.000 2.737 117 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 117 T C 1.954 176.658 174.700 0.007 0.000 1.038 117 T CA 1.227 63.336 62.100 0.015 0.000 1.144 117 T CB -0.333 68.545 68.868 0.018 0.000 0.866 117 T HN 0.329 nan 8.240 nan 0.000 0.434 118 A N 1.452 124.273 122.820 0.002 0.000 1.898 118 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 118 A C 2.271 179.850 177.584 -0.009 0.000 1.181 118 A CA 1.204 53.235 52.037 -0.010 0.000 0.620 118 A CB -0.856 18.133 19.000 -0.018 0.000 0.819 118 A HN 0.377 nan 8.150 nan 0.000 0.442 119 L N 0.173 121.396 121.223 0.001 0.000 1.989 119 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 119 L C 2.206 179.086 176.870 0.017 0.000 1.071 119 L CA 2.799 57.645 54.840 0.010 0.000 0.749 119 L CB -0.803 41.264 42.059 0.014 0.000 0.890 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 E N -1.227 118.981 120.200 0.014 0.000 2.077 120 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 120 E C 2.168 178.777 176.600 0.015 0.000 0.989 120 E CA 1.453 57.862 56.400 0.016 0.000 0.800 120 E CB -0.078 29.631 29.700 0.014 0.000 0.746 120 E HN 0.677 nan 8.360 nan 0.000 0.452 121 Q N -0.067 119.738 119.800 0.008 0.000 2.079 121 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 121 Q C 2.291 178.294 176.000 0.005 0.000 0.974 121 Q CA 0.951 56.757 55.803 0.004 0.000 0.840 121 Q CB -0.111 28.625 28.738 -0.004 0.000 0.898 121 Q HN 0.243 nan 8.270 nan 0.000 0.430 122 L N 1.051 122.272 121.223 -0.003 0.000 2.079 122 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 122 L C 1.830 178.737 176.870 0.061 0.000 1.081 122 L CA 1.852 56.689 54.840 -0.005 0.000 0.752 122 L CB -0.229 41.806 42.059 -0.041 0.000 0.896 122 L HN 0.170 nan 8.230 nan 0.000 0.433 123 Q N -1.355 118.481 119.800 0.061 0.000 2.389 123 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 123 Q C 2.111 178.141 176.000 0.050 0.000 0.944 123 Q CA 0.496 56.342 55.803 0.070 0.000 0.908 123 Q CB 0.057 28.829 28.738 0.055 0.000 1.002 123 Q HN 0.483 nan 8.270 nan 0.000 0.493 124 R N 0.066 120.588 120.500 0.037 0.000 2.148 124 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 124 R C 1.350 177.671 176.300 0.036 0.000 1.088 124 R CA 0.568 56.685 56.100 0.029 0.000 0.985 124 R CB 0.183 30.495 30.300 0.020 0.000 0.880 124 R HN 0.008 nan 8.270 nan 0.000 0.451 125 R N 0.791 121.319 120.500 0.048 0.000 2.319 125 R HA 0.092 4.432 4.340 -0.000 0.000 0.204 125 R C 0.025 176.373 176.300 0.081 0.000 0.954 125 R CA -0.055 56.079 56.100 0.057 0.000 1.066 125 R CB -0.804 29.527 30.300 0.051 0.000 0.991 125 R HN 0.315 nan 8.270 nan 0.000 0.486 126 N N 0.552 119.299 118.700 0.079 0.000 2.740 126 N HA -0.282 4.458 4.740 -0.000 0.000 0.248 126 N C -0.619 174.954 175.510 0.106 0.000 1.062 126 N CA 0.501 53.593 53.050 0.069 0.000 0.704 126 N CB -1.413 37.101 38.487 0.044 0.000 0.968 126 N HN 0.437 nan 8.380 nan 0.000 0.547 127 Y N 1.259 121.562 120.300 0.004 0.000 2.620 127 Y HA -0.047 4.503 4.550 -0.000 0.000 0.330 127 Y C 1.532 177.435 175.900 0.005 0.000 1.186 127 Y CA 0.532 58.635 58.100 0.005 0.000 1.467 127 Y CB 0.620 39.084 38.460 0.006 0.000 1.262 127 Y HN 0.025 nan 8.280 nan 0.000 0.550 128 K N 4.277 124.421 120.400 -0.427 0.000 2.211 128 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 128 K C 1.355 177.506 176.600 -0.748 0.000 1.052 128 K CA 0.475 56.492 56.287 -0.449 0.000 0.973 128 K CB 0.021 32.401 32.500 -0.201 0.000 0.766 128 K HN 0.903 nan 8.250 nan 0.000 0.466 129 G N 1.085 109.039 108.800 -1.410 0.000 2.418 129 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.276 129 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.276 129 G C -0.383 174.223 174.900 -0.491 0.000 1.442 129 G CA -0.232 44.404 45.100 -0.774 0.000 1.066 129 G HN 0.134 nan 8.290 nan 0.000 0.553 130 Q N -1.220 118.568 119.800 -0.019 0.000 2.257 130 Q HA 0.601 4.941 4.340 -0.000 0.000 0.262 130 Q C -0.837 175.313 176.000 0.250 0.000 0.997 130 Q CA -0.348 55.503 55.803 0.081 0.000 0.873 130 Q CB 2.295 31.067 28.738 0.056 0.000 1.312 130 Q HN 0.376 nan 8.270 nan 0.000 0.450 131 I N 1.053 121.730 120.570 0.178 0.000 2.498 131 I HA 0.692 4.862 4.170 -0.000 0.000 0.290 131 I C -0.860 175.309 176.117 0.087 0.000 1.032 131 I CA -0.716 60.678 61.300 0.157 0.000 1.073 131 I CB 2.053 40.143 38.000 0.150 0.000 1.251 131 I HN 0.560 nan 8.210 nan 0.000 0.426 132 A N 4.411 127.281 122.820 0.084 0.000 2.435 132 A HA 0.992 5.312 4.320 -0.000 0.000 0.304 132 A C -1.108 176.516 177.584 0.067 0.000 1.064 132 A CA -0.585 51.499 52.037 0.077 0.000 0.727 132 A CB 1.836 20.934 19.000 0.164 0.000 1.284 132 A HN 0.832 nan 8.150 nan 0.000 0.415 133 A N 1.038 123.884 122.820 0.043 0.000 2.435 133 A HA 0.789 5.109 4.320 -0.000 0.000 0.304 133 A C -1.037 176.590 177.584 0.072 0.000 1.064 133 A CA -0.393 51.666 52.037 0.038 0.000 0.727 133 A CB 1.054 20.055 19.000 0.002 0.000 1.284 133 A HN 1.263 nan 8.150 nan 0.000 0.415 134 I N 1.057 121.659 120.570 0.054 0.000 2.474 134 I HA 0.756 4.926 4.170 -0.000 0.000 0.294 134 I C -0.110 175.994 176.117 -0.020 0.000 1.005 134 I CA -0.493 60.837 61.300 0.049 0.000 1.113 134 I CB 1.693 39.709 38.000 0.027 0.000 1.289 134 I HN 0.901 nan 8.210 nan 0.000 0.436 135 A N 4.927 127.732 122.820 -0.025 0.000 2.556 135 A HA 0.384 4.704 4.320 -0.000 0.000 0.294 135 A C 0.144 177.678 177.584 -0.084 0.000 1.091 135 A CA -0.558 51.452 52.037 -0.045 0.000 0.704 135 A CB 1.775 20.776 19.000 0.003 0.000 1.300 135 A HN 0.839 nan 8.150 nan 0.000 0.406 136 E N -0.018 120.093 120.200 -0.148 0.000 2.112 136 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 136 E C -0.697 175.681 176.600 -0.371 0.000 0.979 136 E CA 1.031 57.250 56.400 -0.301 0.000 0.814 136 E CB -0.082 29.308 29.700 -0.516 0.000 0.762 136 E HN 0.655 nan 8.360 nan 0.000 0.460 137 Y N -0.485 119.869 120.300 0.091 0.000 2.352 137 Y HA 0.302 4.852 4.550 -0.000 0.000 0.339 137 Y C -1.890 174.042 175.900 0.052 0.000 0.992 137 Y CA -2.840 55.302 58.100 0.070 0.000 1.100 137 Y CB 1.669 40.154 38.460 0.042 0.000 1.192 137 Y HN 0.001 nan 8.280 nan 0.000 0.458 138 P HA -0.130 nan 4.420 nan 0.000 0.228 138 P C 0.353 177.708 177.300 0.092 0.000 1.151 138 P CA 1.293 64.460 63.100 0.112 0.000 0.770 138 P CB 0.171 31.929 31.700 0.096 0.000 0.786 139 D N -1.791 118.678 120.400 0.115 0.000 2.339 139 D HA -0.054 4.586 4.640 -0.000 0.000 0.217 139 D C 1.477 177.819 176.300 0.070 0.000 1.050 139 D CA 0.443 54.486 54.000 0.072 0.000 0.856 139 D CB -0.631 40.199 40.800 0.050 0.000 0.922 139 D HN 0.165 nan 8.370 nan 0.000 0.518 140 Q N -0.242 119.618 119.800 0.101 0.000 2.391 140 Q HA 0.262 4.602 4.340 -0.000 0.000 0.211 140 Q C 2.010 178.036 176.000 0.043 0.000 0.908 140 Q CA -0.035 55.816 55.803 0.080 0.000 0.920 140 Q CB 0.490 29.302 28.738 0.123 0.000 1.056 140 Q HN 0.277 nan 8.270 nan 0.000 0.523 141 L N 0.786 122.030 121.223 0.035 0.000 2.046 141 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 141 L C 2.298 179.159 176.870 -0.015 0.000 1.077 141 L CA 1.220 56.058 54.840 -0.003 0.000 0.747 141 L CB -0.314 41.739 42.059 -0.009 0.000 0.896 141 L HN 0.326 nan 8.230 nan 0.000 0.432 142 E N 0.152 120.352 120.200 -0.000 0.000 2.049 142 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 142 E C 2.089 178.686 176.600 -0.006 0.000 1.007 142 E CA 1.425 57.822 56.400 -0.005 0.000 0.809 142 E CB -0.240 29.462 29.700 0.004 0.000 0.749 142 E HN 0.553 nan 8.360 nan 0.000 0.450 143 G N 0.975 109.777 108.800 0.003 0.000 2.469 143 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 143 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 143 G C 1.585 176.484 174.900 -0.002 0.000 1.150 143 G CA 0.809 45.911 45.100 0.004 0.000 0.763 143 G HN 0.139 nan 8.290 nan 0.000 0.561 144 L N -0.328 120.890 121.223 -0.008 0.000 2.131 144 L HA 0.152 4.492 4.340 -0.000 0.000 0.206 144 L C 2.791 179.646 176.870 -0.025 0.000 1.087 144 L CA 0.290 55.122 54.840 -0.014 0.000 0.767 144 L CB -0.288 41.758 42.059 -0.021 0.000 0.917 144 L HN 0.135 nan 8.230 nan 0.000 0.441 145 L N -0.382 120.817 121.223 -0.039 0.000 2.156 145 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 145 L C 2.558 179.412 176.870 -0.026 0.000 1.095 145 L CA 0.753 55.567 54.840 -0.044 0.000 0.770 145 L CB -0.258 41.764 42.059 -0.060 0.000 0.914 145 L HN 0.254 nan 8.230 nan 0.000 0.439 146 E N 0.059 120.249 120.200 -0.018 0.000 2.152 146 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 146 E C 1.962 178.559 176.600 -0.005 0.000 0.983 146 E CA 1.104 57.498 56.400 -0.010 0.000 0.818 146 E CB 0.103 29.799 29.700 -0.006 0.000 0.758 146 E HN 0.205 nan 8.360 nan 0.000 0.467 147 S N -1.244 114.454 115.700 -0.003 0.000 2.593 147 S HA 0.290 4.760 4.470 -0.000 0.000 0.217 147 S C 1.045 175.647 174.600 0.005 0.000 0.966 147 S CA 0.465 58.667 58.200 0.003 0.000 0.914 147 S CB 0.746 63.950 63.200 0.006 0.000 0.776 147 S HN 0.489 nan 8.310 nan 0.000 0.523 148 G N 1.600 110.399 108.800 -0.001 0.000 2.151 148 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.156 148 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.156 148 G C 0.044 174.948 174.900 0.007 0.000 1.017 148 G CA -0.224 44.878 45.100 0.002 0.000 0.686 148 G HN 0.807 nan 8.290 nan 0.000 0.503 149 V N -2.166 117.745 119.914 -0.005 0.000 2.732 149 V HA 0.560 4.680 4.120 -0.000 0.000 0.297 149 V C 1.145 177.224 176.094 -0.025 0.000 1.060 149 V CA 0.433 62.730 62.300 -0.005 0.000 1.038 149 V CB 1.465 33.276 31.823 -0.021 0.000 1.003 149 V HN 0.116 nan 8.190 nan 0.000 0.481 150 D N 2.917 123.310 120.400 -0.011 0.000 2.183 150 D HA 0.183 4.823 4.640 -0.000 0.000 0.203 150 D C 0.724 176.986 176.300 -0.063 0.000 0.969 150 D CA 1.937 55.925 54.000 -0.020 0.000 0.842 150 D CB 0.633 41.439 40.800 0.010 0.000 0.957 150 D HN 0.938 nan 8.370 nan 0.000 0.484 151 A N -0.029 122.727 122.820 -0.107 0.000 2.517 151 A HA 0.661 4.981 4.320 -0.000 0.000 0.297 151 A C -1.462 175.848 177.584 -0.456 0.000 1.050 151 A CA -0.423 51.429 52.037 -0.308 0.000 0.694 151 A CB 2.045 20.909 19.000 -0.226 0.000 1.277 151 A HN 0.053 nan 8.150 nan 0.000 0.400 152 A N 1.269 123.672 122.820 -0.695 0.000 2.393 152 A HA 0.939 5.259 4.320 -0.000 0.000 0.306 152 A C -1.332 175.815 177.584 -0.729 0.000 1.050 152 A CA -0.389 51.336 52.037 -0.520 0.000 0.724 152 A CB 0.716 19.577 19.000 -0.231 0.000 1.248 152 A HN 0.969 nan 8.150 nan 0.000 0.424 153 F N 0.916 120.863 119.950 -0.006 0.000 2.613 153 F HA 0.472 4.999 4.527 -0.000 0.000 0.314 153 F C 0.246 176.033 175.800 -0.021 0.000 1.075 153 F CA -0.820 57.174 58.000 -0.010 0.000 0.945 153 F CB 1.964 40.954 39.000 -0.016 0.000 1.310 153 F HN 0.638 nan 8.300 nan 0.000 0.467 154 N N 1.761 120.574 118.700 0.189 0.000 2.473 154 N HA 0.316 5.056 4.740 -0.000 0.000 0.291 154 N C 0.899 176.419 175.510 0.017 0.000 1.083 154 N CA -0.227 52.877 53.050 0.090 0.000 0.951 154 N CB 1.258 39.812 38.487 0.112 0.000 1.164 154 N HN 0.716 nan 8.380 nan 0.000 0.480 155 I N 2.583 123.077 120.570 -0.127 0.000 2.118 155 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 155 I C 1.324 177.235 176.117 -0.344 0.000 1.070 155 I CA 1.629 62.718 61.300 -0.351 0.000 1.327 155 I CB -0.320 37.246 38.000 -0.723 0.000 1.034 155 I HN 0.612 nan 8.210 nan 0.000 0.405 156 Y N 0.275 120.557 120.300 -0.029 0.000 2.314 156 Y HA -0.141 4.409 4.550 0.000 0.000 0.293 156 Y C 2.848 178.747 175.900 -0.001 0.000 1.129 156 Y CA 1.076 59.162 58.100 -0.022 0.000 1.201 156 Y CB -0.743 37.699 38.460 -0.030 0.000 0.999 156 Y HN 0.070 nan 8.280 nan 0.000 0.541 157 S N -0.098 115.686 115.700 0.140 0.000 2.368 157 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 157 S C 1.820 176.444 174.600 0.040 0.000 1.030 157 S CA 1.332 59.587 58.200 0.093 0.000 0.999 157 S CB -0.173 63.086 63.200 0.098 0.000 0.844 157 S HN 0.420 nan 8.310 nan 0.000 0.459 158 E N 1.728 121.927 120.200 -0.002 0.000 2.106 158 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 158 E C 2.373 178.948 176.600 -0.042 0.000 0.984 158 E CA 1.020 57.382 56.400 -0.063 0.000 0.806 158 E CB -0.625 29.012 29.700 -0.104 0.000 0.750 158 E HN 0.479 nan 8.360 nan 0.000 0.458 159 A N 1.289 124.089 122.820 -0.033 0.000 1.883 159 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 159 A C 2.518 180.151 177.584 0.082 0.000 1.186 159 A CA 2.194 54.230 52.037 -0.001 0.000 0.624 159 A CB -1.229 17.752 19.000 -0.031 0.000 0.822 159 A HN 0.348 nan 8.150 nan 0.000 0.444 160 G N -1.012 107.850 108.800 0.102 0.000 2.421 160 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 160 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 160 G C 1.971 176.961 174.900 0.149 0.000 1.171 160 G CA 1.635 46.842 45.100 0.179 0.000 0.775 160 G HN 0.625 nan 8.290 nan 0.000 0.543 161 S N 0.508 116.238 115.700 0.050 0.000 2.356 161 S HA 0.008 4.478 4.470 -0.000 0.000 0.223 161 S C 2.515 177.080 174.600 -0.058 0.000 1.032 161 S CA 1.932 60.122 58.200 -0.017 0.000 1.005 161 S CB -0.789 62.375 63.200 -0.061 0.000 0.867 161 S HN 0.457 nan 8.310 nan 0.000 0.449 162 G N 0.560 109.326 108.800 -0.056 0.000 2.421 162 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 162 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 162 G C 1.260 176.116 174.900 -0.073 0.000 1.171 162 G CA 0.919 45.927 45.100 -0.154 0.000 0.775 162 G HN 0.551 nan 8.290 nan 0.000 0.543 163 F N 2.724 122.648 119.950 -0.044 0.000 2.043 163 F HA -0.106 4.420 4.527 -0.000 0.000 0.297 163 F C 2.799 178.611 175.800 0.019 0.000 1.121 163 F CA 1.525 59.542 58.000 0.029 0.000 1.199 163 F CB -0.812 38.208 39.000 0.032 0.000 0.968 163 F HN 0.245 nan 8.300 nan 0.000 0.478 164 A N 0.630 123.349 122.820 -0.168 0.000 1.883 164 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 164 A C 2.496 179.975 177.584 -0.176 0.000 1.186 164 A CA 2.079 53.948 52.037 -0.279 0.000 0.624 164 A CB -1.025 17.896 19.000 -0.133 0.000 0.822 164 A HN 0.529 nan 8.150 nan 0.000 0.444 165 R N -1.285 119.131 120.500 -0.141 0.000 2.081 165 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 165 R C 2.037 178.300 176.300 -0.061 0.000 1.131 165 R CA 1.870 57.897 56.100 -0.122 0.000 0.960 165 R CB -0.462 29.725 30.300 -0.188 0.000 0.856 165 R HN 0.790 nan 8.270 nan 0.000 0.436 166 H N -0.798 118.252 119.070 -0.033 0.000 2.389 166 H HA -0.076 4.480 4.556 0.000 0.000 0.299 166 H C 2.166 177.468 175.328 -0.044 0.000 1.081 166 H CA 1.253 57.291 56.048 -0.017 0.000 1.345 166 H CB 0.250 30.029 29.762 0.028 0.000 1.393 166 H HN 0.001 nan 8.280 nan 0.000 0.520 167 V N 0.139 120.057 119.914 0.007 0.000 2.255 167 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 167 V C 2.509 178.575 176.094 -0.047 0.000 1.051 167 V CA 1.804 64.056 62.300 -0.080 0.000 1.018 167 V CB -0.463 31.189 31.823 -0.286 0.000 0.641 167 V HN 0.651 nan 8.190 nan 0.000 0.445 168 C N -0.414 118.866 119.300 -0.034 0.000 2.422 168 C HA -0.120 4.340 4.460 -0.000 0.000 0.279 168 C C 2.696 177.684 174.990 -0.003 0.000 1.305 168 C CA 0.772 59.790 59.018 0.001 0.000 1.757 168 C CB -1.053 26.727 27.740 0.067 0.000 1.962 168 C HN 0.552 nan 8.230 nan 0.000 0.499 169 K N 0.288 120.699 120.400 0.019 0.000 2.062 169 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 169 K C 2.240 178.844 176.600 0.007 0.000 1.051 169 K CA 1.088 57.389 56.287 0.023 0.000 0.941 169 K CB -0.215 32.321 32.500 0.059 0.000 0.719 169 K HN 0.587 nan 8.250 nan 0.000 0.440 170 Q N 0.358 120.163 119.800 0.010 0.000 2.083 170 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 170 Q C 1.984 177.968 176.000 -0.026 0.000 0.969 170 Q CA 1.022 56.821 55.803 -0.007 0.000 0.838 170 Q CB 0.187 28.925 28.738 -0.000 0.000 0.900 170 Q HN 0.314 nan 8.270 nan 0.000 0.436 171 L N -0.168 121.030 121.223 -0.042 0.000 2.513 171 L HA 0.092 4.432 4.340 -0.000 0.000 0.222 171 L C -0.131 176.676 176.870 -0.105 0.000 1.096 171 L CA -0.004 54.796 54.840 -0.068 0.000 0.857 171 L CB 0.116 42.130 42.059 -0.075 0.000 1.026 171 L HN 0.151 nan 8.230 nan 0.000 0.469 172 E N 0.318 120.453 120.200 -0.108 0.000 2.197 172 E HA -0.181 4.169 4.350 -0.000 0.000 0.184 172 E C -2.145 174.301 176.600 -0.257 0.000 1.439 172 E CA -0.498 55.817 56.400 -0.142 0.000 0.688 172 E CB -1.293 28.352 29.700 -0.091 0.000 1.090 172 E HN 0.312 nan 8.360 nan 0.000 0.341 173 P HA -0.049 nan 4.420 nan 0.000 0.271 173 P C -0.292 176.589 177.300 -0.699 0.000 1.218 173 P CA 0.110 62.813 63.100 -0.661 0.000 0.780 173 P CB 0.586 31.631 31.700 -1.092 0.000 0.901 174 Q N 1.772 121.316 119.800 -0.426 0.000 3.184 174 Q HA 0.174 4.514 4.340 -0.000 0.000 0.288 174 Q C -0.602 175.322 176.000 -0.127 0.000 1.412 174 Q CA -0.133 55.536 55.803 -0.223 0.000 0.991 174 Q CB -0.549 28.119 28.738 -0.117 0.000 1.688 174 Q HN 0.383 nan 8.270 nan 0.000 0.554 175 F N 0.945 120.886 119.950 -0.015 0.000 2.504 175 F HA 0.065 4.592 4.527 0.000 0.000 0.369 175 F C 1.201 176.994 175.800 -0.012 0.000 1.082 175 F CA -0.025 57.966 58.000 -0.014 0.000 1.216 175 F CB 0.545 39.534 39.000 -0.018 0.000 1.108 175 F HN -0.001 nan 8.300 nan 0.000 0.554 176 T N 2.132 116.804 114.554 0.197 0.000 2.907 176 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 176 T C 0.212 174.953 174.700 0.068 0.000 1.004 176 T CA -0.678 61.481 62.100 0.098 0.000 1.063 176 T CB 0.992 69.902 68.868 0.070 0.000 0.992 176 T HN 0.601 nan 8.240 nan 0.000 0.483 177 S N 1.444 117.170 115.700 0.043 0.000 3.280 177 S HA -0.159 4.311 4.470 -0.000 0.000 0.349 177 S C 0.243 174.851 174.600 0.013 0.000 0.936 177 S CA 0.007 58.221 58.200 0.024 0.000 1.301 177 S CB -1.465 61.745 63.200 0.017 0.000 0.907 177 S HN 0.501 nan 8.310 nan 0.000 0.516 178 I N 1.662 122.241 120.570 0.015 0.000 2.472 178 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 178 I C 0.783 176.898 176.117 -0.003 0.000 1.016 178 I CA -0.441 60.857 61.300 -0.004 0.000 1.348 178 I CB 0.848 38.850 38.000 0.003 0.000 1.417 178 I HN 0.391 nan 8.210 nan 0.000 0.521 179 K N 0.000 120.393 120.400 -0.012 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 179 K CB 0.000 32.492 32.500 -0.012 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543