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 3mgp_1_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.610 176.600 0.017 0.000 0.988 15 K CA 0.000 56.295 56.287 0.013 0.000 0.838 15 K CB 0.000 32.507 32.500 0.012 0.000 1.064 16 T N 0.344 114.909 114.554 0.018 0.000 2.903 16 T HA 0.156 4.508 4.350 0.003 0.000 0.314 16 T C 1.018 175.734 174.700 0.025 0.000 1.078 16 T CA -0.242 61.872 62.100 0.023 0.000 1.114 16 T CB 0.985 69.867 68.868 0.023 0.000 0.987 16 T HN 0.605 nan 8.240 nan 0.000 0.548 17 R N 1.301 121.820 120.500 0.032 0.000 2.235 17 R HA -0.005 4.337 4.340 0.003 0.000 0.213 17 R C 2.652 178.969 176.300 0.029 0.000 1.059 17 R CA 0.688 56.806 56.100 0.030 0.000 0.997 17 R CB -0.286 30.037 30.300 0.037 0.000 0.884 17 R HN 0.644 nan 8.270 nan 0.000 0.462 18 S N 0.768 116.490 115.700 0.036 0.000 2.335 18 S HA -0.154 4.318 4.470 0.003 0.000 0.216 18 S C 2.128 176.747 174.600 0.031 0.000 1.032 18 S CA 1.754 59.979 58.200 0.041 0.000 1.000 18 S CB -0.197 63.032 63.200 0.048 0.000 0.928 18 S HN 0.498 nan 8.310 nan 0.000 0.434 19 S N 2.115 117.831 115.700 0.026 0.000 2.374 19 S HA -0.210 4.262 4.470 0.003 0.000 0.227 19 S C 1.783 176.391 174.600 0.014 0.000 1.037 19 S CA 1.549 59.761 58.200 0.020 0.000 1.024 19 S CB -0.541 62.669 63.200 0.016 0.000 0.861 19 S HN 0.460 nan 8.310 nan 0.000 0.456 20 R N 1.435 121.943 120.500 0.014 0.000 2.241 20 R HA 0.118 4.459 4.340 0.003 0.000 0.224 20 R C 1.799 178.101 176.300 0.005 0.000 1.101 20 R CA 1.056 57.162 56.100 0.010 0.000 0.995 20 R CB -0.385 29.922 30.300 0.012 0.000 0.870 20 R HN 0.577 nan 8.270 nan 0.000 0.463 21 A N -1.240 121.584 122.820 0.006 0.000 2.419 21 A HA 0.346 4.667 4.320 0.003 0.000 0.233 21 A C 0.967 178.546 177.584 -0.007 0.000 1.217 21 A CA 0.343 52.378 52.037 -0.004 0.000 0.944 21 A CB 0.608 19.605 19.000 -0.004 0.000 1.025 21 A HN 0.371 nan 8.150 nan 0.000 0.524 22 G N -0.249 108.554 108.800 0.004 0.000 2.203 22 G HA2 -0.140 3.822 3.960 0.003 0.000 0.231 22 G HA3 -0.140 3.822 3.960 0.003 0.000 0.231 22 G C -0.312 174.597 174.900 0.016 0.000 1.058 22 G CA 0.236 45.339 45.100 0.005 0.000 0.781 22 G HN 0.485 nan 8.290 nan 0.000 0.496 23 L N -0.638 120.605 121.223 0.034 0.000 2.386 23 L HA 0.472 4.814 4.340 0.003 0.000 0.271 23 L C 1.057 177.983 176.870 0.094 0.000 0.993 23 L CA -1.220 53.657 54.840 0.063 0.000 0.819 23 L CB 1.744 43.843 42.059 0.068 0.000 1.294 23 L HN -0.018 nan 8.230 nan 0.000 0.414 24 Q N 1.173 121.059 119.800 0.143 0.000 2.302 24 Q HA 0.171 4.513 4.340 0.003 0.000 0.202 24 Q C -0.002 176.122 176.000 0.206 0.000 0.936 24 Q CA 0.805 56.705 55.803 0.161 0.000 0.886 24 Q CB 0.185 29.036 28.738 0.189 0.000 0.986 24 Q HN 0.355 nan 8.270 nan 0.000 0.487 25 F N 2.537 122.495 119.950 0.013 0.000 2.410 25 F HA 0.218 4.747 4.527 0.003 0.000 0.334 25 F C -1.725 174.086 175.800 0.019 0.000 1.134 25 F CA -2.509 55.502 58.000 0.017 0.000 1.227 25 F CB 0.481 39.493 39.000 0.020 0.000 1.194 25 F HN -0.116 nan 8.300 nan 0.000 0.571 26 P HA 0.155 nan 4.420 nan 0.000 0.291 26 P C 0.339 177.693 177.300 0.090 0.000 1.340 26 P CA -0.048 63.084 63.100 0.054 0.000 0.799 26 P CB 1.226 32.922 31.700 -0.007 0.000 0.917 27 V N 3.781 123.746 119.914 0.085 0.000 2.548 27 V HA -0.119 4.003 4.120 0.003 0.000 0.249 27 V C 2.624 178.777 176.094 0.099 0.000 1.055 27 V CA 2.591 64.939 62.300 0.080 0.000 1.065 27 V CB -1.403 30.453 31.823 0.055 0.000 0.681 27 V HN 0.625 nan 8.190 nan 0.000 0.462 28 G N -0.089 108.765 108.800 0.089 0.000 2.421 28 G HA2 -0.293 3.669 3.960 0.003 0.000 0.216 28 G HA3 -0.293 3.669 3.960 0.003 0.000 0.216 28 G C 1.716 176.678 174.900 0.103 0.000 1.171 28 G CA 0.950 46.111 45.100 0.101 0.000 0.775 28 G HN 0.440 nan 8.290 nan 0.000 0.543 29 R N -0.148 120.397 120.500 0.076 0.000 2.075 29 R HA -0.016 4.326 4.340 0.003 0.000 0.232 29 R C 2.585 178.942 176.300 0.095 0.000 1.126 29 R CA 1.434 57.574 56.100 0.066 0.000 0.963 29 R CB -0.348 29.973 30.300 0.036 0.000 0.858 29 R HN 0.248 nan 8.270 nan 0.000 0.435 30 V N 0.341 120.322 119.914 0.112 0.000 2.358 30 V HA -0.213 3.908 4.120 0.003 0.000 0.246 30 V C 2.288 178.481 176.094 0.166 0.000 1.047 30 V CA 1.938 64.312 62.300 0.123 0.000 1.035 30 V CB -0.782 31.111 31.823 0.116 0.000 0.658 30 V HN 0.456 nan 8.190 nan 0.000 0.452 31 H N 0.447 119.550 119.070 0.055 0.000 2.387 31 H HA -0.123 4.435 4.556 0.002 0.000 0.299 31 H C 2.462 177.823 175.328 0.055 0.000 1.099 31 H CA 2.083 58.162 56.048 0.051 0.000 1.315 31 H CB -0.057 29.731 29.762 0.043 0.000 1.380 31 H HN 0.278 nan 8.280 nan 0.000 0.513 32 R N -0.247 120.339 120.500 0.142 0.000 2.055 32 R HA -0.027 4.315 4.340 0.003 0.000 0.228 32 R C 2.559 178.907 176.300 0.080 0.000 1.143 32 R CA 1.086 57.218 56.100 0.054 0.000 0.945 32 R CB -0.203 30.123 30.300 0.043 0.000 0.841 32 R HN 0.276 nan 8.270 nan 0.000 0.429 33 L N 0.980 122.266 121.223 0.105 0.000 2.261 33 L HA -0.196 4.145 4.340 0.003 0.000 0.216 33 L C 2.283 179.274 176.870 0.202 0.000 1.114 33 L CA 0.910 55.826 54.840 0.127 0.000 0.777 33 L CB -0.304 41.826 42.059 0.119 0.000 0.910 33 L HN 0.318 nan 8.230 nan 0.000 0.440 34 L N -0.906 120.441 121.223 0.206 0.000 2.179 34 L HA -0.106 4.236 4.340 0.003 0.000 0.208 34 L C 2.812 179.849 176.870 0.280 0.000 1.096 34 L CA 0.878 55.884 54.840 0.277 0.000 0.779 34 L CB -0.252 41.926 42.059 0.200 0.000 0.922 34 L HN 0.217 nan 8.230 nan 0.000 0.443 35 R N -0.011 120.581 120.500 0.154 0.000 2.057 35 R HA -0.152 4.190 4.340 0.003 0.000 0.229 35 R C 2.257 178.582 176.300 0.043 0.000 1.136 35 R CA 0.973 57.118 56.100 0.076 0.000 0.952 35 R CB -0.262 30.037 30.300 -0.001 0.000 0.848 35 R HN 0.173 nan 8.270 nan 0.000 0.430 36 K N 0.470 120.894 120.400 0.040 0.000 2.160 36 K HA -0.130 4.192 4.320 0.003 0.000 0.206 36 K C 1.662 178.235 176.600 -0.045 0.000 1.047 36 K CA 1.620 57.910 56.287 0.006 0.000 0.930 36 K CB -0.153 32.360 32.500 0.023 0.000 0.720 36 K HN 0.291 nan 8.250 nan 0.000 0.450 37 G N 0.305 109.070 108.800 -0.059 0.000 2.985 37 G HA2 -0.062 3.900 3.960 0.003 0.000 0.209 37 G HA3 -0.062 3.900 3.960 0.003 0.000 0.209 37 G C -0.505 173.980 174.900 -0.692 0.000 1.165 37 G CA -0.081 44.806 45.100 -0.354 0.000 0.776 37 G HN 0.545 nan 8.290 nan 0.000 0.541 38 N N -0.998 117.504 118.700 -0.331 0.000 2.642 38 N HA -0.233 4.508 4.740 0.003 0.000 0.269 38 N C 0.122 175.452 175.510 -0.299 0.000 1.073 38 N CA 0.360 53.269 53.050 -0.235 0.000 0.748 38 N CB -1.004 37.372 38.487 -0.185 0.000 0.894 38 N HN 0.550 nan 8.380 nan 0.000 0.548 39 Y N -0.722 119.587 120.300 0.014 0.000 2.479 39 Y HA 0.479 5.030 4.550 0.002 0.000 0.283 39 Y C 1.383 177.288 175.900 0.010 0.000 1.109 39 Y CA 0.574 58.682 58.100 0.012 0.000 1.239 39 Y CB 0.621 39.090 38.460 0.016 0.000 1.108 39 Y HN 0.485 nan 8.280 nan 0.000 0.548 40 A N -0.832 122.077 122.820 0.148 0.000 2.581 40 A HA 0.485 4.806 4.320 0.003 0.000 0.290 40 A C 0.050 177.669 177.584 0.058 0.000 1.119 40 A CA -0.534 51.554 52.037 0.085 0.000 0.670 40 A CB 0.722 19.771 19.000 0.083 0.000 1.280 40 A HN -0.053 nan 8.150 nan 0.000 0.425 41 E N -0.051 120.173 120.200 0.040 0.000 2.072 41 E HA 0.022 4.373 4.350 0.003 0.000 0.191 41 E C 0.438 177.059 176.600 0.035 0.000 0.985 41 E CA 1.399 57.816 56.400 0.029 0.000 0.801 41 E CB 0.025 29.737 29.700 0.020 0.000 0.750 41 E HN 0.497 nan 8.360 nan 0.000 0.452 42 R N -0.994 119.533 120.500 0.044 0.000 2.740 42 R HA 0.556 4.898 4.340 0.003 0.000 0.282 42 R C -1.341 175.005 176.300 0.077 0.000 0.969 42 R CA -0.730 55.401 56.100 0.053 0.000 0.918 42 R CB 2.540 32.866 30.300 0.042 0.000 1.175 42 R HN -0.188 nan 8.270 nan 0.000 0.464 43 V N 2.155 122.136 119.914 0.110 0.000 2.326 43 V HA 0.394 4.516 4.120 0.003 0.000 0.281 43 V C 0.635 176.841 176.094 0.187 0.000 1.015 43 V CA -0.931 61.466 62.300 0.162 0.000 0.823 43 V CB 1.394 33.369 31.823 0.254 0.000 1.009 43 V HN 0.956 nan 8.190 nan 0.000 0.436 44 G N 3.057 111.909 108.800 0.087 0.000 2.559 44 G HA2 0.350 4.312 3.960 0.003 0.000 0.235 44 G HA3 0.350 4.312 3.960 0.003 0.000 0.235 44 G C 1.111 175.999 174.900 -0.020 0.000 1.266 44 G CA 0.249 45.377 45.100 0.046 0.000 0.847 44 G HN 1.014 nan 8.290 nan 0.000 0.583 45 A N 1.463 124.273 122.820 -0.017 0.000 1.933 45 A HA 0.044 4.365 4.320 0.003 0.000 0.218 45 A C 2.567 180.070 177.584 -0.135 0.000 1.175 45 A CA 2.255 54.239 52.037 -0.089 0.000 0.628 45 A CB -0.690 18.310 19.000 0.001 0.000 0.814 45 A HN 1.015 nan 8.150 nan 0.000 0.444 46 G N -0.786 107.977 108.800 -0.061 0.000 2.408 46 G HA2 0.117 4.079 3.960 0.003 0.000 0.215 46 G HA3 0.117 4.079 3.960 0.003 0.000 0.215 46 G C 1.721 176.615 174.900 -0.010 0.000 1.156 46 G CA 1.167 46.255 45.100 -0.021 0.000 0.793 46 G HN 0.751 nan 8.290 nan 0.000 0.535 47 A N 2.047 124.837 122.820 -0.050 0.000 1.896 47 A HA -0.107 4.214 4.320 0.003 0.000 0.220 47 A C 0.936 178.498 177.584 -0.037 0.000 1.206 47 A CA 2.347 54.353 52.037 -0.052 0.000 0.647 47 A CB -1.364 17.596 19.000 -0.067 0.000 0.828 47 A HN 0.428 nan 8.150 nan 0.000 0.455 48 P HA -0.040 nan 4.420 nan 0.000 0.221 48 P C 1.592 178.889 177.300 -0.004 0.000 1.150 48 P CA 1.179 64.239 63.100 -0.067 0.000 0.800 48 P CB -0.204 31.390 31.700 -0.177 0.000 0.787 49 V N -0.722 119.184 119.914 -0.013 0.000 2.270 49 V HA -0.239 3.883 4.120 0.003 0.000 0.245 49 V C 2.543 178.672 176.094 0.060 0.000 1.043 49 V CA 1.625 63.936 62.300 0.018 0.000 1.014 49 V CB -1.496 30.326 31.823 -0.001 0.000 0.645 49 V HN -0.012 nan 8.190 nan 0.000 0.447 50 Y N -0.195 120.077 120.300 -0.047 0.000 2.207 50 Y HA -0.285 4.266 4.550 0.002 0.000 0.287 50 Y C 2.305 178.182 175.900 -0.037 0.000 1.156 50 Y CA 1.767 59.841 58.100 -0.043 0.000 1.182 50 Y CB 0.121 38.553 38.460 -0.047 0.000 0.979 50 Y HN 0.252 nan 8.280 nan 0.000 0.521 51 L N -0.069 121.280 121.223 0.210 0.000 2.095 51 L HA 0.053 4.395 4.340 0.003 0.000 0.204 51 L C 2.409 179.331 176.870 0.086 0.000 1.080 51 L CA 1.857 56.776 54.840 0.132 0.000 0.759 51 L CB -1.074 41.018 42.059 0.055 0.000 0.914 51 L HN 0.143 nan 8.230 nan 0.000 0.439 52 A N -0.350 122.522 122.820 0.087 0.000 1.978 52 A HA -0.095 4.226 4.320 0.003 0.000 0.220 52 A C 2.398 179.978 177.584 -0.007 0.000 1.170 52 A CA 1.716 53.815 52.037 0.103 0.000 0.636 52 A CB -0.999 18.091 19.000 0.151 0.000 0.810 52 A HN 0.571 nan 8.150 nan 0.000 0.448 53 A N -0.574 122.233 122.820 -0.021 0.000 1.854 53 A HA 0.056 4.378 4.320 0.003 0.000 0.214 53 A C 2.197 179.736 177.584 -0.075 0.000 1.192 53 A CA 1.554 53.542 52.037 -0.081 0.000 0.611 53 A CB -1.005 17.910 19.000 -0.141 0.000 0.832 53 A HN 0.371 nan 8.150 nan 0.000 0.442 54 V N 0.470 120.375 119.914 -0.016 0.000 2.282 54 V HA -0.315 3.807 4.120 0.003 0.000 0.249 54 V C 2.604 178.693 176.094 -0.010 0.000 1.057 54 V CA 2.198 64.533 62.300 0.058 0.000 1.032 54 V CB -0.876 31.023 31.823 0.126 0.000 0.645 54 V HN 0.567 nan 8.190 nan 0.000 0.447 55 L N -0.439 120.718 121.223 -0.110 0.000 2.083 55 L HA -0.210 4.132 4.340 0.003 0.000 0.209 55 L C 2.593 179.086 176.870 -0.627 0.000 1.083 55 L CA 2.018 56.712 54.840 -0.243 0.000 0.752 55 L CB -0.553 41.440 42.059 -0.110 0.000 0.899 55 L HN 0.439 nan 8.230 nan 0.000 0.433 56 E N -0.449 119.236 120.200 -0.857 0.000 2.072 56 E HA -0.264 4.088 4.350 0.003 0.000 0.190 56 E C 2.204 178.586 176.600 -0.363 0.000 0.982 56 E CA 0.962 56.792 56.400 -0.950 0.000 0.803 56 E CB -0.141 29.195 29.700 -0.606 0.000 0.755 56 E HN 0.406 nan 8.360 nan 0.000 0.453 57 Y N 1.455 121.583 120.300 -0.287 0.000 2.081 57 Y HA -0.271 4.280 4.550 0.002 0.000 0.280 57 Y C 1.828 177.644 175.900 -0.140 0.000 1.163 57 Y CA 1.912 59.910 58.100 -0.170 0.000 1.135 57 Y CB -0.466 37.916 38.460 -0.130 0.000 0.970 57 Y HN 0.035 nan 8.280 nan 0.000 0.498 58 L N -0.926 120.034 121.223 -0.437 0.000 2.027 58 L HA -0.203 4.138 4.340 0.003 0.000 0.206 58 L C 2.372 179.061 176.870 -0.301 0.000 1.074 58 L CA 1.717 56.290 54.840 -0.445 0.000 0.745 58 L CB -1.083 40.850 42.059 -0.210 0.000 0.898 58 L HN 0.188 nan 8.230 nan 0.000 0.433 59 T N 0.286 114.704 114.554 -0.227 0.000 2.653 59 T HA -0.299 4.053 4.350 0.003 0.000 0.268 59 T C 2.012 176.643 174.700 -0.115 0.000 1.035 59 T CA 1.643 63.675 62.100 -0.113 0.000 1.154 59 T CB -0.435 68.410 68.868 -0.039 0.000 0.862 59 T HN 0.468 nan 8.240 nan 0.000 0.441 60 A N 1.282 124.005 122.820 -0.162 0.000 1.902 60 A HA -0.135 4.187 4.320 0.003 0.000 0.217 60 A C 2.246 179.747 177.584 -0.138 0.000 1.181 60 A CA 2.039 54.010 52.037 -0.110 0.000 0.623 60 A CB -0.717 18.236 19.000 -0.079 0.000 0.818 60 A HN 0.472 nan 8.150 nan 0.000 0.443 61 E N 0.008 120.049 120.200 -0.265 0.000 2.070 61 E HA -0.195 4.156 4.350 0.003 0.000 0.197 61 E C 1.745 178.259 176.600 -0.144 0.000 1.004 61 E CA 1.667 57.917 56.400 -0.251 0.000 0.805 61 E CB -0.341 29.086 29.700 -0.455 0.000 0.744 61 E HN 0.635 nan 8.360 nan 0.000 0.451 62 I N -0.568 119.923 120.570 -0.131 0.000 2.333 62 I HA -0.163 4.009 4.170 0.003 0.000 0.246 62 I C 1.869 177.963 176.117 -0.038 0.000 1.106 62 I CA 0.709 61.968 61.300 -0.070 0.000 1.411 62 I CB 0.052 38.019 38.000 -0.056 0.000 1.082 62 I HN 0.139 nan 8.210 nan 0.000 0.420 63 L N 0.659 121.862 121.223 -0.033 0.000 2.131 63 L HA -0.222 4.120 4.340 0.003 0.000 0.210 63 L C 2.485 179.344 176.870 -0.018 0.000 1.092 63 L CA 1.261 56.094 54.840 -0.011 0.000 0.759 63 L CB -0.713 41.348 42.059 0.003 0.000 0.903 63 L HN 0.307 nan 8.230 nan 0.000 0.435 64 E N 1.000 121.181 120.200 -0.031 0.000 2.012 64 E HA -0.226 4.126 4.350 0.003 0.000 0.197 64 E C 2.163 178.748 176.600 -0.026 0.000 1.007 64 E CA 1.667 58.050 56.400 -0.028 0.000 0.816 64 E CB -0.377 29.303 29.700 -0.032 0.000 0.762 64 E HN 0.344 nan 8.360 nan 0.000 0.451 65 L N -0.241 120.965 121.223 -0.027 0.000 2.131 65 L HA -0.155 4.186 4.340 0.003 0.000 0.210 65 L C 2.452 179.314 176.870 -0.014 0.000 1.092 65 L CA 1.097 55.925 54.840 -0.020 0.000 0.759 65 L CB -0.516 41.531 42.059 -0.019 0.000 0.903 65 L HN 0.230 nan 8.230 nan 0.000 0.435 66 A N 0.218 123.035 122.820 -0.006 0.000 1.874 66 A HA -0.027 4.295 4.320 0.003 0.000 0.214 66 A C 2.437 180.001 177.584 -0.034 0.000 1.189 66 A CA 1.293 53.340 52.037 0.016 0.000 0.615 66 A CB -1.260 17.765 19.000 0.041 0.000 0.830 66 A HN 0.389 nan 8.150 nan 0.000 0.443 67 G N 0.574 109.351 108.800 -0.039 0.000 2.513 67 G HA2 -0.372 3.590 3.960 0.003 0.000 0.219 67 G HA3 -0.372 3.590 3.960 0.003 0.000 0.219 67 G C 1.394 176.238 174.900 -0.094 0.000 1.160 67 G CA 1.416 46.476 45.100 -0.067 0.000 0.767 67 G HN 0.533 nan 8.290 nan 0.000 0.571 68 N N 1.274 119.934 118.700 -0.066 0.000 2.084 68 N HA -0.061 4.680 4.740 0.003 0.000 0.190 68 N C 2.521 177.979 175.510 -0.088 0.000 1.030 68 N CA 1.409 54.421 53.050 -0.063 0.000 0.849 68 N CB -0.746 37.719 38.487 -0.037 0.000 1.012 68 N HN 0.341 nan 8.380 nan 0.000 0.423 69 A N 1.199 123.967 122.820 -0.087 0.000 1.908 69 A HA -0.024 4.298 4.320 0.003 0.000 0.218 69 A C 2.396 179.813 177.584 -0.278 0.000 1.181 69 A CA 2.067 54.051 52.037 -0.088 0.000 0.627 69 A CB -0.983 18.026 19.000 0.016 0.000 0.818 69 A HN 0.322 nan 8.150 nan 0.000 0.445 70 A N -0.245 122.230 122.820 -0.575 0.000 1.869 70 A HA -0.271 4.051 4.320 0.003 0.000 0.218 70 A C 2.301 179.678 177.584 -0.345 0.000 1.203 70 A CA 2.086 53.602 52.037 -0.868 0.000 0.638 70 A CB -0.686 17.971 19.000 -0.572 0.000 0.831 70 A HN 0.539 nan 8.150 nan 0.000 0.450 71 R N -0.566 119.815 120.500 -0.199 0.000 2.096 71 R HA -0.198 4.144 4.340 0.003 0.000 0.240 71 R C 1.567 177.822 176.300 -0.075 0.000 1.139 71 R CA 2.034 58.071 56.100 -0.105 0.000 0.952 71 R CB -0.602 29.654 30.300 -0.074 0.000 0.854 71 R HN 0.524 nan 8.270 nan 0.000 0.436 72 D N 0.319 120.677 120.400 -0.070 0.000 2.228 72 D HA -0.148 4.493 4.640 0.003 0.000 0.203 72 D C 0.695 176.982 176.300 -0.022 0.000 0.988 72 D CA 1.056 55.034 54.000 -0.037 0.000 0.864 72 D CB -0.269 40.516 40.800 -0.025 0.000 0.928 72 D HN 0.328 nan 8.370 nan 0.000 0.469 73 N N 0.411 119.093 118.700 -0.030 0.000 2.279 73 N HA 0.045 4.786 4.740 0.003 0.000 0.226 73 N C -0.279 175.236 175.510 0.007 0.000 1.126 73 N CA -0.030 53.028 53.050 0.013 0.000 0.846 73 N CB 0.722 39.257 38.487 0.081 0.000 1.050 73 N HN 0.058 nan 8.380 nan 0.000 0.502 74 K N 0.368 120.759 120.400 -0.016 0.000 3.071 74 K HA -0.165 4.157 4.320 0.003 0.000 0.265 74 K C -0.730 175.866 176.600 -0.007 0.000 1.060 74 K CA 0.910 57.190 56.287 -0.011 0.000 0.767 74 K CB -0.652 31.849 32.500 0.001 0.000 1.241 74 K HN 0.145 nan 8.250 nan 0.000 0.486 75 K N -0.648 119.734 120.400 -0.029 0.000 2.318 75 K HA 0.321 4.642 4.320 0.003 0.000 0.249 75 K C 1.026 177.603 176.600 -0.038 0.000 0.942 75 K CA -0.333 55.949 56.287 -0.008 0.000 0.808 75 K CB 1.809 34.343 32.500 0.055 0.000 1.189 75 K HN 0.126 nan 8.250 nan 0.000 0.428 76 T N -1.688 112.861 114.554 -0.007 0.000 3.054 76 T HA 0.147 4.498 4.350 0.003 0.000 0.255 76 T C 0.399 175.103 174.700 0.006 0.000 1.035 76 T CA -0.039 62.054 62.100 -0.012 0.000 0.941 76 T CB 0.250 69.116 68.868 -0.004 0.000 1.026 76 T HN 0.430 nan 8.240 nan 0.000 0.533 77 R N 1.299 121.821 120.500 0.037 0.000 2.360 77 R HA 0.549 4.890 4.340 0.003 0.000 0.318 77 R C -0.753 175.639 176.300 0.154 0.000 0.950 77 R CA -0.868 55.274 56.100 0.069 0.000 0.837 77 R CB 0.720 31.058 30.300 0.063 0.000 1.165 77 R HN 0.365 nan 8.270 nan 0.000 0.458 78 I N 7.348 128.004 120.570 0.144 0.000 2.581 78 I HA 0.047 4.218 4.170 0.003 0.000 0.285 78 I C 0.859 177.101 176.117 0.209 0.000 1.129 78 I CA 0.302 61.776 61.300 0.291 0.000 1.397 78 I CB 0.106 38.193 38.000 0.144 0.000 1.399 78 I HN 0.533 nan 8.210 nan 0.000 0.537 79 I N 4.823 125.483 120.570 0.151 0.000 3.100 79 I HA 0.476 4.648 4.170 0.003 0.000 0.312 79 I C -2.115 173.914 176.117 -0.147 0.000 1.063 79 I CA -2.467 58.774 61.300 -0.099 0.000 1.031 79 I CB 1.149 39.029 38.000 -0.201 0.000 1.243 79 I HN 0.187 nan 8.210 nan 0.000 0.483 80 P HA -0.144 nan 4.420 nan 0.000 0.219 80 P C 1.373 178.611 177.300 -0.103 0.000 1.146 80 P CA 1.188 64.242 63.100 -0.077 0.000 0.808 80 P CB -0.055 31.612 31.700 -0.054 0.000 0.779 81 R N -0.103 120.279 120.500 -0.195 0.000 2.083 81 R HA -0.191 4.151 4.340 0.003 0.000 0.237 81 R C 2.064 178.311 176.300 -0.089 0.000 1.137 81 R CA 1.968 57.966 56.100 -0.171 0.000 0.951 81 R CB -1.602 28.556 30.300 -0.237 0.000 0.851 81 R HN 0.356 nan 8.270 nan 0.000 0.434 82 H N -0.345 118.724 119.070 -0.002 0.000 2.293 82 H HA -0.061 4.496 4.556 0.003 0.000 0.300 82 H C 2.040 177.365 175.328 -0.004 0.000 1.082 82 H CA 1.553 57.600 56.048 -0.003 0.000 1.308 82 H CB -0.186 29.575 29.762 -0.002 0.000 1.375 82 H HN 0.092 nan 8.280 nan 0.000 0.495 83 L N 0.468 121.752 121.223 0.103 0.000 2.081 83 L HA -0.273 4.069 4.340 0.003 0.000 0.212 83 L C 2.696 179.584 176.870 0.029 0.000 1.080 83 L CA 1.535 56.404 54.840 0.049 0.000 0.754 83 L CB -0.412 41.663 42.059 0.028 0.000 0.893 83 L HN 0.312 nan 8.230 nan 0.000 0.433 84 Q N 0.689 120.500 119.800 0.018 0.000 1.994 84 Q HA -0.143 4.199 4.340 0.003 0.000 0.198 84 Q C 2.239 178.250 176.000 0.018 0.000 0.976 84 Q CA 1.484 57.293 55.803 0.010 0.000 0.828 84 Q CB -0.368 28.368 28.738 -0.004 0.000 0.894 84 Q HN 0.398 nan 8.270 nan 0.000 0.432 85 L N 0.452 121.694 121.223 0.031 0.000 2.034 85 L HA -0.316 4.026 4.340 0.003 0.000 0.217 85 L C 2.526 179.413 176.870 0.028 0.000 1.077 85 L CA 1.422 56.283 54.840 0.036 0.000 0.769 85 L CB -1.089 41.006 42.059 0.060 0.000 0.890 85 L HN 0.425 nan 8.230 nan 0.000 0.435 86 A N -0.202 122.638 122.820 0.034 0.000 1.859 86 A HA -0.197 4.124 4.320 0.003 0.000 0.217 86 A C 2.314 179.902 177.584 0.006 0.000 1.198 86 A CA 2.373 54.421 52.037 0.017 0.000 0.629 86 A CB -1.022 17.989 19.000 0.018 0.000 0.830 86 A HN 0.209 nan 8.150 nan 0.000 0.446 87 V N 0.030 119.948 119.914 0.006 0.000 2.358 87 V HA -0.189 3.933 4.120 0.003 0.000 0.246 87 V C 2.635 178.730 176.094 0.002 0.000 1.047 87 V CA 1.997 64.297 62.300 -0.000 0.000 1.035 87 V CB -0.810 31.013 31.823 -0.000 0.000 0.658 87 V HN 0.445 nan 8.190 nan 0.000 0.452 88 R N 0.352 120.856 120.500 0.005 0.000 2.193 88 R HA 0.060 4.402 4.340 0.003 0.000 0.213 88 R C 1.694 177.997 176.300 0.005 0.000 1.055 88 R CA 0.485 56.588 56.100 0.005 0.000 0.995 88 R CB -0.803 29.500 30.300 0.006 0.000 0.893 88 R HN 0.513 nan 8.270 nan 0.000 0.459 89 N N 0.955 119.659 118.700 0.006 0.000 2.422 89 N HA -0.073 4.668 4.740 0.003 0.000 0.181 89 N C -0.489 175.023 175.510 0.003 0.000 1.080 89 N CA 0.423 53.476 53.050 0.005 0.000 0.893 89 N CB 0.208 38.699 38.487 0.007 0.000 0.973 89 N HN 0.183 nan 8.380 nan 0.000 0.456 90 D N 0.588 120.989 120.400 0.001 0.000 2.427 90 D HA 0.105 4.747 4.640 0.003 0.000 0.226 90 D C 0.940 177.241 176.300 0.001 0.000 1.076 90 D CA -0.289 53.711 54.000 -0.000 0.000 0.849 90 D CB 1.085 41.882 40.800 -0.006 0.000 1.052 90 D HN -0.078 nan 8.370 nan 0.000 0.515 91 E N 2.208 122.410 120.200 0.003 0.000 2.164 91 E HA -0.307 4.045 4.350 0.003 0.000 0.206 91 E C 0.869 177.472 176.600 0.005 0.000 1.032 91 E CA 1.528 57.931 56.400 0.005 0.000 0.832 91 E CB 0.372 30.076 29.700 0.006 0.000 0.742 91 E HN 0.661 nan 8.360 nan 0.000 0.460 92 E N -0.371 119.833 120.200 0.006 0.000 2.086 92 E HA -0.060 4.291 4.350 0.003 0.000 0.190 92 E C 2.265 178.867 176.600 0.004 0.000 0.975 92 E CA 0.301 56.706 56.400 0.009 0.000 0.813 92 E CB 0.090 29.800 29.700 0.017 0.000 0.768 92 E HN 0.243 nan 8.360 nan 0.000 0.457 93 L N 1.316 122.537 121.223 -0.004 0.000 2.156 93 L HA -0.137 4.205 4.340 0.003 0.000 0.208 93 L C 2.321 179.188 176.870 -0.004 0.000 1.095 93 L CA 0.649 55.482 54.840 -0.011 0.000 0.770 93 L CB -0.298 41.748 42.059 -0.022 0.000 0.914 93 L HN 0.136 nan 8.230 nan 0.000 0.439 94 N N 0.742 119.442 118.700 -0.001 0.000 2.084 94 N HA -0.245 4.496 4.740 0.003 0.000 0.190 94 N C 1.803 177.315 175.510 0.003 0.000 1.030 94 N CA 1.559 54.610 53.050 0.001 0.000 0.849 94 N CB -0.000 38.488 38.487 0.002 0.000 1.012 94 N HN 0.169 nan 8.380 nan 0.000 0.423 95 K N -0.182 120.221 120.400 0.004 0.000 2.002 95 K HA -0.131 4.191 4.320 0.003 0.000 0.209 95 K C 2.017 178.620 176.600 0.006 0.000 1.048 95 K CA 1.258 57.548 56.287 0.005 0.000 0.930 95 K CB -0.412 32.092 32.500 0.007 0.000 0.714 95 K HN 0.229 nan 8.250 nan 0.000 0.438 96 L N 1.277 122.504 121.223 0.006 0.000 2.079 96 L HA -0.095 4.246 4.340 0.003 0.000 0.210 96 L C 1.133 178.006 176.870 0.005 0.000 1.081 96 L CA 1.695 56.539 54.840 0.006 0.000 0.752 96 L CB -0.086 41.975 42.059 0.005 0.000 0.896 96 L HN 0.202 nan 8.230 nan 0.000 0.433 97 L N -0.252 120.972 121.223 0.003 0.000 3.073 97 L HA 0.298 4.640 4.340 0.003 0.000 0.242 97 L C 1.645 178.517 176.870 0.004 0.000 1.317 97 L CA 0.231 55.073 54.840 0.004 0.000 1.081 97 L CB -0.317 41.743 42.059 0.002 0.000 1.456 97 L HN 0.279 nan 8.230 nan 0.000 0.525 98 G N -0.154 108.649 108.800 0.005 0.000 2.623 98 G HA2 -0.079 3.883 3.960 0.003 0.000 0.214 98 G HA3 -0.079 3.883 3.960 0.003 0.000 0.214 98 G C 1.264 176.167 174.900 0.005 0.000 1.138 98 G CA 0.020 45.123 45.100 0.005 0.000 0.794 98 G HN 0.166 nan 8.290 nan 0.000 0.535 99 R N 0.155 120.659 120.500 0.006 0.000 2.652 99 R HA 0.387 4.728 4.340 0.003 0.000 0.372 99 R C -0.668 175.636 176.300 0.007 0.000 1.104 99 R CA -0.262 55.842 56.100 0.006 0.000 1.072 99 R CB 0.289 30.593 30.300 0.007 0.000 1.367 99 R HN 0.185 nan 8.270 nan 0.000 0.577 100 V N 0.184 120.102 119.914 0.006 0.000 2.864 100 V HA 0.536 4.658 4.120 0.003 0.000 0.314 100 V C 0.019 176.115 176.094 0.005 0.000 1.073 100 V CA -0.625 61.679 62.300 0.006 0.000 0.956 100 V CB 2.554 34.382 31.823 0.007 0.000 1.023 100 V HN 0.070 nan 8.190 nan 0.000 0.435 101 T N 4.146 118.702 114.554 0.004 0.000 2.812 101 T HA 0.600 4.951 4.350 0.003 0.000 0.282 101 T C -0.427 174.274 174.700 0.001 0.000 0.990 101 T CA -0.145 61.956 62.100 0.002 0.000 0.960 101 T CB 1.017 69.886 68.868 0.002 0.000 0.948 101 T HN 0.388 nan 8.240 nan 0.000 0.438 102 I N 3.039 123.609 120.570 -0.001 0.000 2.297 102 I HA 0.415 4.587 4.170 0.003 0.000 0.291 102 I C 0.982 177.095 176.117 -0.007 0.000 1.033 102 I CA -0.851 60.447 61.300 -0.003 0.000 1.253 102 I CB 0.833 38.831 38.000 -0.004 0.000 1.396 102 I HN 0.700 nan 8.210 nan 0.000 0.476 103 A N 6.137 128.953 122.820 -0.007 0.000 2.540 103 A HA 0.057 4.379 4.320 0.003 0.000 0.239 103 A C 0.924 178.498 177.584 -0.017 0.000 1.061 103 A CA 0.165 52.197 52.037 -0.009 0.000 0.758 103 A CB 0.160 19.156 19.000 -0.007 0.000 0.991 103 A HN 0.831 nan 8.150 nan 0.000 0.502 104 Q N -0.017 119.772 119.800 -0.019 0.000 2.494 104 Q HA -0.198 4.144 4.340 0.003 0.000 0.266 104 Q C 0.994 176.971 176.000 -0.038 0.000 1.053 104 Q CA 1.425 57.211 55.803 -0.028 0.000 1.029 104 Q CB -2.008 26.711 28.738 -0.031 0.000 1.423 104 Q HN 1.264 nan 8.270 nan 0.000 0.516 105 G N -0.982 107.800 108.800 -0.029 0.000 2.608 105 G HA2 0.399 4.360 3.960 0.003 0.000 0.210 105 G HA3 0.399 4.360 3.960 0.003 0.000 0.210 105 G C 0.818 175.703 174.900 -0.025 0.000 1.139 105 G CA 1.027 46.109 45.100 -0.031 0.000 0.812 105 G HN 0.988 nan 8.290 nan 0.000 0.529 106 G N -0.991 107.798 108.800 -0.018 0.000 2.681 106 G HA2 0.149 4.111 3.960 0.003 0.000 0.220 106 G HA3 0.149 4.111 3.960 0.003 0.000 0.220 106 G C 0.053 174.949 174.900 -0.008 0.000 1.353 106 G CA 0.257 45.349 45.100 -0.013 0.000 0.872 106 G HN 1.437 nan 8.290 nan 0.000 0.557 107 V N -2.178 117.733 119.914 -0.005 0.000 3.234 107 V HA 0.862 4.984 4.120 0.003 0.000 0.317 107 V C 0.987 177.082 176.094 0.001 0.000 1.147 107 V CA -1.267 61.032 62.300 -0.001 0.000 1.037 107 V CB 1.509 33.332 31.823 -0.001 0.000 1.148 107 V HN 1.013 nan 8.190 nan 0.000 0.455 108 L N 1.456 122.681 121.223 0.003 0.000 2.331 108 L HA 0.408 4.750 4.340 0.003 0.000 0.278 108 L C -2.111 174.762 176.870 0.005 0.000 1.106 108 L CA -1.426 53.417 54.840 0.006 0.000 0.824 108 L CB 0.730 42.792 42.059 0.006 0.000 1.142 108 L HN 0.530 nan 8.230 nan 0.000 0.443 109 P HA 0.016 nan 4.420 nan 0.000 0.257 109 P C -0.980 176.323 177.300 0.004 0.000 1.189 109 P CA 0.430 63.533 63.100 0.005 0.000 0.780 109 P CB 0.148 31.852 31.700 0.006 0.000 0.772 110 N N 3.807 122.509 118.700 0.003 0.000 2.578 110 N HA 0.284 5.025 4.740 0.003 0.000 0.282 110 N C -1.738 173.774 175.510 0.003 0.000 1.119 110 N CA -0.437 52.615 53.050 0.003 0.000 0.948 110 N CB 0.884 39.373 38.487 0.003 0.000 1.546 110 N HN 0.073 nan 8.380 nan 0.000 0.525 111 I N 2.106 122.678 120.570 0.002 0.000 2.406 111 I HA 0.323 4.494 4.170 0.003 0.000 0.290 111 I C 0.184 176.302 176.117 0.002 0.000 0.999 111 I CA -0.946 60.355 61.300 0.002 0.000 1.124 111 I CB 1.851 39.853 38.000 0.002 0.000 1.289 111 I HN 0.287 nan 8.210 nan 0.000 0.441 112 Q N 3.289 123.090 119.800 0.002 0.000 2.364 112 Q HA 0.153 4.494 4.340 0.003 0.000 0.267 112 Q C 1.049 177.050 176.000 0.002 0.000 0.999 112 Q CA 0.084 55.888 55.803 0.002 0.000 0.886 112 Q CB 1.334 30.073 28.738 0.002 0.000 1.243 112 Q HN 0.702 nan 8.270 nan 0.000 0.415 113 S N 1.582 117.283 115.700 0.002 0.000 2.369 113 S HA -0.187 4.284 4.470 0.003 0.000 0.225 113 S C 1.889 176.490 174.600 0.001 0.000 1.043 113 S CA 1.859 60.060 58.200 0.001 0.000 1.074 113 S CB -0.469 62.731 63.200 0.001 0.000 0.962 113 S HN 0.683 nan 8.310 nan 0.000 0.433 114 V N 0.715 120.630 119.914 0.001 0.000 2.636 114 V HA -0.132 3.990 4.120 0.003 0.000 0.258 114 V C 1.605 177.700 176.094 0.001 0.000 1.092 114 V CA 1.703 64.004 62.300 0.001 0.000 1.110 114 V CB -0.964 30.860 31.823 0.001 0.000 0.685 114 V HN 0.496 nan 8.190 nan 0.000 0.481 115 L N -0.558 120.665 121.223 0.001 0.000 2.446 115 L HA 0.284 4.625 4.340 0.003 0.000 0.219 115 L C 1.085 177.956 176.870 0.001 0.000 1.116 115 L CA 0.133 54.974 54.840 0.001 0.000 0.844 115 L CB -0.206 41.854 42.059 0.001 0.000 0.970 115 L HN 0.311 nan 8.230 nan 0.000 0.457 116 L N 1.529 122.753 121.223 0.001 0.000 2.397 116 L HA 0.212 4.554 4.340 0.003 0.000 0.271 116 L C -1.648 175.222 176.870 0.001 0.000 1.148 116 L CA -1.641 53.199 54.840 0.001 0.000 0.825 116 L CB -0.112 41.948 42.059 0.001 0.000 1.117 116 L HN -0.075 nan 8.230 nan 0.000 0.456 117 P HA 0.338 nan 4.420 nan 0.000 0.274 117 P C -0.893 176.408 177.300 0.001 0.000 1.246 117 P CA -0.456 62.645 63.100 0.001 0.000 0.795 117 P CB 1.601 33.302 31.700 0.001 0.000 1.006 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.322 4.320 0.003 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543