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 3imo_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALTVKDVNIL SQYISGVMAR ADHHAGNVEE IALALAGAIL WRKDDTNIKV DATA SEQUENCE MAHGADTKNV LWVTINGERY AFSYNHSSEK IEMRKGNIQG NTIHEFDNST DATA SEQUENCE PLSKLVEIFK GL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 3 L N 2.453 123.670 121.223 -0.010 0.000 2.298 3 L HA 0.740 5.080 4.340 0.001 0.000 0.284 3 L C -0.043 176.815 176.870 -0.020 0.000 1.013 3 L CA 0.351 55.185 54.840 -0.011 0.000 0.824 3 L CB 1.516 43.571 42.059 -0.008 0.000 1.221 3 L HN 0.616 nan 8.230 nan 0.000 0.418 4 T N 4.813 119.359 114.554 -0.013 0.000 2.749 4 T HA 0.334 4.684 4.350 0.001 0.000 0.295 4 T C -0.021 174.669 174.700 -0.016 0.000 0.936 4 T CA -0.218 61.876 62.100 -0.012 0.000 1.060 4 T CB 0.755 69.620 68.868 -0.005 0.000 0.904 4 T HN 0.362 nan 8.240 nan 0.000 0.500 5 V N 5.545 125.443 119.914 -0.027 0.000 2.247 5 V HA 0.257 4.377 4.120 0.001 0.000 0.262 5 V C 1.237 177.327 176.094 -0.008 0.000 1.096 5 V CA -0.159 62.123 62.300 -0.030 0.000 0.895 5 V CB 0.550 32.326 31.823 -0.078 0.000 1.141 5 V HN 0.841 nan 8.190 nan 0.000 0.478 6 K N 2.041 122.442 120.400 0.001 0.000 2.287 6 K HA 0.096 4.416 4.320 0.001 0.000 0.199 6 K C 0.672 177.279 176.600 0.010 0.000 1.061 6 K CA 0.361 56.653 56.287 0.008 0.000 0.976 6 K CB 0.505 33.010 32.500 0.008 0.000 0.898 6 K HN 0.830 nan 8.250 nan 0.000 0.492 7 D N -0.369 120.038 120.400 0.011 0.000 2.268 7 D HA 0.021 4.661 4.640 0.001 0.000 0.249 7 D C 1.042 177.351 176.300 0.015 0.000 1.008 7 D CA -0.403 53.604 54.000 0.012 0.000 0.939 7 D CB 2.138 42.945 40.800 0.012 0.000 1.170 7 D HN -0.245 nan 8.370 nan 0.000 0.468 8 V N 1.739 121.662 119.914 0.014 0.000 2.515 8 V HA -0.218 3.903 4.120 0.001 0.000 0.250 8 V C 1.986 178.092 176.094 0.020 0.000 1.058 8 V CA 1.307 63.616 62.300 0.016 0.000 1.064 8 V CB -0.765 31.064 31.823 0.010 0.000 0.675 8 V HN 0.553 nan 8.190 nan 0.000 0.461 9 N N 0.256 118.967 118.700 0.018 0.000 2.188 9 N HA -0.076 4.664 4.740 0.001 0.000 0.184 9 N C 1.660 177.189 175.510 0.032 0.000 1.018 9 N CA 1.194 54.257 53.050 0.021 0.000 0.858 9 N CB -0.226 38.270 38.487 0.016 0.000 0.989 9 N HN 0.297 nan 8.380 nan 0.000 0.426 10 I N 0.700 121.291 120.570 0.034 0.000 2.315 10 I HA -0.133 4.037 4.170 0.001 0.000 0.248 10 I C 2.184 178.347 176.117 0.077 0.000 1.117 10 I CA 0.523 61.852 61.300 0.048 0.000 1.404 10 I CB -1.074 36.946 38.000 0.034 0.000 1.071 10 I HN 0.098 nan 8.210 nan 0.000 0.419 11 L N 0.749 122.010 121.223 0.063 0.000 2.046 11 L HA -0.154 4.186 4.340 0.001 0.000 0.208 11 L C 2.585 179.523 176.870 0.114 0.000 1.077 11 L CA 1.822 56.717 54.840 0.091 0.000 0.747 11 L CB -0.793 41.297 42.059 0.051 0.000 0.896 11 L HN 0.052 nan 8.230 nan 0.000 0.432 12 S N -0.641 115.097 115.700 0.063 0.000 2.370 12 S HA -0.238 4.232 4.470 0.001 0.000 0.226 12 S C 1.846 176.471 174.600 0.041 0.000 1.033 12 S CA 1.554 59.778 58.200 0.039 0.000 1.011 12 S CB -0.306 62.905 63.200 0.018 0.000 0.852 12 S HN 0.597 nan 8.310 nan 0.000 0.457 13 Q N -0.649 119.187 119.800 0.059 0.000 2.084 13 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 13 Q C 1.970 178.013 176.000 0.072 0.000 0.978 13 Q CA 1.605 57.441 55.803 0.054 0.000 0.844 13 Q CB -0.314 28.462 28.738 0.062 0.000 0.898 13 Q HN 0.681 nan 8.270 nan 0.000 0.426 14 Y N 1.192 121.494 120.300 0.004 0.000 2.145 14 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 14 Y C 1.864 177.763 175.900 -0.002 0.000 1.145 14 Y CA 1.431 59.536 58.100 0.008 0.000 1.148 14 Y CB -0.224 38.245 38.460 0.014 0.000 0.981 14 Y HN 0.003 nan 8.280 nan 0.000 0.507 15 I N -0.686 119.843 120.570 -0.068 0.000 2.286 15 I HA -0.344 3.827 4.170 0.001 0.000 0.248 15 I C 2.439 178.453 176.117 -0.172 0.000 1.115 15 I CA 1.599 62.806 61.300 -0.155 0.000 1.392 15 I CB -0.520 37.463 38.000 -0.029 0.000 1.065 15 I HN 0.155 nan 8.210 nan 0.000 0.418 16 S N 0.655 116.292 115.700 -0.106 0.000 2.382 16 S HA -0.131 4.340 4.470 0.001 0.000 0.228 16 S C 2.119 176.649 174.600 -0.116 0.000 1.027 16 S CA 1.385 59.531 58.200 -0.091 0.000 0.991 16 S CB -0.670 62.501 63.200 -0.048 0.000 0.823 16 S HN 0.654 nan 8.310 nan 0.000 0.469 17 G N 1.080 109.796 108.800 -0.141 0.000 2.418 17 G HA2 -0.140 3.821 3.960 0.001 0.000 0.217 17 G HA3 -0.140 3.821 3.960 0.001 0.000 0.217 17 G C 1.447 176.236 174.900 -0.184 0.000 1.158 17 G CA 0.846 45.866 45.100 -0.134 0.000 0.771 17 G HN 0.417 nan 8.290 nan 0.000 0.545 18 V N 1.141 120.870 119.914 -0.308 0.000 2.343 18 V HA -0.149 3.972 4.120 0.001 0.000 0.247 18 V C 2.930 178.906 176.094 -0.197 0.000 1.051 18 V CA 1.652 63.781 62.300 -0.285 0.000 1.036 18 V CB -0.252 31.342 31.823 -0.381 0.000 0.654 18 V HN 0.288 nan 8.190 nan 0.000 0.451 19 M N -0.565 118.927 119.600 -0.180 0.000 2.254 19 M HA -0.014 4.466 4.480 0.001 0.000 0.265 19 M C 2.381 178.573 176.300 -0.180 0.000 1.066 19 M CA 1.858 57.061 55.300 -0.162 0.000 1.123 19 M CB -1.322 31.195 32.600 -0.138 0.000 1.388 19 M HN 0.397 nan 8.290 nan 0.000 0.425 20 A N 0.468 123.196 122.820 -0.154 0.000 1.898 20 A HA -0.145 4.175 4.320 0.001 0.000 0.216 20 A C 2.353 179.845 177.584 -0.154 0.000 1.181 20 A CA 1.348 53.293 52.037 -0.153 0.000 0.620 20 A CB -0.564 18.414 19.000 -0.036 0.000 0.819 20 A HN 0.412 nan 8.150 nan 0.000 0.442 21 R N -0.593 119.845 120.500 -0.103 0.000 2.091 21 R HA -0.128 4.213 4.340 0.001 0.000 0.238 21 R C 2.472 178.667 176.300 -0.175 0.000 1.136 21 R CA 1.318 57.365 56.100 -0.088 0.000 0.959 21 R CB -0.468 29.826 30.300 -0.011 0.000 0.856 21 R HN 0.521 nan 8.270 nan 0.000 0.437 22 A N 1.087 123.791 122.820 -0.194 0.000 1.930 22 A HA -0.206 4.114 4.320 0.001 0.000 0.217 22 A C 1.792 179.253 177.584 -0.204 0.000 1.175 22 A CA 1.751 53.666 52.037 -0.203 0.000 0.627 22 A CB -0.430 18.456 19.000 -0.189 0.000 0.815 22 A HN 0.260 nan 8.150 nan 0.000 0.443 23 D N -1.121 119.109 120.400 -0.284 0.000 2.144 23 D HA -0.171 4.470 4.640 0.001 0.000 0.199 23 D C 1.715 177.796 176.300 -0.365 0.000 0.984 23 D CA 1.403 55.192 54.000 -0.351 0.000 0.834 23 D CB -0.224 40.274 40.800 -0.504 0.000 0.955 23 D HN 0.574 nan 8.370 nan 0.000 0.465 24 H N -1.807 117.091 119.070 -0.286 0.000 2.465 24 H HA 0.147 4.703 4.556 0.001 0.000 0.289 24 H C 1.216 176.356 175.328 -0.314 0.000 1.022 24 H CA 1.134 56.944 56.048 -0.398 0.000 1.340 24 H CB 0.132 29.479 29.762 -0.691 0.000 1.437 24 H HN 0.495 nan 8.280 nan 0.000 0.539 25 H N -1.544 117.563 119.070 0.062 0.000 3.400 25 H HA 0.507 5.063 4.556 0.001 0.000 0.251 25 H C 0.353 175.686 175.328 0.009 0.000 1.040 25 H CA 0.437 56.509 56.048 0.040 0.000 1.175 25 H CB 1.374 31.158 29.762 0.036 0.000 1.487 25 H HN 0.168 nan 8.280 nan 0.000 0.505 26 A N 1.168 123.997 122.820 0.015 0.000 3.370 26 A HA 0.433 4.753 4.320 0.001 0.000 0.295 26 A C 1.362 178.905 177.584 -0.069 0.000 1.030 26 A CA 0.019 52.021 52.037 -0.059 0.000 0.883 26 A CB -0.293 18.445 19.000 -0.437 0.000 1.191 26 A HN 0.406 nan 8.150 nan 0.000 0.507 27 G N 0.415 109.204 108.800 -0.019 0.000 2.559 27 G HA2 -0.178 3.783 3.960 0.001 0.000 0.216 27 G HA3 -0.178 3.783 3.960 0.001 0.000 0.216 27 G C 1.119 176.019 174.900 -0.000 0.000 1.126 27 G CA 1.021 46.103 45.100 -0.031 0.000 0.778 27 G HN 0.601 nan 8.290 nan 0.000 0.543 28 N N 0.462 119.187 118.700 0.042 0.000 2.512 28 N HA -0.080 4.660 4.740 0.001 0.000 0.183 28 N C 1.801 177.360 175.510 0.081 0.000 1.073 28 N CA 1.352 54.448 53.050 0.075 0.000 0.911 28 N CB 0.168 38.731 38.487 0.127 0.000 0.964 28 N HN 0.329 nan 8.380 nan 0.000 0.447 29 V N -4.020 115.922 119.914 0.047 0.000 3.337 29 V HA 0.321 4.441 4.120 0.001 0.000 0.307 29 V C 1.453 177.538 176.094 -0.015 0.000 1.505 29 V CA -0.118 62.214 62.300 0.053 0.000 1.072 29 V CB -0.103 31.784 31.823 0.107 0.000 0.929 29 V HN 0.062 nan 8.190 nan 0.000 0.455 30 E N 1.752 121.924 120.200 -0.046 0.000 2.085 30 E HA -0.273 4.078 4.350 0.001 0.000 0.194 30 E C 1.941 178.503 176.600 -0.064 0.000 0.994 30 E CA 2.362 58.717 56.400 -0.075 0.000 0.801 30 E CB 0.018 29.667 29.700 -0.084 0.000 0.743 30 E HN 0.842 nan 8.360 nan 0.000 0.453 31 E N 0.008 120.182 120.200 -0.043 0.000 2.046 31 E HA -0.147 4.204 4.350 0.001 0.000 0.190 31 E C 2.132 178.701 176.600 -0.052 0.000 0.982 31 E CA 0.838 57.211 56.400 -0.045 0.000 0.800 31 E CB -0.083 29.600 29.700 -0.029 0.000 0.756 31 E HN 0.240 nan 8.360 nan 0.000 0.449 32 I N 1.231 121.782 120.570 -0.032 0.000 2.493 32 I HA -0.167 4.003 4.170 0.001 0.000 0.254 32 I C 2.058 178.118 176.117 -0.095 0.000 1.160 32 I CA 0.750 62.018 61.300 -0.053 0.000 1.445 32 I CB -0.223 37.783 38.000 0.010 0.000 1.086 32 I HN 0.015 nan 8.210 nan 0.000 0.433 33 A N 0.159 122.937 122.820 -0.068 0.000 1.940 33 A HA -0.179 4.141 4.320 0.001 0.000 0.219 33 A C 2.285 179.795 177.584 -0.122 0.000 1.176 33 A CA 1.785 53.770 52.037 -0.086 0.000 0.631 33 A CB -0.895 18.059 19.000 -0.077 0.000 0.814 33 A HN 0.483 nan 8.150 nan 0.000 0.446 34 L N -1.084 120.070 121.223 -0.114 0.000 2.056 34 L HA -0.163 4.178 4.340 0.001 0.000 0.207 34 L C 3.082 179.862 176.870 -0.149 0.000 1.078 34 L CA 1.040 55.809 54.840 -0.118 0.000 0.749 34 L CB -0.536 41.464 42.059 -0.099 0.000 0.901 34 L HN 0.443 nan 8.230 nan 0.000 0.433 35 A N -0.102 122.618 122.820 -0.165 0.000 1.930 35 A HA -0.121 4.200 4.320 0.001 0.000 0.217 35 A C 2.259 179.657 177.584 -0.310 0.000 1.175 35 A CA 1.078 52.990 52.037 -0.208 0.000 0.627 35 A CB -0.564 18.323 19.000 -0.189 0.000 0.815 35 A HN 0.326 nan 8.150 nan 0.000 0.443 36 L N -0.737 120.280 121.223 -0.343 0.000 2.046 36 L HA -0.229 4.112 4.340 0.001 0.000 0.208 36 L C 3.123 179.740 176.870 -0.421 0.000 1.077 36 L CA 1.037 55.593 54.840 -0.473 0.000 0.747 36 L CB -0.516 41.314 42.059 -0.382 0.000 0.896 36 L HN 0.470 nan 8.230 nan 0.000 0.432 37 A N 0.204 122.863 122.820 -0.267 0.000 1.865 37 A HA -0.191 4.129 4.320 0.001 0.000 0.217 37 A C 2.372 179.847 177.584 -0.182 0.000 1.191 37 A CA 1.985 53.910 52.037 -0.187 0.000 0.623 37 A CB -1.368 17.566 19.000 -0.111 0.000 0.826 37 A HN 0.458 nan 8.150 nan 0.000 0.444 38 G N -0.777 107.912 108.800 -0.185 0.000 2.421 38 G HA2 0.011 3.972 3.960 0.001 0.000 0.216 38 G HA3 0.011 3.972 3.960 0.001 0.000 0.216 38 G C 1.763 176.578 174.900 -0.142 0.000 1.171 38 G CA 1.547 46.559 45.100 -0.146 0.000 0.775 38 G HN 0.861 nan 8.290 nan 0.000 0.543 39 A N 0.539 123.175 122.820 -0.307 0.000 1.933 39 A HA 0.080 4.401 4.320 0.001 0.000 0.218 39 A C 2.401 179.742 177.584 -0.406 0.000 1.175 39 A CA 1.203 52.989 52.037 -0.418 0.000 0.628 39 A CB -0.323 17.991 19.000 -1.143 0.000 0.814 39 A HN 0.384 nan 8.150 nan 0.000 0.444 40 I N -0.487 119.831 120.570 -0.420 0.000 2.202 40 I HA -0.247 3.924 4.170 0.001 0.000 0.242 40 I C 2.308 178.414 176.117 -0.018 0.000 1.091 40 I CA 1.108 62.313 61.300 -0.158 0.000 1.368 40 I CB -0.256 37.595 38.000 -0.249 0.000 1.058 40 I HN 0.285 nan 8.210 nan 0.000 0.410 41 L N -0.738 120.471 121.223 -0.023 0.000 2.141 41 L HA -0.224 4.116 4.340 0.001 0.000 0.209 41 L C 2.421 179.368 176.870 0.128 0.000 1.094 41 L CA 1.072 55.937 54.840 0.040 0.000 0.763 41 L CB -0.665 41.404 42.059 0.017 0.000 0.908 41 L HN 0.470 nan 8.230 nan 0.000 0.437 42 W N 1.427 122.684 121.300 -0.072 0.000 2.333 42 W HA -0.185 4.475 4.660 0.000 0.000 0.316 42 W C 2.342 178.872 176.519 0.018 0.000 1.215 42 W CA 1.343 58.665 57.345 -0.038 0.000 1.278 42 W CB -0.192 29.227 29.460 -0.069 0.000 1.154 42 W HN -0.072 nan 8.180 nan 0.000 0.486 43 R N 1.157 121.604 120.500 -0.089 0.000 2.312 43 R HA 0.065 4.406 4.340 0.001 0.000 0.205 43 R C 0.657 176.920 176.300 -0.063 0.000 0.904 43 R CA 0.251 56.178 56.100 -0.289 0.000 1.052 43 R CB -0.755 29.332 30.300 -0.355 0.000 1.014 43 R HN 0.357 nan 8.270 nan 0.000 0.503 44 K N 2.332 122.751 120.400 0.032 0.000 2.414 44 K HA -0.000 4.320 4.320 0.001 0.000 0.272 44 K C -0.161 176.472 176.600 0.056 0.000 0.993 44 K CA -0.231 56.100 56.287 0.073 0.000 0.964 44 K CB 0.560 33.114 32.500 0.089 0.000 0.925 44 K HN -0.147 nan 8.250 nan 0.000 0.487 45 D N 1.711 122.152 120.400 0.067 0.000 2.376 45 D HA -0.009 4.631 4.640 0.001 0.000 0.281 45 D C 0.117 176.449 176.300 0.055 0.000 1.215 45 D CA -0.167 53.866 54.000 0.054 0.000 1.062 45 D CB -0.027 40.805 40.800 0.054 0.000 1.124 45 D HN 0.552 nan 8.370 nan 0.000 0.550 46 D N -1.698 118.729 120.400 0.046 0.000 2.355 46 D HA 0.049 4.690 4.640 0.001 0.000 0.218 46 D C -0.064 176.261 176.300 0.041 0.000 1.004 46 D CA 0.414 54.438 54.000 0.040 0.000 0.880 46 D CB -0.354 40.465 40.800 0.032 0.000 0.911 46 D HN 0.275 nan 8.370 nan 0.000 0.528 47 T N 2.066 116.650 114.554 0.050 0.000 2.902 47 T HA 0.017 4.368 4.350 0.001 0.000 0.301 47 T C 0.541 175.275 174.700 0.056 0.000 1.012 47 T CA -0.324 61.806 62.100 0.051 0.000 1.151 47 T CB 0.305 69.211 68.868 0.065 0.000 0.946 47 T HN -0.005 nan 8.240 nan 0.000 0.542 48 N N 2.560 121.285 118.700 0.042 0.000 2.454 48 N HA 0.113 4.853 4.740 0.001 0.000 0.254 48 N C 0.368 175.911 175.510 0.055 0.000 1.228 48 N CA -0.099 52.974 53.050 0.039 0.000 0.900 48 N CB 0.290 38.791 38.487 0.023 0.000 1.089 48 N HN 0.536 nan 8.380 nan 0.000 0.449 49 I N 1.829 122.428 120.570 0.049 0.000 2.752 49 I HA -0.075 4.095 4.170 0.001 0.000 0.287 49 I C 0.898 177.039 176.117 0.041 0.000 1.188 49 I CA 0.785 62.119 61.300 0.057 0.000 1.427 49 I CB 0.392 38.399 38.000 0.013 0.000 1.365 49 I HN 0.172 nan 8.210 nan 0.000 0.585 50 K N 4.815 125.269 120.400 0.090 0.000 2.422 50 K HA 0.591 4.911 4.320 0.001 0.000 0.251 50 K C -1.498 175.164 176.600 0.103 0.000 0.933 50 K CA -0.759 55.572 56.287 0.073 0.000 0.798 50 K CB 2.679 35.229 32.500 0.082 0.000 1.238 50 K HN 0.222 nan 8.250 nan 0.000 0.428 51 V N 4.122 124.046 119.914 0.017 0.000 2.313 51 V HA 0.272 4.392 4.120 0.001 0.000 0.278 51 V C -0.351 175.788 176.094 0.074 0.000 1.017 51 V CA -0.761 61.555 62.300 0.026 0.000 0.823 51 V CB 1.206 32.944 31.823 -0.142 0.000 1.010 51 V HN 0.704 nan 8.190 nan 0.000 0.443 52 M N 4.335 124.034 119.600 0.165 0.000 2.143 52 M HA 0.493 4.974 4.480 0.001 0.000 0.348 52 M C 0.272 176.471 176.300 -0.168 0.000 1.375 52 M CA -0.145 55.156 55.300 0.002 0.000 1.124 52 M CB 0.956 33.610 32.600 0.091 0.000 1.669 52 M HN 0.690 nan 8.290 nan 0.000 0.469 53 A N 4.769 127.464 122.820 -0.208 0.000 2.292 53 A HA 0.542 4.862 4.320 0.001 0.000 0.319 53 A C -0.331 177.082 177.584 -0.285 0.000 1.206 53 A CA -0.555 51.391 52.037 -0.152 0.000 0.835 53 A CB 0.346 19.340 19.000 -0.010 0.000 1.164 53 A HN 0.812 nan 8.150 nan 0.000 0.505 54 H N 2.232 121.364 119.070 0.104 0.000 2.351 54 H HA 0.376 4.933 4.556 0.001 0.000 0.232 54 H C 1.237 176.607 175.328 0.070 0.000 1.452 54 H CA 0.495 56.595 56.048 0.087 0.000 1.236 54 H CB 0.504 30.323 29.762 0.097 0.000 1.579 54 H HN 1.224 nan 8.280 nan 0.000 0.535 55 G N 0.957 109.829 108.800 0.121 0.000 2.345 55 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 55 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 55 G C 0.286 175.231 174.900 0.075 0.000 1.058 55 G CA -0.077 45.078 45.100 0.091 0.000 0.632 55 G HN 0.795 nan 8.290 nan 0.000 0.508 56 A N -0.321 122.553 122.820 0.090 0.000 2.469 56 A HA 0.706 5.027 4.320 0.001 0.000 0.299 56 A C 0.456 178.091 177.584 0.086 0.000 1.098 56 A CA 0.878 52.959 52.037 0.074 0.000 0.737 56 A CB 1.366 20.404 19.000 0.064 0.000 1.312 56 A HN 0.368 nan 8.150 nan 0.000 0.414 57 D N 0.355 120.799 120.400 0.074 0.000 2.309 57 D HA -0.124 4.517 4.640 0.001 0.000 0.212 57 D C 1.489 177.852 176.300 0.105 0.000 0.968 57 D CA 2.242 56.293 54.000 0.086 0.000 0.882 57 D CB 0.215 41.057 40.800 0.070 0.000 0.918 57 D HN 0.571 nan 8.370 nan 0.000 0.503 58 T N -3.632 110.982 114.554 0.101 0.000 3.092 58 T HA 0.202 4.552 4.350 0.001 0.000 0.258 58 T C 0.855 175.649 174.700 0.157 0.000 1.031 58 T CA -0.448 61.724 62.100 0.121 0.000 0.925 58 T CB -0.043 68.879 68.868 0.090 0.000 1.036 58 T HN -0.095 nan 8.240 nan 0.000 0.544 59 K N 2.320 122.819 120.400 0.165 0.000 3.127 59 K HA 0.299 4.619 4.320 0.001 0.000 0.236 59 K C -0.663 176.110 176.600 0.287 0.000 1.271 59 K CA -0.457 55.963 56.287 0.222 0.000 1.224 59 K CB 0.132 32.761 32.500 0.216 0.000 1.482 59 K HN 0.215 nan 8.250 nan 0.000 0.435 60 N N 0.851 119.705 118.700 0.257 0.000 2.456 60 N HA 0.236 4.976 4.740 0.001 0.000 0.288 60 N C -0.711 174.974 175.510 0.292 0.000 1.059 60 N CA -0.377 52.831 53.050 0.262 0.000 0.946 60 N CB 1.905 40.556 38.487 0.274 0.000 1.150 60 N HN -0.125 nan 8.380 nan 0.000 0.479 61 V N 2.405 122.500 119.914 0.303 0.000 2.448 61 V HA 0.364 4.484 4.120 0.001 0.000 0.295 61 V C 0.067 176.263 176.094 0.169 0.000 1.025 61 V CA -0.909 61.519 62.300 0.212 0.000 0.859 61 V CB 1.797 33.771 31.823 0.251 0.000 0.988 61 V HN 0.486 nan 8.190 nan 0.000 0.431 62 L N 4.961 126.250 121.223 0.111 0.000 2.276 62 L HA 0.554 4.894 4.340 0.001 0.000 0.286 62 L C -1.222 175.697 176.870 0.082 0.000 1.061 62 L CA -0.009 54.911 54.840 0.133 0.000 0.807 62 L CB 0.677 42.830 42.059 0.158 0.000 1.177 62 L HN 0.672 nan 8.230 nan 0.000 0.429 63 W N 5.078 126.479 121.300 0.167 0.000 2.520 63 W HA 0.669 5.330 4.660 0.001 0.000 0.323 63 W C -0.583 176.044 176.519 0.179 0.000 1.062 63 W CA -0.426 57.029 57.345 0.183 0.000 1.215 63 W CB 1.835 31.362 29.460 0.111 0.000 1.340 63 W HN 0.243 nan 8.180 nan 0.000 0.516 64 V N 2.586 122.778 119.914 0.464 0.000 3.049 64 V HA 0.650 4.771 4.120 0.001 0.000 0.309 64 V C -0.857 175.462 176.094 0.375 0.000 1.148 64 V CA -0.631 61.884 62.300 0.358 0.000 0.990 64 V CB 2.555 34.567 31.823 0.316 0.000 1.039 64 V HN 0.441 nan 8.190 nan 0.000 0.430 65 T N 6.811 121.528 114.554 0.273 0.000 2.771 65 T HA 0.647 4.997 4.350 0.001 0.000 0.281 65 T C -0.454 174.388 174.700 0.237 0.000 0.982 65 T CA 0.023 62.271 62.100 0.246 0.000 0.978 65 T CB 0.691 69.649 68.868 0.151 0.000 0.930 65 T HN 0.490 nan 8.240 nan 0.000 0.447 66 I N 3.788 124.545 120.570 0.313 0.000 2.411 66 I HA 0.318 4.489 4.170 0.001 0.000 0.284 66 I C 0.290 176.517 176.117 0.184 0.000 1.012 66 I CA -0.685 60.743 61.300 0.213 0.000 1.119 66 I CB 1.278 39.368 38.000 0.150 0.000 1.261 66 I HN 0.580 nan 8.210 nan 0.000 0.448 67 N N 5.291 124.047 118.700 0.092 0.000 2.727 67 N HA -0.197 4.544 4.740 0.001 0.000 0.251 67 N C 0.810 176.362 175.510 0.071 0.000 1.040 67 N CA 1.304 54.392 53.050 0.063 0.000 0.712 67 N CB -0.704 37.809 38.487 0.043 0.000 0.912 67 N HN 1.132 nan 8.380 nan 0.000 0.545 68 G N -1.470 107.369 108.800 0.066 0.000 2.267 68 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 68 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 68 G C -0.183 174.733 174.900 0.027 0.000 0.998 68 G CA 0.718 45.843 45.100 0.041 0.000 0.620 68 G HN 0.554 nan 8.290 nan 0.000 0.529 69 E N 0.329 120.554 120.200 0.043 0.000 2.242 69 E HA 0.553 4.904 4.350 0.001 0.000 0.275 69 E C 0.170 176.696 176.600 -0.124 0.000 1.002 69 E CA -0.725 55.620 56.400 -0.092 0.000 0.841 69 E CB 1.521 31.114 29.700 -0.178 0.000 1.109 69 E HN 0.396 nan 8.360 nan 0.000 0.394 70 R N 1.972 122.333 120.500 -0.232 0.000 2.393 70 R HA 0.346 4.686 4.340 0.001 0.000 0.310 70 R C -1.148 175.008 176.300 -0.241 0.000 0.968 70 R CA -0.417 55.665 56.100 -0.030 0.000 0.867 70 R CB 0.603 30.984 30.300 0.136 0.000 1.124 70 R HN 0.425 nan 8.270 nan 0.000 0.450 71 Y N 1.149 121.542 120.300 0.155 0.000 2.409 71 Y HA 0.547 5.097 4.550 0.000 0.000 0.343 71 Y C -0.036 175.685 175.900 -0.297 0.000 0.973 71 Y CA -0.836 57.210 58.100 -0.090 0.000 1.064 71 Y CB 2.382 40.789 38.460 -0.088 0.000 1.207 71 Y HN 0.606 nan 8.280 nan 0.000 0.452 72 A N 3.573 126.050 122.820 -0.573 0.000 2.318 72 A HA 0.817 5.137 4.320 0.001 0.000 0.324 72 A C -1.606 175.617 177.584 -0.602 0.000 1.170 72 A CA -0.501 50.984 52.037 -0.920 0.000 0.810 72 A CB 0.240 18.387 19.000 -1.423 0.000 1.198 72 A HN 0.614 nan 8.150 nan 0.000 0.484 73 F N 1.800 121.634 119.950 -0.194 0.000 2.482 73 F HA 0.643 5.170 4.527 0.000 0.000 0.331 73 F C 0.764 176.582 175.800 0.029 0.000 1.115 73 F CA 0.190 58.195 58.000 0.008 0.000 0.955 73 F CB 2.536 41.599 39.000 0.105 0.000 1.136 73 F HN 0.721 nan 8.300 nan 0.000 0.452 74 S N 1.608 117.447 115.700 0.232 0.000 2.615 74 S HA 0.539 5.010 4.470 0.001 0.000 0.269 74 S C -2.003 172.761 174.600 0.275 0.000 1.161 74 S CA -0.888 57.445 58.200 0.222 0.000 0.817 74 S CB 1.697 64.973 63.200 0.128 0.000 1.131 74 S HN 0.493 nan 8.310 nan 0.000 0.467 75 Y N 2.268 122.652 120.300 0.141 0.000 2.330 75 Y HA 0.591 5.141 4.550 0.001 0.000 0.336 75 Y C -0.316 175.653 175.900 0.114 0.000 1.036 75 Y CA -0.945 57.234 58.100 0.132 0.000 1.125 75 Y CB 1.227 39.770 38.460 0.138 0.000 1.194 75 Y HN 0.860 nan 8.280 nan 0.000 0.469 76 N N 5.017 123.422 118.700 -0.493 0.000 2.457 76 N HA 0.034 4.774 4.740 0.001 0.000 0.250 76 N C 0.639 175.660 175.510 -0.814 0.000 0.982 76 N CA -0.202 52.562 53.050 -0.478 0.000 0.941 76 N CB 0.306 38.604 38.487 -0.315 0.000 1.120 76 N HN 0.966 nan 8.380 nan 0.000 0.505 77 H N 1.469 120.252 119.070 -0.479 0.000 2.556 77 H HA 0.145 4.701 4.556 0.001 0.000 0.268 77 H C 0.275 175.516 175.328 -0.146 0.000 0.996 77 H CA 0.103 55.977 56.048 -0.290 0.000 1.157 77 H CB 0.439 30.224 29.762 0.038 0.000 1.355 77 H HN 0.303 nan 8.280 nan 0.000 0.597 78 S N 0.998 116.426 115.700 -0.453 0.000 2.371 78 S HA -0.106 4.364 4.470 0.001 0.000 0.219 78 S C 2.293 176.799 174.600 -0.156 0.000 1.040 78 S CA 1.028 59.079 58.200 -0.248 0.000 0.958 78 S CB -0.007 63.027 63.200 -0.276 0.000 0.860 78 S HN 0.690 nan 8.310 nan 0.000 0.487 79 S N 0.988 116.571 115.700 -0.195 0.000 2.489 79 S HA 0.067 4.537 4.470 0.001 0.000 0.228 79 S C 0.245 174.790 174.600 -0.091 0.000 0.995 79 S CA 0.391 58.517 58.200 -0.124 0.000 0.934 79 S CB -0.499 62.625 63.200 -0.126 0.000 0.771 79 S HN 0.535 nan 8.310 nan 0.000 0.522 80 E N 0.737 120.834 120.200 -0.172 0.000 2.320 80 E HA -0.139 4.211 4.350 0.001 0.000 0.234 80 E C -0.919 175.728 176.600 0.079 0.000 1.183 80 E CA 0.477 56.854 56.400 -0.037 0.000 0.713 80 E CB -1.174 28.619 29.700 0.154 0.000 1.226 80 E HN 0.484 nan 8.360 nan 0.000 0.382 81 K N 0.158 120.507 120.400 -0.084 0.000 2.385 81 K HA 0.521 4.842 4.320 0.001 0.000 0.248 81 K C 0.134 176.821 176.600 0.146 0.000 0.955 81 K CA -0.912 55.426 56.287 0.085 0.000 0.816 81 K CB 1.645 34.154 32.500 0.015 0.000 1.250 81 K HN 0.030 nan 8.250 nan 0.000 0.434 82 I N 2.253 123.009 120.570 0.311 0.000 2.396 82 I HA 0.058 4.229 4.170 0.001 0.000 0.289 82 I C 0.446 176.709 176.117 0.243 0.000 1.056 82 I CA 0.075 61.589 61.300 0.355 0.000 1.365 82 I CB 0.450 38.725 38.000 0.458 0.000 1.407 82 I HN 0.283 nan 8.210 nan 0.000 0.509 83 E N 6.955 127.244 120.200 0.148 0.000 2.197 83 E HA 0.369 4.720 4.350 0.001 0.000 0.281 83 E C -0.499 176.096 176.600 -0.009 0.000 0.995 83 E CA -0.622 55.791 56.400 0.022 0.000 0.808 83 E CB 1.928 31.600 29.700 -0.048 0.000 1.093 83 E HN 0.482 nan 8.360 nan 0.000 0.394 84 M N 4.268 123.802 119.600 -0.109 0.000 2.072 84 M HA 0.328 4.808 4.480 0.001 0.000 0.331 84 M C -1.105 175.041 176.300 -0.257 0.000 1.004 84 M CA -0.327 54.766 55.300 -0.344 0.000 0.952 84 M CB 0.464 32.970 32.600 -0.157 0.000 1.511 84 M HN 0.334 nan 8.290 nan 0.000 0.422 85 R N 3.719 124.039 120.500 -0.299 0.000 2.460 85 R HA 0.503 4.843 4.340 0.001 0.000 0.303 85 R C -0.965 175.237 176.300 -0.164 0.000 0.968 85 R CA -0.811 55.171 56.100 -0.198 0.000 0.889 85 R CB 2.302 32.484 30.300 -0.196 0.000 1.123 85 R HN 0.599 nan 8.270 nan 0.000 0.455 86 K N 0.955 121.279 120.400 -0.127 0.000 2.118 86 K HA 0.578 4.899 4.320 0.001 0.000 0.254 86 K C -0.450 176.043 176.600 -0.179 0.000 0.961 86 K CA -0.040 56.099 56.287 -0.246 0.000 0.876 86 K CB 1.592 33.968 32.500 -0.207 0.000 1.077 86 K HN 0.730 nan 8.250 nan 0.000 0.440 87 G N 1.929 110.608 108.800 -0.201 0.000 2.712 87 G HA2 -0.136 3.824 3.960 0.001 0.000 0.686 87 G HA3 -0.136 3.824 3.960 0.001 0.000 0.686 87 G C -1.652 173.298 174.900 0.084 0.000 1.181 87 G CA -0.530 44.529 45.100 -0.068 0.000 0.762 87 G HN 0.886 nan 8.290 nan 0.000 0.641 88 N N -0.693 118.049 118.700 0.069 0.000 2.352 88 N HA 0.661 5.402 4.740 0.001 0.000 0.291 88 N C 0.871 176.384 175.510 0.005 0.000 1.040 88 N CA -0.078 53.023 53.050 0.084 0.000 0.864 88 N CB 1.509 39.991 38.487 -0.008 0.000 1.440 88 N HN 1.575 nan 8.380 nan 0.000 0.483 89 I N 0.279 120.855 120.570 0.011 0.000 3.035 89 I HA 0.178 4.349 4.170 0.001 0.000 0.271 89 I C 1.119 177.308 176.117 0.121 0.000 1.190 89 I CA 0.615 61.964 61.300 0.080 0.000 1.472 89 I CB -0.911 nan 38.000 nan 0.000 1.116 89 I HN 0.620 nan 8.210 nan 0.000 0.443 90 Q N 1.702 121.533 119.800 0.052 0.000 2.256 90 Q HA 0.408 4.748 4.340 0.001 0.000 0.281 90 Q C 0.317 176.332 176.000 0.025 0.000 1.162 90 Q CA 0.445 56.266 55.803 0.030 0.000 0.943 90 Q CB 0.107 28.848 28.738 0.004 0.000 1.195 90 Q HN 0.782 nan 8.270 nan 0.000 0.403 91 G N 3.480 112.293 108.800 0.022 0.000 2.687 91 G HA2 0.359 4.319 3.960 0.001 0.000 0.301 91 G HA3 0.359 4.319 3.960 0.001 0.000 0.301 91 G C -0.919 173.952 174.900 -0.049 0.000 1.416 91 G CA -0.557 44.534 45.100 -0.015 0.000 1.005 91 G HN 0.488 nan 8.290 nan 0.000 0.509 92 N N 0.670 119.328 118.700 -0.069 0.000 2.319 92 N HA 0.383 5.123 4.740 0.001 0.000 0.305 92 N C -0.333 175.113 175.510 -0.107 0.000 1.103 92 N CA -0.406 52.595 53.050 -0.081 0.000 0.815 92 N CB 2.045 40.488 38.487 -0.073 0.000 1.288 92 N HN 0.331 nan 8.380 nan 0.000 0.493 93 T N 1.822 116.306 114.554 -0.117 0.000 2.829 93 T HA 0.098 4.448 4.350 0.001 0.000 0.293 93 T C 1.869 176.458 174.700 -0.185 0.000 0.970 93 T CA -0.009 62.004 62.100 -0.146 0.000 1.168 93 T CB -0.087 68.698 68.868 -0.138 0.000 0.911 93 T HN 0.447 nan 8.240 nan 0.000 0.535 94 I N -0.167 120.269 120.570 -0.224 0.000 3.265 94 I HA 0.312 4.482 4.170 0.001 0.000 0.282 94 I C 0.338 176.008 176.117 -0.745 0.000 1.207 94 I CA 0.234 61.303 61.300 -0.385 0.000 1.449 94 I CB 0.286 38.123 38.000 -0.272 0.000 1.121 94 I HN 0.468 nan 8.210 nan 0.000 0.442 95 H N 1.701 120.630 119.070 -0.236 0.000 3.012 95 H HA 0.568 5.124 4.556 0.001 0.000 0.367 95 H C -1.178 173.829 175.328 -0.536 0.000 1.211 95 H CA -0.624 55.172 56.048 -0.420 0.000 1.139 95 H CB 2.117 31.540 29.762 -0.565 0.000 1.838 95 H HN 0.184 nan 8.280 nan 0.000 0.550 96 E N 1.698 121.627 120.200 -0.453 0.000 2.248 96 E HA 0.440 4.790 4.350 0.001 0.000 0.267 96 E C -1.115 175.235 176.600 -0.417 0.000 0.877 96 E CA -0.645 55.548 56.400 -0.345 0.000 0.759 96 E CB 2.345 31.958 29.700 -0.145 0.000 1.182 96 E HN 0.165 nan 8.360 nan 0.000 0.418 97 F N 1.710 121.747 119.950 0.145 0.000 2.563 97 F HA 0.393 4.920 4.527 0.001 0.000 0.316 97 F C 0.116 175.993 175.800 0.127 0.000 1.076 97 F CA -0.648 57.436 58.000 0.140 0.000 0.921 97 F CB 1.682 40.785 39.000 0.172 0.000 1.209 97 F HN 0.475 nan 8.300 nan 0.000 0.462 98 D N -0.856 119.729 120.400 0.308 0.000 2.946 98 D HA 0.198 4.838 4.640 0.001 0.000 0.337 98 D C -0.154 176.235 176.300 0.148 0.000 1.332 98 D CA -0.555 53.569 54.000 0.207 0.000 0.935 98 D CB 0.243 41.144 40.800 0.168 0.000 1.440 98 D HN 0.152 nan 8.370 nan 0.000 0.540 99 N N -0.637 118.123 118.700 0.101 0.000 2.453 99 N HA -0.063 4.678 4.740 0.001 0.000 0.183 99 N C 1.447 176.994 175.510 0.061 0.000 1.041 99 N CA 1.321 54.409 53.050 0.063 0.000 0.900 99 N CB -0.272 38.239 38.487 0.040 0.000 0.961 99 N HN 0.516 nan 8.380 nan 0.000 0.443 100 S N -1.156 114.590 115.700 0.076 0.000 2.527 100 S HA 0.033 4.503 4.470 0.001 0.000 0.222 100 S C 0.757 175.406 174.600 0.081 0.000 0.985 100 S CA -0.069 58.171 58.200 0.067 0.000 0.921 100 S CB -0.459 62.779 63.200 0.062 0.000 0.772 100 S HN 0.002 nan 8.310 nan 0.000 0.529 101 T N 5.363 119.987 114.554 0.116 0.000 2.761 101 T HA 0.267 4.617 4.350 0.001 0.000 0.287 101 T C -2.543 172.216 174.700 0.099 0.000 0.931 101 T CA -0.726 61.464 62.100 0.149 0.000 1.164 101 T CB 0.338 69.368 68.868 0.270 0.000 0.876 101 T HN 0.272 nan 8.240 nan 0.000 0.534 102 P HA 0.059 nan 4.420 nan 0.000 0.265 102 P C 0.906 178.234 177.300 0.047 0.000 1.193 102 P CA -0.425 62.708 63.100 0.054 0.000 0.765 102 P CB 0.490 32.222 31.700 0.053 0.000 0.823 103 L N 3.877 125.110 121.223 0.017 0.000 2.079 103 L HA -0.223 4.117 4.340 0.001 0.000 0.210 103 L C 2.220 179.097 176.870 0.013 0.000 1.081 103 L CA 2.409 57.246 54.840 -0.006 0.000 0.752 103 L CB -1.260 40.782 42.059 -0.029 0.000 0.896 103 L HN 0.448 nan 8.230 nan 0.000 0.433 104 S N -1.317 114.397 115.700 0.023 0.000 2.382 104 S HA -0.282 4.189 4.470 0.001 0.000 0.228 104 S C 2.117 176.754 174.600 0.061 0.000 1.027 104 S CA 1.429 59.649 58.200 0.034 0.000 0.991 104 S CB -0.561 62.656 63.200 0.028 0.000 0.823 104 S HN 0.540 nan 8.310 nan 0.000 0.469 105 K N 0.495 120.939 120.400 0.072 0.000 2.103 105 K HA 0.048 4.368 4.320 0.001 0.000 0.204 105 K C 2.184 178.862 176.600 0.129 0.000 1.052 105 K CA 1.016 57.362 56.287 0.098 0.000 0.945 105 K CB -0.287 32.278 32.500 0.109 0.000 0.722 105 K HN 0.384 nan 8.250 nan 0.000 0.443 106 L N 0.958 122.256 121.223 0.124 0.000 2.046 106 L HA -0.140 4.200 4.340 0.001 0.000 0.208 106 L C 1.940 178.934 176.870 0.207 0.000 1.077 106 L CA 1.387 56.309 54.840 0.135 0.000 0.747 106 L CB -0.325 41.709 42.059 -0.040 0.000 0.896 106 L HN -0.050 nan 8.230 nan 0.000 0.432 107 V N -0.004 120.000 119.914 0.149 0.000 2.343 107 V HA -0.311 3.809 4.120 0.001 0.000 0.247 107 V C 2.591 178.843 176.094 0.263 0.000 1.051 107 V CA 2.028 64.466 62.300 0.231 0.000 1.036 107 V CB -0.702 31.195 31.823 0.123 0.000 0.654 107 V HN 0.646 nan 8.190 nan 0.000 0.451 108 E N 0.117 120.417 120.200 0.167 0.000 2.085 108 E HA -0.237 4.113 4.350 0.001 0.000 0.194 108 E C 2.198 178.862 176.600 0.106 0.000 0.994 108 E CA 1.805 58.282 56.400 0.129 0.000 0.801 108 E CB -0.180 29.575 29.700 0.092 0.000 0.743 108 E HN 0.616 nan 8.360 nan 0.000 0.453 109 I N -0.093 120.532 120.570 0.092 0.000 2.142 109 I HA -0.255 3.916 4.170 0.001 0.000 0.240 109 I C 2.023 178.084 176.117 -0.094 0.000 1.078 109 I CA 1.133 62.407 61.300 -0.042 0.000 1.343 109 I CB -0.268 37.628 38.000 -0.173 0.000 1.046 109 I HN 0.139 nan 8.210 nan 0.000 0.405 110 F N 0.869 120.792 119.950 -0.045 0.000 2.325 110 F HA -0.114 4.413 4.527 0.000 0.000 0.299 110 F C 2.460 178.088 175.800 -0.286 0.000 1.090 110 F CA 1.179 59.091 58.000 -0.147 0.000 1.392 110 F CB -0.322 38.626 39.000 -0.087 0.000 1.053 110 F HN -0.100 nan 8.300 nan 0.000 0.521 111 K N -0.105 120.325 120.400 0.050 0.000 2.097 111 K HA -0.069 4.251 4.320 0.001 0.000 0.205 111 K C 2.191 178.757 176.600 -0.058 0.000 1.050 111 K CA 1.219 57.510 56.287 0.007 0.000 0.938 111 K CB -0.500 32.135 32.500 0.225 0.000 0.718 111 K HN 0.302 nan 8.250 nan 0.000 0.442 112 G N 0.381 109.159 108.800 -0.036 0.000 2.985 112 G HA2 0.087 4.047 3.960 0.001 0.000 0.209 112 G HA3 0.087 4.047 3.960 0.001 0.000 0.209 112 G C 0.520 175.381 174.900 -0.064 0.000 1.165 112 G CA -0.233 44.848 45.100 -0.032 0.000 0.776 112 G HN 0.036 nan 8.290 nan 0.000 0.541 113 L N 0.000 121.142 121.223 -0.136 0.000 2.949 113 L HA 0.000 4.340 4.340 0.001 0.000 0.249 113 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 113 L CB 0.000 41.896 42.059 -0.272 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502