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 1xou_1_B DATA FIRST_RESID 2 DATA SEQUENCE GIVSQTRNKE LLDKKIRSEI EAIKKIIAEF DVVKESVNEL SEKAKTDPQA DATA SEQUENCE AEKLNKLIEG YTYGEERKLY DSALSKIEKL IETL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 I N 0.836 121.405 120.570 -0.000 0.000 2.145 3 I HA -0.205 3.965 4.170 -0.000 0.000 0.244 3 I C 2.997 179.113 176.117 -0.000 0.000 1.075 3 I CA 1.508 62.808 61.300 -0.000 0.000 1.332 3 I CB -0.740 37.260 38.000 -0.000 0.000 1.033 3 I HN 0.326 nan 8.210 nan 0.000 0.410 4 V N 0.111 120.025 119.914 -0.000 0.000 2.287 4 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 4 V C 2.600 178.694 176.094 -0.000 0.000 1.053 4 V CA 2.068 64.368 62.300 -0.000 0.000 1.027 4 V CB -0.704 31.119 31.823 -0.000 0.000 0.646 4 V HN 0.372 nan 8.190 nan 0.000 0.447 5 S N -1.046 114.654 115.700 -0.000 0.000 2.356 5 S HA -0.273 4.197 4.470 -0.000 0.000 0.223 5 S C 2.012 176.611 174.600 -0.000 0.000 1.032 5 S CA 1.639 59.839 58.200 -0.000 0.000 1.005 5 S CB -0.301 62.898 63.200 -0.000 0.000 0.867 5 S HN 0.638 nan 8.310 nan 0.000 0.449 6 Q N 0.120 119.920 119.800 -0.000 0.000 2.061 6 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 6 Q C 2.333 178.333 176.000 -0.000 0.000 0.984 6 Q CA 1.792 57.595 55.803 -0.000 0.000 0.846 6 Q CB -0.476 28.262 28.738 -0.001 0.000 0.902 6 Q HN 0.500 nan 8.270 nan 0.000 0.421 7 T N 0.455 115.009 114.554 -0.000 0.000 2.746 7 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 7 T C 1.707 176.407 174.700 -0.000 0.000 1.039 7 T CA 1.473 63.573 62.100 -0.000 0.000 1.142 7 T CB -0.219 68.649 68.868 -0.000 0.000 0.866 7 T HN 0.263 nan 8.240 nan 0.000 0.444 8 R N 1.174 121.674 120.500 -0.000 0.000 2.081 8 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 8 R C 2.173 178.473 176.300 -0.000 0.000 1.131 8 R CA 1.778 57.878 56.100 0.000 0.000 0.960 8 R CB -0.286 30.014 30.300 0.000 0.000 0.856 8 R HN 0.487 nan 8.270 nan 0.000 0.436 9 N N -0.334 118.366 118.700 -0.000 0.000 2.188 9 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 9 N C 1.438 176.947 175.510 -0.000 0.000 1.018 9 N CA 1.210 54.260 53.050 -0.000 0.000 0.858 9 N CB 0.083 38.570 38.487 -0.001 0.000 0.989 9 N HN 0.199 nan 8.380 nan 0.000 0.426 10 K N 1.004 121.404 120.400 -0.000 0.000 2.148 10 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 10 K C 1.642 178.242 176.600 -0.000 0.000 1.050 10 K CA 0.949 57.235 56.287 -0.001 0.000 0.942 10 K CB 0.085 32.585 32.500 -0.001 0.000 0.724 10 K HN 0.271 nan 8.250 nan 0.000 0.446 11 E N 0.598 120.798 120.200 -0.000 0.000 2.072 11 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 11 E C 1.960 178.560 176.600 0.000 0.000 0.985 11 E CA 0.593 56.993 56.400 0.000 0.000 0.801 11 E CB 0.037 29.738 29.700 0.000 0.000 0.750 11 E HN 0.142 nan 8.360 nan 0.000 0.452 12 L N 0.669 121.892 121.223 0.000 0.000 1.970 12 L HA -0.216 4.123 4.340 -0.000 0.000 0.212 12 L C 2.437 179.307 176.870 0.000 0.000 1.071 12 L CA 1.343 56.183 54.840 0.000 0.000 0.751 12 L CB -0.744 41.315 42.059 0.000 0.000 0.889 12 L HN 0.246 nan 8.230 nan 0.000 0.432 13 L N 0.161 121.384 121.223 -0.000 0.000 1.971 13 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 13 L C 2.563 179.432 176.870 -0.000 0.000 1.072 13 L CA 2.002 56.842 54.840 -0.000 0.000 0.758 13 L CB -1.396 40.663 42.059 -0.001 0.000 0.889 13 L HN 0.437 nan 8.230 nan 0.000 0.433 14 D N -0.378 120.022 120.400 -0.000 0.000 2.116 14 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 14 D C 1.998 178.298 176.300 0.001 0.000 0.998 14 D CA 1.587 55.587 54.000 0.000 0.000 0.836 14 D CB 0.230 41.030 40.800 0.000 0.000 0.951 14 D HN 0.355 nan 8.370 nan 0.000 0.449 15 K N 0.114 120.515 120.400 0.001 0.000 2.057 15 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 15 K C 2.332 178.933 176.600 0.002 0.000 1.049 15 K CA 1.025 57.313 56.287 0.002 0.000 0.931 15 K CB -0.010 32.491 32.500 0.002 0.000 0.714 15 K HN -0.055 nan 8.250 nan 0.000 0.440 16 K N 1.188 121.589 120.400 0.001 0.000 2.032 16 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 16 K C 1.855 178.456 176.600 0.002 0.000 1.048 16 K CA 1.215 57.503 56.287 0.002 0.000 0.927 16 K CB -0.147 32.353 32.500 0.001 0.000 0.712 16 K HN 0.092 nan 8.250 nan 0.000 0.441 17 I N -0.177 120.394 120.570 0.001 0.000 2.226 17 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 17 I C 2.122 178.240 176.117 0.002 0.000 1.100 17 I CA 1.008 62.308 61.300 0.000 0.000 1.374 17 I CB -0.109 37.890 38.000 -0.001 0.000 1.057 17 I HN 0.061 nan 8.210 nan 0.000 0.413 18 R N 0.699 121.200 120.500 0.002 0.000 2.120 18 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 18 R C 2.456 178.759 176.300 0.005 0.000 1.123 18 R CA 1.326 57.428 56.100 0.003 0.000 0.975 18 R CB -0.558 29.744 30.300 0.003 0.000 0.866 18 R HN 0.240 nan 8.270 nan 0.000 0.446 19 S N 0.109 115.812 115.700 0.005 0.000 2.368 19 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 19 S C 1.634 176.239 174.600 0.008 0.000 1.029 19 S CA 1.081 59.285 58.200 0.007 0.000 0.988 19 S CB -0.198 63.006 63.200 0.006 0.000 0.838 19 S HN 0.227 nan 8.310 nan 0.000 0.462 20 E N 1.180 121.384 120.200 0.006 0.000 2.153 20 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 20 E C 1.796 178.401 176.600 0.008 0.000 0.988 20 E CA 0.693 57.097 56.400 0.007 0.000 0.811 20 E CB -0.230 29.472 29.700 0.003 0.000 0.746 20 E HN 0.363 nan 8.360 nan 0.000 0.466 21 I N 0.849 121.423 120.570 0.007 0.000 2.233 21 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 21 I C 1.906 178.030 176.117 0.012 0.000 1.093 21 I CA 1.149 62.454 61.300 0.007 0.000 1.380 21 I CB -1.251 36.752 38.000 0.005 0.000 1.067 21 I HN 0.127 nan 8.210 nan 0.000 0.413 22 E N 1.371 121.579 120.200 0.013 0.000 2.110 22 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 22 E C 2.347 178.960 176.600 0.021 0.000 0.988 22 E CA 1.409 57.819 56.400 0.016 0.000 0.804 22 E CB -0.341 29.367 29.700 0.013 0.000 0.745 22 E HN 0.462 nan 8.360 nan 0.000 0.458 23 A N 1.403 124.235 122.820 0.020 0.000 1.883 23 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 23 A C 2.373 179.979 177.584 0.037 0.000 1.186 23 A CA 1.367 53.419 52.037 0.026 0.000 0.624 23 A CB -0.724 18.289 19.000 0.022 0.000 0.822 23 A HN 0.182 nan 8.150 nan 0.000 0.444 24 I N -0.556 120.034 120.570 0.033 0.000 2.179 24 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 24 I C 2.440 178.586 176.117 0.049 0.000 1.088 24 I CA 1.675 62.999 61.300 0.041 0.000 1.357 24 I CB -0.328 37.685 38.000 0.022 0.000 1.051 24 I HN 0.290 nan 8.210 nan 0.000 0.409 25 K N 0.892 121.314 120.400 0.037 0.000 2.103 25 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 25 K C 2.103 178.734 176.600 0.052 0.000 1.048 25 K CA 1.406 57.716 56.287 0.038 0.000 0.930 25 K CB -0.127 32.389 32.500 0.027 0.000 0.716 25 K HN 0.318 nan 8.250 nan 0.000 0.444 26 K N 0.501 120.931 120.400 0.051 0.000 2.031 26 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 26 K C 2.068 178.718 176.600 0.082 0.000 1.049 26 K CA 0.944 57.263 56.287 0.054 0.000 0.939 26 K CB -0.059 32.465 32.500 0.040 0.000 0.717 26 K HN 0.024 nan 8.250 nan 0.000 0.438 27 I N 1.582 122.212 120.570 0.100 0.000 2.194 27 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 27 I C 2.311 178.597 176.117 0.281 0.000 1.093 27 I CA 1.623 63.020 61.300 0.162 0.000 1.355 27 I CB -0.926 37.179 38.000 0.175 0.000 1.046 27 I HN 0.194 nan 8.210 nan 0.000 0.413 28 I N 0.898 121.592 120.570 0.207 0.000 2.226 28 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 28 I C 2.767 179.011 176.117 0.212 0.000 1.100 28 I CA 1.333 62.753 61.300 0.200 0.000 1.374 28 I CB -0.355 37.694 38.000 0.081 0.000 1.057 28 I HN 0.145 nan 8.210 nan 0.000 0.413 29 A N 0.538 123.442 122.820 0.140 0.000 1.877 29 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 29 A C 2.135 179.786 177.584 0.112 0.000 1.186 29 A CA 1.595 53.696 52.037 0.105 0.000 0.620 29 A CB -0.633 18.407 19.000 0.066 0.000 0.822 29 A HN 0.458 nan 8.150 nan 0.000 0.443 30 E N -1.260 119.000 120.200 0.101 0.000 2.331 30 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 30 E C 1.264 177.866 176.600 0.003 0.000 1.008 30 E CA 0.809 57.227 56.400 0.031 0.000 0.843 30 E CB -0.309 29.383 29.700 -0.014 0.000 0.761 30 E HN 0.714 nan 8.360 nan 0.000 0.507 31 F N 0.991 120.957 119.950 0.026 0.000 2.641 31 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 31 F C 1.823 177.628 175.800 0.010 0.000 1.146 31 F CA 0.985 59.002 58.000 0.028 0.000 1.464 31 F CB 0.111 39.138 39.000 0.044 0.000 1.101 31 F HN -0.040 nan 8.300 nan 0.000 0.585 32 D N -0.777 119.704 120.400 0.135 0.000 2.194 32 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 32 D C 2.183 178.499 176.300 0.027 0.000 0.964 32 D CA 0.744 54.790 54.000 0.077 0.000 0.846 32 D CB 0.180 41.013 40.800 0.055 0.000 0.962 32 D HN 0.037 nan 8.370 nan 0.000 0.490 33 V N -0.216 119.696 119.914 -0.003 0.000 2.358 33 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 33 V C 2.430 178.493 176.094 -0.053 0.000 1.047 33 V CA 1.012 63.293 62.300 -0.033 0.000 1.035 33 V CB -0.269 31.523 31.823 -0.051 0.000 0.658 33 V HN 0.150 nan 8.190 nan 0.000 0.452 34 V N -0.101 119.758 119.914 -0.092 0.000 2.407 34 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 34 V C 2.396 178.473 176.094 -0.028 0.000 1.055 34 V CA 2.276 64.512 62.300 -0.107 0.000 1.049 34 V CB -0.634 31.038 31.823 -0.252 0.000 0.662 34 V HN 0.547 nan 8.190 nan 0.000 0.455 35 K N 0.224 120.634 120.400 0.018 0.000 1.985 35 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 35 K C 2.202 178.795 176.600 -0.013 0.000 1.047 35 K CA 1.960 58.253 56.287 0.010 0.000 0.932 35 K CB -0.205 32.314 32.500 0.031 0.000 0.716 35 K HN 0.509 nan 8.250 nan 0.000 0.439 36 E N 0.060 120.254 120.200 -0.010 0.000 2.070 36 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 36 E C 2.055 178.643 176.600 -0.021 0.000 1.004 36 E CA 1.777 58.169 56.400 -0.014 0.000 0.805 36 E CB -0.041 29.652 29.700 -0.012 0.000 0.744 36 E HN 0.304 nan 8.360 nan 0.000 0.451 37 S N 0.533 116.217 115.700 -0.027 0.000 2.359 37 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 37 S C 2.160 176.743 174.600 -0.029 0.000 1.035 37 S CA 0.924 59.106 58.200 -0.029 0.000 1.018 37 S CB -0.379 62.799 63.200 -0.038 0.000 0.876 37 S HN 0.102 nan 8.310 nan 0.000 0.448 38 V N 3.197 123.090 119.914 -0.036 0.000 2.490 38 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 38 V C 1.873 177.945 176.094 -0.037 0.000 1.061 38 V CA 1.571 63.846 62.300 -0.043 0.000 1.064 38 V CB -0.652 31.129 31.823 -0.071 0.000 0.670 38 V HN 0.455 nan 8.190 nan 0.000 0.461 39 N N -0.163 118.518 118.700 -0.032 0.000 2.270 39 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 39 N C 1.715 177.213 175.510 -0.020 0.000 1.016 39 N CA 1.360 54.395 53.050 -0.026 0.000 0.870 39 N CB -0.160 38.314 38.487 -0.021 0.000 0.979 39 N HN 0.625 nan 8.380 nan 0.000 0.431 40 E N 1.161 121.349 120.200 -0.019 0.000 2.072 40 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 40 E C 2.001 178.593 176.600 -0.014 0.000 0.985 40 E CA 0.324 56.715 56.400 -0.015 0.000 0.801 40 E CB -0.073 29.619 29.700 -0.015 0.000 0.750 40 E HN 0.225 nan 8.360 nan 0.000 0.452 41 L N 0.869 122.082 121.223 -0.016 0.000 2.127 41 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 41 L C 2.200 179.062 176.870 -0.012 0.000 1.089 41 L CA 0.924 55.755 54.840 -0.014 0.000 0.757 41 L CB -0.116 41.934 42.059 -0.015 0.000 0.899 41 L HN 0.137 nan 8.230 nan 0.000 0.434 42 S N -0.420 115.271 115.700 -0.015 0.000 2.338 42 S HA -0.166 4.304 4.470 -0.000 0.000 0.218 42 S C 1.680 176.274 174.600 -0.010 0.000 1.032 42 S CA 1.106 59.298 58.200 -0.013 0.000 0.999 42 S CB -0.174 63.016 63.200 -0.016 0.000 0.905 42 S HN 0.431 nan 8.310 nan 0.000 0.439 43 E N 1.290 121.484 120.200 -0.010 0.000 2.086 43 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 43 E C 1.965 178.561 176.600 -0.007 0.000 1.012 43 E CA 1.215 57.611 56.400 -0.008 0.000 0.812 43 E CB -0.352 29.343 29.700 -0.008 0.000 0.743 43 E HN 0.457 nan 8.360 nan 0.000 0.453 44 K N 0.256 120.652 120.400 -0.007 0.000 2.211 44 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 44 K C 1.974 178.571 176.600 -0.004 0.000 1.050 44 K CA 0.879 57.163 56.287 -0.005 0.000 0.945 44 K CB -0.004 32.492 32.500 -0.006 0.000 0.732 44 K HN 0.084 nan 8.250 nan 0.000 0.451 45 A N 1.291 124.108 122.820 -0.005 0.000 2.015 45 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 45 A C 1.709 179.292 177.584 -0.002 0.000 1.163 45 A CA 1.218 53.254 52.037 -0.003 0.000 0.646 45 A CB -0.227 18.771 19.000 -0.003 0.000 0.806 45 A HN 0.265 nan 8.150 nan 0.000 0.448 46 K N -0.584 119.814 120.400 -0.003 0.000 2.015 46 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 46 K C 2.262 178.861 176.600 -0.002 0.000 1.052 46 K CA 2.317 58.603 56.287 -0.002 0.000 0.937 46 K CB -0.426 32.072 32.500 -0.003 0.000 0.719 46 K HN 0.726 nan 8.250 nan 0.000 0.446 47 T N -1.898 112.655 114.554 -0.002 0.000 3.039 47 T HA -0.029 4.321 4.350 -0.000 0.000 0.250 47 T C 0.565 175.265 174.700 -0.001 0.000 1.052 47 T CA 0.122 62.221 62.100 -0.001 0.000 1.125 47 T CB 0.153 69.020 68.868 -0.002 0.000 0.908 47 T HN -0.036 nan 8.240 nan 0.000 0.473 48 D N 2.855 123.254 120.400 -0.001 0.000 2.280 48 D HA 0.309 4.949 4.640 -0.000 0.000 0.236 48 D C -1.706 174.594 176.300 0.000 0.000 1.082 48 D CA -2.654 51.346 54.000 -0.000 0.000 0.834 48 D CB 2.268 43.067 40.800 -0.001 0.000 1.100 48 D HN 0.037 nan 8.370 nan 0.000 0.486 49 P HA -0.073 nan 4.420 nan 0.000 0.236 49 P C 1.023 178.325 177.300 0.003 0.000 1.177 49 P CA 0.487 63.588 63.100 0.003 0.000 0.773 49 P CB 0.770 32.472 31.700 0.003 0.000 0.878 50 Q N 0.677 120.478 119.800 0.002 0.000 2.123 50 Q HA 0.013 4.353 4.340 -0.000 0.000 0.199 50 Q C 2.304 178.305 176.000 0.002 0.000 0.966 50 Q CA 1.748 57.552 55.803 0.002 0.000 0.845 50 Q CB -1.032 27.707 28.738 0.001 0.000 0.907 50 Q HN 0.138 nan 8.270 nan 0.000 0.439 51 A N 0.094 122.914 122.820 0.001 0.000 1.898 51 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 51 A C 2.240 179.825 177.584 0.001 0.000 1.181 51 A CA 1.597 53.634 52.037 -0.000 0.000 0.620 51 A CB -1.080 17.919 19.000 -0.002 0.000 0.819 51 A HN 0.449 nan 8.150 nan 0.000 0.442 52 A N -0.171 122.650 122.820 0.002 0.000 1.908 52 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 52 A C 1.976 179.564 177.584 0.007 0.000 1.181 52 A CA 2.243 54.282 52.037 0.004 0.000 0.627 52 A CB -0.504 18.499 19.000 0.004 0.000 0.818 52 A HN 0.540 nan 8.150 nan 0.000 0.445 53 E N 0.124 120.329 120.200 0.007 0.000 2.106 53 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 53 E C 1.930 178.536 176.600 0.010 0.000 0.984 53 E CA 1.661 58.067 56.400 0.009 0.000 0.806 53 E CB -0.177 29.528 29.700 0.009 0.000 0.750 53 E HN 0.628 nan 8.360 nan 0.000 0.458 54 K N -0.015 120.390 120.400 0.007 0.000 2.001 54 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 54 K C 2.261 178.868 176.600 0.011 0.000 1.048 54 K CA 1.249 57.542 56.287 0.008 0.000 0.932 54 K CB -0.366 32.137 32.500 0.006 0.000 0.715 54 K HN 0.184 nan 8.250 nan 0.000 0.437 55 L N 1.664 122.891 121.223 0.006 0.000 1.990 55 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 55 L C 1.899 178.775 176.870 0.010 0.000 1.072 55 L CA 1.501 56.344 54.840 0.004 0.000 0.755 55 L CB -0.445 41.613 42.059 -0.003 0.000 0.889 55 L HN 0.326 nan 8.230 nan 0.000 0.432 56 N N -0.248 118.460 118.700 0.013 0.000 2.149 56 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 56 N C 1.715 177.238 175.510 0.020 0.000 1.019 56 N CA 1.013 54.076 53.050 0.021 0.000 0.857 56 N CB -0.263 38.238 38.487 0.024 0.000 0.997 56 N HN 0.239 nan 8.380 nan 0.000 0.426 57 K N 1.238 121.647 120.400 0.015 0.000 2.057 57 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 57 K C 2.214 178.820 176.600 0.009 0.000 1.049 57 K CA 0.356 56.646 56.287 0.005 0.000 0.931 57 K CB -0.662 31.842 32.500 0.006 0.000 0.714 57 K HN 0.233 nan 8.250 nan 0.000 0.440 58 L N 0.519 121.765 121.223 0.037 0.000 2.017 58 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 58 L C 2.357 179.300 176.870 0.121 0.000 1.073 58 L CA 1.086 55.984 54.840 0.096 0.000 0.745 58 L CB -0.316 41.789 42.059 0.076 0.000 0.894 58 L HN 0.108 nan 8.230 nan 0.000 0.432 59 I N -0.313 120.289 120.570 0.054 0.000 2.163 59 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 59 I C 2.372 178.512 176.117 0.039 0.000 1.085 59 I CA 1.567 62.897 61.300 0.049 0.000 1.347 59 I CB -0.353 37.665 38.000 0.030 0.000 1.044 59 I HN 0.297 nan 8.210 nan 0.000 0.408 60 E N 0.696 120.882 120.200 -0.023 0.000 2.110 60 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 60 E C 2.309 178.675 176.600 -0.390 0.000 0.988 60 E CA 1.135 57.406 56.400 -0.214 0.000 0.804 60 E CB -0.331 29.249 29.700 -0.200 0.000 0.745 60 E HN 0.614 nan 8.360 nan 0.000 0.458 61 G N 0.155 108.849 108.800 -0.177 0.000 2.421 61 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.216 61 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.216 61 G C 1.042 175.854 174.900 -0.147 0.000 1.171 61 G CA 0.633 45.634 45.100 -0.166 0.000 0.775 61 G HN 0.249 nan 8.290 nan 0.000 0.543 62 Y N 1.478 121.715 120.300 -0.106 0.000 2.583 62 Y HA 0.039 4.588 4.550 -0.000 0.000 0.293 62 Y C 3.017 178.875 175.900 -0.069 0.000 1.157 62 Y CA 1.378 59.433 58.100 -0.076 0.000 1.315 62 Y CB 0.266 38.687 38.460 -0.066 0.000 1.021 62 Y HN 0.355 nan 8.280 nan 0.000 0.536 63 T N -3.520 111.065 114.554 0.053 0.000 3.045 63 T HA -0.040 4.310 4.350 -0.000 0.000 0.239 63 T C 0.817 175.618 174.700 0.169 0.000 1.008 63 T CA 0.839 63.010 62.100 0.117 0.000 1.143 63 T CB -0.380 68.609 68.868 0.202 0.000 0.894 63 T HN 0.369 nan 8.240 nan 0.000 0.451 64 Y N -0.033 120.284 120.300 0.028 0.000 2.830 64 Y HA 0.773 5.323 4.550 -0.000 0.000 0.255 64 Y C 0.596 176.502 175.900 0.010 0.000 1.130 64 Y CA -1.718 56.393 58.100 0.018 0.000 1.217 64 Y CB -0.040 38.431 38.460 0.017 0.000 1.296 64 Y HN 0.324 nan 8.280 nan 0.000 0.571 65 G N 0.631 109.238 108.800 -0.320 0.000 2.782 65 G HA2 0.319 4.279 3.960 -0.000 0.000 0.201 65 G HA3 0.319 4.279 3.960 -0.000 0.000 0.201 65 G C 0.117 174.936 174.900 -0.135 0.000 1.374 65 G CA -0.312 44.636 45.100 -0.253 0.000 1.039 65 G HN 0.082 nan 8.290 nan 0.000 0.576 66 E N -0.214 119.909 120.200 -0.128 0.000 2.047 66 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 66 E C 2.453 178.970 176.600 -0.137 0.000 0.987 66 E CA 1.235 57.575 56.400 -0.100 0.000 0.799 66 E CB -0.140 29.513 29.700 -0.079 0.000 0.752 66 E HN 0.471 nan 8.360 nan 0.000 0.449 67 E N -0.048 120.009 120.200 -0.238 0.000 2.070 67 E HA -0.226 4.123 4.350 -0.000 0.000 0.197 67 E C 2.021 178.428 176.600 -0.321 0.000 1.004 67 E CA 1.515 57.666 56.400 -0.415 0.000 0.805 67 E CB -0.228 28.897 29.700 -0.958 0.000 0.744 67 E HN 0.014 nan 8.360 nan 0.000 0.451 68 R N 1.345 121.695 120.500 -0.250 0.000 2.105 68 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 68 R C 1.675 178.003 176.300 0.046 0.000 1.135 68 R CA 1.760 57.823 56.100 -0.061 0.000 0.967 68 R CB -0.116 30.170 30.300 -0.024 0.000 0.861 68 R HN 0.084 nan 8.270 nan 0.000 0.442 69 K N -0.418 119.978 120.400 -0.006 0.000 2.062 69 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 69 K C 1.846 178.446 176.600 0.001 0.000 1.051 69 K CA 0.975 57.267 56.287 0.009 0.000 0.941 69 K CB -0.197 32.298 32.500 -0.007 0.000 0.719 69 K HN 0.051 nan 8.250 nan 0.000 0.440 70 L N 0.527 121.742 121.223 -0.015 0.000 2.017 70 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 70 L C 2.238 179.104 176.870 -0.007 0.000 1.073 70 L CA 1.701 56.532 54.840 -0.014 0.000 0.745 70 L CB -1.028 41.019 42.059 -0.018 0.000 0.894 70 L HN 0.185 nan 8.230 nan 0.000 0.432 71 Y N 0.860 121.109 120.300 -0.085 0.000 2.097 71 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 71 Y C 2.381 178.253 175.900 -0.047 0.000 1.152 71 Y CA 2.144 60.202 58.100 -0.070 0.000 1.136 71 Y CB -0.298 38.114 38.460 -0.080 0.000 0.975 71 Y HN 0.306 nan 8.280 nan 0.000 0.498 72 D N -0.754 119.615 120.400 -0.052 0.000 2.144 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 72 D C 2.387 178.596 176.300 -0.151 0.000 0.984 72 D CA 1.437 55.371 54.000 -0.109 0.000 0.834 72 D CB -0.456 40.364 40.800 0.032 0.000 0.955 72 D HN 0.394 nan 8.370 nan 0.000 0.465 73 S N 0.301 115.937 115.700 -0.106 0.000 2.343 73 S HA -0.166 4.304 4.470 -0.000 0.000 0.219 73 S C 2.095 176.622 174.600 -0.121 0.000 1.033 73 S CA 1.695 59.843 58.200 -0.087 0.000 1.014 73 S CB -0.192 62.975 63.200 -0.054 0.000 0.915 73 S HN 0.258 nan 8.310 nan 0.000 0.435 74 A N 1.971 124.697 122.820 -0.157 0.000 1.883 74 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 74 A C 2.295 179.756 177.584 -0.203 0.000 1.186 74 A CA 1.613 53.555 52.037 -0.160 0.000 0.624 74 A CB -1.022 17.882 19.000 -0.160 0.000 0.822 74 A HN 0.591 nan 8.150 nan 0.000 0.444 75 L N 0.708 121.728 121.223 -0.337 0.000 2.046 75 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 75 L C 2.715 179.483 176.870 -0.169 0.000 1.077 75 L CA 2.574 57.229 54.840 -0.309 0.000 0.747 75 L CB -0.628 41.140 42.059 -0.486 0.000 0.896 75 L HN 0.616 nan 8.230 nan 0.000 0.432 76 S N -1.180 114.436 115.700 -0.140 0.000 2.428 76 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 76 S C 1.828 176.389 174.600 -0.065 0.000 1.014 76 S CA 0.550 58.701 58.200 -0.082 0.000 0.957 76 S CB -0.177 62.985 63.200 -0.063 0.000 0.784 76 S HN 0.435 nan 8.310 nan 0.000 0.499 77 K N 0.634 120.990 120.400 -0.073 0.000 2.103 77 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 77 K C 1.832 178.403 176.600 -0.049 0.000 1.052 77 K CA 1.052 57.307 56.287 -0.054 0.000 0.945 77 K CB -0.234 32.234 32.500 -0.053 0.000 0.722 77 K HN 0.312 nan 8.250 nan 0.000 0.443 78 I N 1.809 122.341 120.570 -0.063 0.000 2.315 78 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 78 I C 1.862 177.953 176.117 -0.042 0.000 1.117 78 I CA 1.540 62.809 61.300 -0.051 0.000 1.404 78 I CB -0.876 37.087 38.000 -0.062 0.000 1.071 78 I HN 0.228 nan 8.210 nan 0.000 0.419 79 E N 0.621 120.793 120.200 -0.047 0.000 2.150 79 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 79 E C 2.100 178.683 176.600 -0.027 0.000 0.985 79 E CA 0.731 57.111 56.400 -0.035 0.000 0.814 79 E CB -0.034 29.645 29.700 -0.036 0.000 0.752 79 E HN 0.393 nan 8.360 nan 0.000 0.466 80 K N 0.563 120.945 120.400 -0.029 0.000 2.097 80 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 80 K C 1.974 178.563 176.600 -0.019 0.000 1.050 80 K CA 0.556 56.830 56.287 -0.022 0.000 0.938 80 K CB 0.119 32.605 32.500 -0.023 0.000 0.718 80 K HN -0.004 nan 8.250 nan 0.000 0.442 81 L N 1.368 122.578 121.223 -0.021 0.000 2.027 81 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 81 L C 2.028 178.889 176.870 -0.014 0.000 1.074 81 L CA 1.510 56.339 54.840 -0.017 0.000 0.745 81 L CB -0.492 41.556 42.059 -0.019 0.000 0.898 81 L HN 0.209 nan 8.230 nan 0.000 0.433 82 I N -0.808 119.752 120.570 -0.016 0.000 2.264 82 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 82 I C 2.517 178.627 176.117 -0.010 0.000 1.111 82 I CA 1.278 62.571 61.300 -0.012 0.000 1.382 82 I CB -0.409 37.583 38.000 -0.013 0.000 1.060 82 I HN 0.435 nan 8.210 nan 0.000 0.418 83 E N 1.238 121.431 120.200 -0.012 0.000 2.049 83 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 83 E C 1.736 178.331 176.600 -0.008 0.000 1.007 83 E CA 2.238 58.633 56.400 -0.010 0.000 0.809 83 E CB -0.181 29.512 29.700 -0.011 0.000 0.749 83 E HN 0.496 nan 8.360 nan 0.000 0.450 84 T N -0.694 113.855 114.554 -0.009 0.000 3.658 84 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 84 T C 0.624 175.321 174.700 -0.006 0.000 1.060 84 T CA -0.045 62.051 62.100 -0.007 0.000 0.962 84 T CB -0.604 68.260 68.868 -0.008 0.000 1.075 84 T HN 0.065 nan 8.240 nan 0.000 0.610 85 L N 0.000 121.219 121.223 -0.006 0.000 2.949 85 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 85 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 85 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 85 L HN 0.000 nan 8.230 nan 0.000 0.502