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 1cty_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEFLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.740 174.700 0.067 0.000 1.109 -5 T CA 0.000 62.134 62.100 0.057 0.000 1.349 -5 T CB 0.000 68.892 68.868 0.041 0.000 0.612 -4 E N 2.010 122.274 120.200 0.107 0.000 3.918 -4 E HA 0.346 4.717 4.350 0.035 0.000 0.183 -4 E C -1.406 175.307 176.600 0.187 0.000 1.021 -4 E CA -0.434 56.030 56.400 0.108 0.000 1.431 -4 E CB 0.927 30.682 29.700 0.092 0.000 1.140 -4 E HN 0.597 nan 8.360 nan 0.000 0.435 -3 F N 0.926 120.878 119.950 0.002 0.000 2.630 -3 F HA 0.382 4.927 4.527 0.031 0.000 0.325 -3 F C -1.648 174.145 175.800 -0.012 0.000 1.184 -3 F CA -0.620 57.378 58.000 -0.002 0.000 1.011 -3 F CB 1.130 40.127 39.000 -0.005 0.000 1.268 -3 F HN -0.320 nan 8.300 nan 0.000 0.480 -2 K N 5.140 125.082 120.400 -0.763 0.000 2.235 -2 K HA 0.741 5.082 4.320 0.035 0.000 0.266 -2 K C 0.019 176.001 176.600 -1.030 0.000 0.980 -2 K CA -0.600 55.309 56.287 -0.630 0.000 0.849 -2 K CB 1.755 34.056 32.500 -0.332 0.000 1.098 -2 K HN 0.802 nan 8.250 nan 0.000 0.445 2 S N 0.527 116.238 115.700 0.017 0.000 2.439 2 S HA 0.527 5.018 4.470 0.035 0.000 0.282 2 S C 1.503 176.145 174.600 0.070 0.000 1.170 2 S CA 0.744 58.964 58.200 0.032 0.000 1.054 2 S CB 0.876 64.089 63.200 0.022 0.000 0.956 2 S HN 1.602 nan 8.310 nan 0.000 0.490 3 A N 6.273 129.141 122.820 0.079 0.000 1.933 3 A HA -0.046 4.295 4.320 0.035 0.000 0.218 3 A C 2.060 179.739 177.584 0.158 0.000 1.175 3 A CA 1.444 53.563 52.037 0.137 0.000 0.628 3 A CB -0.460 18.606 19.000 0.109 0.000 0.814 3 A HN 0.894 nan 8.150 nan 0.000 0.444 4 K N -0.239 120.213 120.400 0.088 0.000 1.977 4 K HA -0.219 4.122 4.320 0.035 0.000 0.218 4 K C 2.186 178.796 176.600 0.018 0.000 1.051 4 K CA 1.940 58.260 56.287 0.054 0.000 0.953 4 K CB -0.224 32.294 32.500 0.030 0.000 0.727 4 K HN 0.360 nan 8.250 nan 0.000 0.445 5 K N 0.654 121.066 120.400 0.020 0.000 2.152 5 K HA -0.129 4.212 4.320 0.035 0.000 0.206 5 K C 2.000 178.597 176.600 -0.004 0.000 1.048 5 K CA 1.670 57.960 56.287 0.005 0.000 0.933 5 K CB -0.548 31.961 32.500 0.014 0.000 0.721 5 K HN 0.303 nan 8.250 nan 0.000 0.447 6 G N -0.068 108.753 108.800 0.035 0.000 2.421 6 G HA2 -0.236 3.745 3.960 0.035 0.000 0.216 6 G HA3 -0.236 3.745 3.960 0.035 0.000 0.216 6 G C 1.622 176.428 174.900 -0.157 0.000 1.171 6 G CA 0.815 45.956 45.100 0.069 0.000 0.775 6 G HN 0.431 nan 8.290 nan 0.000 0.543 7 A N 0.628 123.240 122.820 -0.345 0.000 1.908 7 A HA -0.079 4.262 4.320 0.035 0.000 0.218 7 A C 2.634 179.955 177.584 -0.439 0.000 1.181 7 A CA 2.888 54.389 52.037 -0.893 0.000 0.627 7 A CB -1.066 17.734 19.000 -0.333 0.000 0.818 7 A HN 0.593 nan 8.150 nan 0.000 0.445 8 T N -2.990 111.449 114.554 -0.192 0.000 3.043 8 T HA 0.032 4.403 4.350 0.035 0.000 0.263 8 T C 1.673 176.327 174.700 -0.077 0.000 1.094 8 T CA 1.211 63.249 62.100 -0.103 0.000 1.127 8 T CB -0.239 68.598 68.868 -0.053 0.000 0.905 8 T HN 0.088 nan 8.240 nan 0.000 0.490 9 L N -0.003 121.176 121.223 -0.073 0.000 2.109 9 L HA 0.293 4.654 4.340 0.035 0.000 0.207 9 L C 2.071 178.907 176.870 -0.056 0.000 1.086 9 L CA 1.225 56.041 54.840 -0.040 0.000 0.760 9 L CB -0.975 41.080 42.059 -0.006 0.000 0.910 9 L HN 0.383 nan 8.230 nan 0.000 0.437 10 F N 0.208 120.021 119.950 -0.229 0.000 2.075 10 F HA -0.255 4.292 4.527 0.033 0.000 0.297 10 F C 2.343 178.044 175.800 -0.164 0.000 1.113 10 F CA 1.753 59.621 58.000 -0.220 0.000 1.218 10 F CB -0.081 38.741 39.000 -0.296 0.000 0.984 10 F HN -0.040 nan 8.300 nan 0.000 0.472 11 K N -0.327 120.085 120.400 0.021 0.000 1.991 11 K HA -0.192 4.149 4.320 0.035 0.000 0.212 11 K C 2.090 178.626 176.600 -0.108 0.000 1.049 11 K CA 2.332 58.602 56.287 -0.028 0.000 0.932 11 K CB -1.013 31.489 32.500 0.003 0.000 0.717 11 K HN 0.440 nan 8.250 nan 0.000 0.441 12 T N -0.426 114.078 114.554 -0.082 0.000 2.803 12 T HA -0.143 4.228 4.350 0.035 0.000 0.269 12 T C 1.892 176.524 174.700 -0.113 0.000 1.052 12 T CA 1.141 63.199 62.100 -0.071 0.000 1.136 12 T CB -0.103 68.742 68.868 -0.039 0.000 0.864 12 T HN 0.217 nan 8.240 nan 0.000 0.467 13 R N -0.715 119.672 120.500 -0.188 0.000 2.316 13 R HA 0.332 4.693 4.340 0.035 0.000 0.201 13 R C 1.224 177.229 176.300 -0.492 0.000 0.888 13 R CA 0.502 56.437 56.100 -0.275 0.000 1.041 13 R CB 0.464 30.627 30.300 -0.227 0.000 1.115 13 R HN 0.442 nan 8.270 nan 0.000 0.559 14 C N -0.097 118.754 119.300 -0.747 0.000 3.525 14 C HA 0.269 4.749 4.460 0.035 0.000 0.289 14 C C 1.488 175.934 174.990 -0.906 0.000 1.496 14 C CA -0.612 57.854 59.018 -0.921 0.000 1.804 14 C CB -0.496 26.432 27.740 -1.354 0.000 2.708 14 C HN 0.294 nan 8.230 nan 0.000 0.642 15 L N 1.866 122.693 121.223 -0.659 0.000 2.209 15 L HA 0.024 4.385 4.340 0.035 0.000 0.207 15 L C 2.633 179.431 176.870 -0.120 0.000 1.094 15 L CA 1.843 56.514 54.840 -0.282 0.000 0.790 15 L CB -0.734 41.264 42.059 -0.101 0.000 0.932 15 L HN 0.441 nan 8.230 nan 0.000 0.447 16 Q N -1.206 118.508 119.800 -0.144 0.000 2.268 16 Q HA -0.244 4.117 4.340 0.035 0.000 0.210 16 Q C 1.139 177.088 176.000 -0.085 0.000 0.988 16 Q CA 2.167 57.918 55.803 -0.087 0.000 0.883 16 Q CB -0.072 28.618 28.738 -0.079 0.000 0.911 16 Q HN 0.642 nan 8.270 nan 0.000 0.430 17 C N -0.453 118.770 119.300 -0.128 0.000 3.911 17 C HA 0.401 4.882 4.460 0.035 0.000 0.318 17 C C -0.223 174.590 174.990 -0.296 0.000 1.643 17 C CA -0.700 58.210 59.018 -0.180 0.000 1.845 17 C CB -0.145 27.467 27.740 -0.212 0.000 2.981 17 C HN 0.450 nan 8.230 nan 0.000 0.656 18 H N 0.200 119.243 119.070 -0.045 0.000 2.928 18 H HA 0.535 5.113 4.556 0.035 0.000 0.371 18 H C -0.531 174.964 175.328 0.278 0.000 1.186 18 H CA 0.174 56.289 56.048 0.112 0.000 1.134 18 H CB 2.217 32.100 29.762 0.202 0.000 1.824 18 H HN 0.236 nan 8.280 nan 0.000 0.554 19 T N -1.676 113.131 114.554 0.422 0.000 2.900 19 T HA 0.359 4.730 4.350 0.035 0.000 0.295 19 T C 0.825 175.650 174.700 0.208 0.000 1.044 19 T CA -0.525 61.751 62.100 0.293 0.000 0.995 19 T CB 1.514 70.471 68.868 0.149 0.000 1.072 19 T HN 0.400 nan 8.240 nan 0.000 0.473 20 V N -0.835 119.132 119.914 0.088 0.000 3.379 20 V HA 0.342 4.483 4.120 0.035 0.000 0.249 20 V C 0.366 176.515 176.094 0.091 0.000 1.184 20 V CA 0.024 62.315 62.300 -0.016 0.000 1.106 20 V CB -0.906 30.763 31.823 -0.257 0.000 0.826 20 V HN 0.864 nan 8.190 nan 0.000 0.465 21 E N 2.988 123.222 120.200 0.056 0.000 2.529 21 E HA 0.133 4.504 4.350 0.035 0.000 0.259 21 E C 0.061 176.602 176.600 -0.097 0.000 0.966 21 E CA 0.340 56.743 56.400 0.004 0.000 0.937 21 E CB 0.116 29.802 29.700 -0.022 0.000 0.923 21 E HN 0.703 nan 8.360 nan 0.000 0.468 22 K N 2.003 122.148 120.400 -0.425 0.000 2.412 22 K HA 0.272 4.613 4.320 0.035 0.000 0.284 22 K C 0.882 177.299 176.600 -0.305 0.000 1.046 22 K CA 0.622 56.435 56.287 -0.790 0.000 0.999 22 K CB 0.237 31.956 32.500 -1.302 0.000 0.941 22 K HN 0.626 nan 8.250 nan 0.000 0.474 23 G N 2.215 110.907 108.800 -0.180 0.000 2.175 23 G HA2 -0.214 3.767 3.960 0.035 0.000 0.244 23 G HA3 -0.214 3.767 3.960 0.035 0.000 0.244 23 G C 0.393 175.238 174.900 -0.092 0.000 0.982 23 G CA -0.254 44.777 45.100 -0.116 0.000 0.641 23 G HN 1.037 nan 8.290 nan 0.000 0.527 24 G N 1.008 109.753 108.800 -0.093 0.000 2.432 24 G HA2 0.612 4.593 3.960 0.035 0.000 0.257 24 G HA3 0.612 4.593 3.960 0.035 0.000 0.257 24 G C -1.679 173.153 174.900 -0.112 0.000 1.238 24 G CA -0.302 44.762 45.100 -0.060 0.000 0.838 24 G HN 0.316 nan 8.290 nan 0.000 0.547 25 P HA 0.231 nan 4.420 nan 0.000 0.282 25 P C -0.577 176.660 177.300 -0.106 0.000 1.259 25 P CA -0.562 62.462 63.100 -0.127 0.000 0.826 25 P CB 1.332 33.015 31.700 -0.029 0.000 1.064 26 H N 0.979 120.089 119.070 0.065 0.000 2.607 26 H HA 0.311 4.888 4.556 0.034 0.000 0.367 26 H C 0.819 176.179 175.328 0.053 0.000 1.181 26 H CA 0.288 56.381 56.048 0.076 0.000 1.402 26 H CB 1.095 30.963 29.762 0.178 0.000 1.474 26 H HN 0.412 nan 8.280 nan 0.000 0.596 27 K N 0.311 120.814 120.400 0.173 0.000 2.015 27 K HA 0.231 4.572 4.320 0.035 0.000 0.300 27 K C 1.567 178.209 176.600 0.070 0.000 0.949 27 K CA -0.607 55.724 56.287 0.073 0.000 0.836 27 K CB 0.171 32.684 32.500 0.022 0.000 3.402 27 K HN 0.078 nan 8.250 nan 0.000 1.179 28 V N 1.676 121.586 119.914 -0.006 0.000 2.223 28 V HA -0.130 4.011 4.120 0.035 0.000 0.244 28 V C 1.406 177.517 176.094 0.028 0.000 1.045 28 V CA 2.072 64.373 62.300 0.002 0.000 1.000 28 V CB -0.727 31.072 31.823 -0.040 0.000 0.635 28 V HN 0.727 nan 8.190 nan 0.000 0.445 29 G N -0.100 108.539 108.800 -0.269 0.000 2.557 29 G HA2 0.497 4.477 3.960 0.035 0.000 0.292 29 G HA3 0.497 4.477 3.960 0.035 0.000 0.292 29 G C -2.845 171.779 174.900 -0.460 0.000 1.237 29 G CA -0.823 43.968 45.100 -0.516 0.000 0.978 29 G HN 0.298 nan 8.290 nan 0.000 0.498 30 P HA 0.154 nan 4.420 nan 0.000 0.281 30 P C -0.520 176.973 177.300 0.323 0.000 1.281 30 P CA -0.967 62.020 63.100 -0.189 0.000 0.811 30 P CB 0.795 32.157 31.700 -0.564 0.000 1.154 31 N N 1.205 120.178 118.700 0.455 0.000 2.430 31 N HA 0.067 4.828 4.740 0.035 0.000 0.265 31 N C 0.421 176.044 175.510 0.188 0.000 1.100 31 N CA -0.026 53.145 53.050 0.203 0.000 0.961 31 N CB 0.224 38.688 38.487 -0.038 0.000 1.075 31 N HN 0.332 nan 8.380 nan 0.000 0.478 32 L N 2.424 123.721 121.223 0.124 0.000 2.591 32 L HA 0.038 4.399 4.340 0.035 0.000 0.228 32 L C 0.561 177.389 176.870 -0.069 0.000 1.133 32 L CA -0.182 54.644 54.840 -0.023 0.000 0.880 32 L CB -0.753 41.244 42.059 -0.103 0.000 1.033 32 L HN 0.605 nan 8.230 nan 0.000 0.450 33 H N 1.127 120.172 119.070 -0.041 0.000 3.157 33 H HA 0.150 4.728 4.556 0.036 0.000 0.299 33 H C 1.121 176.431 175.328 -0.031 0.000 0.961 33 H CA 0.750 56.769 56.048 -0.049 0.000 1.428 33 H CB 0.250 29.990 29.762 -0.036 0.000 1.459 33 H HN 0.308 nan 8.280 nan 0.000 0.566 34 G N 4.718 113.228 108.800 -0.482 0.000 2.314 34 G HA2 -0.315 3.666 3.960 0.035 0.000 0.292 34 G HA3 -0.315 3.666 3.960 0.035 0.000 0.292 34 G C 1.010 175.841 174.900 -0.115 0.000 1.059 34 G CA 0.481 45.442 45.100 -0.232 0.000 0.982 34 G HN 0.667 nan 8.290 nan 0.000 0.505 35 I N -0.299 120.141 120.570 -0.216 0.000 2.202 35 I HA 0.232 4.423 4.170 0.035 0.000 0.242 35 I C 1.557 177.549 176.117 -0.209 0.000 1.091 35 I CA 0.330 61.461 61.300 -0.282 0.000 1.368 35 I CB -0.250 37.396 38.000 -0.589 0.000 1.058 35 I HN 0.259 nan 8.210 nan 0.000 0.410 36 F N 1.501 121.441 119.950 -0.017 0.000 2.595 36 F HA 0.322 4.868 4.527 0.030 0.000 0.359 36 F C 1.763 177.558 175.800 -0.009 0.000 1.147 36 F CA 0.762 58.767 58.000 0.009 0.000 1.341 36 F CB -0.506 38.463 39.000 -0.051 0.000 1.104 36 F HN 0.283 nan 8.300 nan 0.000 0.603 37 G N 1.275 110.182 108.800 0.178 0.000 2.175 37 G HA2 -0.315 3.666 3.960 0.035 0.000 0.265 37 G HA3 -0.315 3.666 3.960 0.035 0.000 0.265 37 G C 0.483 175.325 174.900 -0.098 0.000 0.979 37 G CA -0.004 45.106 45.100 0.016 0.000 0.663 37 G HN 0.631 nan 8.290 nan 0.000 0.533 38 R N 0.242 120.710 120.500 -0.055 0.000 2.474 38 R HA 0.526 4.887 4.340 0.035 0.000 0.295 38 R C 0.166 176.347 176.300 -0.197 0.000 0.980 38 R CA -0.561 55.498 56.100 -0.068 0.000 0.934 38 R CB 0.547 30.880 30.300 0.055 0.000 1.101 38 R HN 0.476 nan 8.270 nan 0.000 0.469 39 H N -0.377 118.633 119.070 -0.100 0.000 2.544 39 H HA 0.097 4.672 4.556 0.032 0.000 0.365 39 H C 0.511 175.688 175.328 -0.251 0.000 1.268 39 H CA 0.252 56.151 56.048 -0.248 0.000 1.400 39 H CB 0.875 30.524 29.762 -0.190 0.000 1.538 39 H HN 0.623 nan 8.280 nan 0.000 0.597 40 S N -0.057 115.496 115.700 -0.245 0.000 2.632 40 S HA 0.340 4.831 4.470 0.035 0.000 0.267 40 S C 1.142 175.582 174.600 -0.266 0.000 1.276 40 S CA -0.318 57.786 58.200 -0.160 0.000 0.998 40 S CB 0.763 63.818 63.200 -0.241 0.000 0.953 40 S HN 1.184 nan 8.310 nan 0.000 0.547 41 G N 0.997 109.436 108.800 -0.601 0.000 2.305 41 G HA2 -0.204 3.777 3.960 0.035 0.000 0.287 41 G HA3 -0.204 3.777 3.960 0.035 0.000 0.287 41 G C 0.357 174.791 174.900 -0.777 0.000 1.036 41 G CA 0.486 44.755 45.100 -1.384 0.000 0.887 41 G HN 0.703 nan 8.290 nan 0.000 0.505 42 Q N -1.345 118.246 119.800 -0.348 0.000 2.189 42 Q HA 0.426 4.786 4.340 0.035 0.000 0.223 42 Q C 1.179 177.290 176.000 0.184 0.000 0.828 42 Q CA 0.572 56.374 55.803 -0.003 0.000 0.967 42 Q CB 1.185 29.937 28.738 0.024 0.000 1.139 42 Q HN 0.901 nan 8.270 nan 0.000 0.497 43 A N 2.477 125.512 122.820 0.359 0.000 2.362 43 A HA 0.265 4.606 4.320 0.035 0.000 0.276 43 A C 0.347 178.157 177.584 0.377 0.000 1.153 43 A CA -0.381 51.872 52.037 0.360 0.000 0.813 43 A CB 0.079 19.309 19.000 0.384 0.000 1.081 43 A HN 0.238 nan 8.150 nan 0.000 0.507 44 E N 1.843 122.217 120.200 0.289 0.000 2.349 44 E HA 0.528 4.899 4.350 0.035 0.000 0.262 44 E C 0.823 177.565 176.600 0.236 0.000 1.088 44 E CA -0.343 56.195 56.400 0.230 0.000 0.899 44 E CB 0.592 30.390 29.700 0.162 0.000 1.044 44 E HN 1.459 nan 8.360 nan 0.000 0.420 45 G N 0.617 109.509 108.800 0.154 0.000 2.199 45 G HA2 -0.334 3.647 3.960 0.035 0.000 0.254 45 G HA3 -0.334 3.647 3.960 0.035 0.000 0.254 45 G C -0.484 174.451 174.900 0.058 0.000 0.982 45 G CA 0.564 45.746 45.100 0.135 0.000 0.632 45 G HN 0.611 nan 8.290 nan 0.000 0.529 46 Y N 1.109 121.340 120.300 -0.114 0.000 2.376 46 Y HA 0.622 5.193 4.550 0.035 0.000 0.340 46 Y C 0.256 176.011 175.900 -0.243 0.000 0.965 46 Y CA -0.554 57.330 58.100 -0.359 0.000 1.078 46 Y CB 2.154 40.113 38.460 -0.834 0.000 1.193 46 Y HN 0.013 nan 8.280 nan 0.000 0.452 47 S N 6.137 121.402 115.700 -0.725 0.000 3.729 47 S HA 0.240 4.731 4.470 0.035 0.000 0.235 47 S C -0.851 173.598 174.600 -0.251 0.000 1.367 47 S CA -0.311 57.639 58.200 -0.417 0.000 0.907 47 S CB -0.889 62.038 63.200 -0.455 0.000 1.471 47 S HN 0.517 nan 8.310 nan 0.000 0.476 48 Y N 1.587 121.998 120.300 0.185 0.000 2.281 48 Y HA 0.202 4.773 4.550 0.036 0.000 0.337 48 Y C 1.865 177.834 175.900 0.115 0.000 1.304 48 Y CA -0.502 57.750 58.100 0.252 0.000 1.465 48 Y CB 0.219 38.803 38.460 0.207 0.000 1.350 48 Y HN 0.373 nan 8.280 nan 0.000 0.575 49 T N -2.625 112.105 114.554 0.293 0.000 2.667 49 T HA 0.011 4.381 4.350 0.035 0.000 0.305 49 T C 0.472 175.261 174.700 0.147 0.000 1.022 49 T CA -0.372 61.830 62.100 0.169 0.000 0.995 49 T CB 0.481 69.439 68.868 0.150 0.000 1.026 49 T HN 0.557 nan 8.240 nan 0.000 0.527 50 D N 0.133 120.587 120.400 0.090 0.000 2.234 50 D HA 0.141 4.802 4.640 0.035 0.000 0.205 50 D C 2.334 178.660 176.300 0.043 0.000 0.962 50 D CA 1.195 55.229 54.000 0.057 0.000 0.855 50 D CB -0.735 40.086 40.800 0.036 0.000 0.951 50 D HN 0.693 nan 8.370 nan 0.000 0.500 51 A N 1.137 123.991 122.820 0.057 0.000 1.883 51 A HA -0.289 4.052 4.320 0.035 0.000 0.217 51 A C 2.031 179.632 177.584 0.028 0.000 1.186 51 A CA 2.174 54.237 52.037 0.044 0.000 0.624 51 A CB -0.915 18.128 19.000 0.072 0.000 0.822 51 A HN 0.336 nan 8.150 nan 0.000 0.444 52 N N -0.441 118.300 118.700 0.069 0.000 2.106 52 N HA -0.129 4.631 4.740 0.035 0.000 0.188 52 N C 1.557 177.030 175.510 -0.061 0.000 1.029 52 N CA 1.704 54.781 53.050 0.045 0.000 0.848 52 N CB -0.214 38.377 38.487 0.174 0.000 1.007 52 N HN 0.310 nan 8.380 nan 0.000 0.423 53 I N 0.616 121.156 120.570 -0.051 0.000 2.163 53 I HA -0.199 3.992 4.170 0.035 0.000 0.243 53 I C 2.071 178.125 176.117 -0.105 0.000 1.085 53 I CA 1.309 62.546 61.300 -0.105 0.000 1.347 53 I CB -0.965 37.008 38.000 -0.046 0.000 1.044 53 I HN 0.208 nan 8.210 nan 0.000 0.408 54 K N 0.895 121.251 120.400 -0.073 0.000 2.032 54 K HA -0.197 4.144 4.320 0.035 0.000 0.209 54 K C 2.042 178.581 176.600 -0.103 0.000 1.048 54 K CA 1.086 57.328 56.287 -0.075 0.000 0.927 54 K CB -0.373 32.097 32.500 -0.049 0.000 0.712 54 K HN -0.065 nan 8.250 nan 0.000 0.441 55 K N 1.219 121.553 120.400 -0.111 0.000 2.097 55 K HA -0.278 4.063 4.320 0.035 0.000 0.214 55 K C 0.180 176.674 176.600 -0.177 0.000 1.052 55 K CA 1.567 57.763 56.287 -0.151 0.000 0.932 55 K CB -0.683 31.716 32.500 -0.169 0.000 0.716 55 K HN 0.529 nan 8.250 nan 0.000 0.455 56 N N 0.041 118.630 118.700 -0.185 0.000 2.707 56 N HA -0.188 4.573 4.740 0.035 0.000 0.253 56 N C -0.924 174.474 175.510 -0.187 0.000 0.998 56 N CA 0.281 53.219 53.050 -0.186 0.000 0.751 56 N CB -0.702 37.679 38.487 -0.177 0.000 0.920 56 N HN -0.029 nan 8.380 nan 0.000 0.539 57 V N 0.794 120.486 119.914 -0.369 0.000 2.715 57 V HA 0.165 4.306 4.120 0.035 0.000 0.299 57 V C 1.033 176.704 176.094 -0.706 0.000 1.054 57 V CA -0.230 61.725 62.300 -0.575 0.000 1.077 57 V CB 1.664 32.857 31.823 -1.049 0.000 0.972 57 V HN 0.240 nan 8.190 nan 0.000 0.484 58 L N 4.641 125.550 121.223 -0.523 0.000 2.275 58 L HA 0.422 4.782 4.340 0.035 0.000 0.288 58 L C -0.787 175.834 176.870 -0.414 0.000 1.046 58 L CA -0.325 54.212 54.840 -0.505 0.000 0.805 58 L CB 1.109 42.931 42.059 -0.394 0.000 1.193 58 L HN 0.826 nan 8.230 nan 0.000 0.426 59 W N 5.352 126.566 121.300 -0.144 0.000 2.430 59 W HA 0.166 4.846 4.660 0.034 0.000 0.380 59 W C 0.196 176.801 176.519 0.143 0.000 1.045 59 W CA -0.748 56.522 57.345 -0.125 0.000 1.547 59 W CB 0.413 29.663 29.460 -0.350 0.000 1.554 59 W HN 0.541 nan 8.180 nan 0.000 0.378 60 D N 0.384 121.070 120.400 0.477 0.000 2.342 60 D HA 0.122 4.783 4.640 0.035 0.000 0.243 60 D C 1.198 177.708 176.300 0.350 0.000 1.019 60 D CA -0.633 53.591 54.000 0.374 0.000 0.864 60 D CB 1.230 42.104 40.800 0.122 0.000 1.315 60 D HN 0.510 nan 8.370 nan 0.000 0.468 61 E N 2.008 122.179 120.200 -0.048 0.000 2.169 61 E HA -0.365 4.005 4.350 0.035 0.000 0.202 61 E C 0.729 177.177 176.600 -0.255 0.000 1.016 61 E CA 1.552 57.733 56.400 -0.365 0.000 0.817 61 E CB -0.525 28.666 29.700 -0.849 0.000 0.736 61 E HN 0.465 nan 8.360 nan 0.000 0.462 62 N N 0.593 119.234 118.700 -0.099 0.000 2.250 62 N HA -0.077 4.683 4.740 0.035 0.000 0.181 62 N C 1.563 177.107 175.510 0.057 0.000 1.017 62 N CA 0.839 53.887 53.050 -0.004 0.000 0.866 62 N CB -0.190 38.313 38.487 0.026 0.000 0.985 62 N HN 0.133 nan 8.380 nan 0.000 0.429 63 N N 0.567 119.335 118.700 0.113 0.000 2.080 63 N HA -0.103 4.658 4.740 0.035 0.000 0.189 63 N C 1.590 177.199 175.510 0.165 0.000 1.036 63 N CA 0.800 53.935 53.050 0.141 0.000 0.846 63 N CB -0.227 38.408 38.487 0.247 0.000 1.015 63 N HN 0.126 nan 8.380 nan 0.000 0.423 64 M N 0.629 120.401 119.600 0.288 0.000 2.192 64 M HA -0.102 4.399 4.480 0.035 0.000 0.259 64 M C 2.090 178.441 176.300 0.086 0.000 1.071 64 M CA 1.232 56.644 55.300 0.186 0.000 1.082 64 M CB -0.569 32.145 32.600 0.191 0.000 1.373 64 M HN -0.033 nan 8.290 nan 0.000 0.408 65 S N -0.797 114.935 115.700 0.053 0.000 2.377 65 S HA -0.083 4.407 4.470 0.035 0.000 0.223 65 S C 1.767 176.380 174.600 0.022 0.000 1.030 65 S CA 1.246 59.477 58.200 0.052 0.000 0.970 65 S CB -0.130 63.123 63.200 0.087 0.000 0.830 65 S HN 0.606 nan 8.310 nan 0.000 0.473 66 E N 0.306 120.494 120.200 -0.021 0.000 2.007 66 E HA -0.122 4.248 4.350 0.035 0.000 0.194 66 E C 1.703 178.212 176.600 -0.151 0.000 0.999 66 E CA 1.569 57.922 56.400 -0.079 0.000 0.811 66 E CB -0.348 29.274 29.700 -0.128 0.000 0.762 66 E HN 0.579 nan 8.360 nan 0.000 0.450 67 F N 0.767 120.383 119.950 -0.557 0.000 2.065 67 F HA -0.280 4.264 4.527 0.028 0.000 0.298 67 F C 1.931 177.710 175.800 -0.035 0.000 1.112 67 F CA 1.321 59.117 58.000 -0.339 0.000 1.212 67 F CB -0.123 38.776 39.000 -0.169 0.000 0.975 67 F HN 0.008 nan 8.300 nan 0.000 0.476 68 L N 0.076 121.224 121.223 -0.125 0.000 2.081 68 L HA -0.305 4.056 4.340 0.035 0.000 0.212 68 L C 2.344 179.181 176.870 -0.054 0.000 1.080 68 L CA 1.959 56.723 54.840 -0.127 0.000 0.754 68 L CB -1.030 41.013 42.059 -0.027 0.000 0.893 68 L HN 0.256 nan 8.230 nan 0.000 0.433 69 T N -1.018 113.521 114.554 -0.024 0.000 2.624 69 T HA -0.210 4.161 4.350 0.035 0.000 0.268 69 T C 1.005 175.693 174.700 -0.019 0.000 1.041 69 T CA 1.476 63.579 62.100 0.004 0.000 1.159 69 T CB -0.155 68.734 68.868 0.034 0.000 0.863 69 T HN 0.175 nan 8.240 nan 0.000 0.434 70 N N 0.865 119.555 118.700 -0.017 0.000 2.812 70 N HA 0.281 5.041 4.740 0.035 0.000 0.262 70 N C -3.195 172.342 175.510 0.045 0.000 1.241 70 N CA -1.150 51.891 53.050 -0.015 0.000 0.854 70 N CB 1.788 40.285 38.487 0.018 0.000 1.506 70 N HN -0.032 nan 8.380 nan 0.000 0.576 74 Y N 1.615 122.031 120.300 0.194 0.000 2.163 74 Y HA 0.344 4.905 4.550 0.018 0.000 0.288 74 Y C 0.238 176.277 175.900 0.231 0.000 1.136 74 Y CA 1.872 60.130 58.100 0.263 0.000 1.147 74 Y CB 0.468 39.216 38.460 0.480 0.000 0.987 74 Y HN 0.054 nan 8.280 nan 0.000 0.509 75 I N 2.166 122.925 120.570 0.315 0.000 2.563 75 I HA 0.307 4.498 4.170 0.035 0.000 0.276 75 I C -2.735 173.480 176.117 0.164 0.000 1.074 75 I CA -2.158 59.232 61.300 0.151 0.000 1.124 75 I CB 1.341 39.434 38.000 0.156 0.000 1.225 75 I HN -0.102 nan 8.210 nan 0.000 0.482 76 P HA 0.250 nan 4.420 nan 0.000 0.271 76 P C 0.979 178.327 177.300 0.079 0.000 1.220 76 P CA 0.588 63.739 63.100 0.083 0.000 0.768 76 P CB 1.270 32.999 31.700 0.048 0.000 0.848 77 G N 1.625 110.481 108.800 0.093 0.000 2.436 77 G HA2 -0.209 3.772 3.960 0.035 0.000 0.204 77 G HA3 -0.209 3.772 3.960 0.035 0.000 0.204 77 G C 0.446 175.418 174.900 0.120 0.000 1.026 77 G CA 0.075 45.228 45.100 0.088 0.000 0.658 77 G HN 0.798 nan 8.290 nan 0.000 0.499 78 T N 2.365 117.017 114.554 0.164 0.000 2.905 78 T HA 0.310 4.681 4.350 0.035 0.000 0.299 78 T C 1.907 176.720 174.700 0.187 0.000 1.024 78 T CA 1.349 63.578 62.100 0.214 0.000 1.151 78 T CB 0.557 69.617 68.868 0.320 0.000 0.987 78 T HN 0.620 nan 8.240 nan 0.000 0.535 79 K N 4.497 125.005 120.400 0.180 0.000 2.365 79 K HA -0.003 4.337 4.320 0.035 0.000 0.199 79 K C 1.300 177.991 176.600 0.152 0.000 1.045 79 K CA 0.203 56.575 56.287 0.142 0.000 0.962 79 K CB -0.270 32.306 32.500 0.126 0.000 0.759 79 K HN 0.667 nan 8.250 nan 0.000 0.469 80 M N 2.322 122.046 119.600 0.207 0.000 2.327 80 M HA 0.007 4.508 4.480 0.035 0.000 0.353 80 M C -0.422 175.985 176.300 0.179 0.000 1.539 80 M CA 0.219 55.647 55.300 0.212 0.000 1.039 80 M CB 0.508 33.293 32.600 0.308 0.000 1.967 80 M HN 0.223 nan 8.290 nan 0.000 0.459 81 A N 7.190 130.101 122.820 0.152 0.000 3.016 81 A HA 0.442 4.782 4.320 0.035 0.000 0.303 81 A C -1.115 176.595 177.584 0.210 0.000 1.507 81 A CA -0.340 51.776 52.037 0.131 0.000 1.196 81 A CB -0.541 18.512 19.000 0.088 0.000 1.169 81 A HN 0.810 nan 8.150 nan 0.000 0.544 82 F N 0.979 120.922 119.950 -0.011 0.000 2.653 82 F HA 0.498 5.044 4.527 0.032 0.000 0.327 82 F C 0.982 176.740 175.800 -0.069 0.000 1.195 82 F CA -0.131 57.838 58.000 -0.052 0.000 0.993 82 F CB 1.212 40.168 39.000 -0.073 0.000 1.259 82 F HN 0.387 nan 8.300 nan 0.000 0.478 83 G N 3.060 111.356 108.800 -0.840 0.000 2.476 83 G HA2 0.266 4.247 3.960 0.035 0.000 0.218 83 G HA3 0.266 4.247 3.960 0.035 0.000 0.218 83 G C 0.726 175.221 174.900 -0.675 0.000 1.164 83 G CA 0.797 45.498 45.100 -0.665 0.000 0.768 83 G HN 1.780 nan 8.290 nan 0.000 0.560 84 G N -1.861 106.189 108.800 -1.250 0.000 2.617 84 G HA2 0.022 4.003 3.960 0.035 0.000 0.686 84 G HA3 0.022 4.003 3.960 0.035 0.000 0.686 84 G C -0.659 174.141 174.900 -0.166 0.000 1.214 84 G CA -0.554 44.319 45.100 -0.379 0.000 0.796 84 G HN 0.617 nan 8.290 nan 0.000 0.654 85 L N 2.115 123.398 121.223 0.101 0.000 2.334 85 L HA 0.259 4.619 4.340 0.035 0.000 0.286 85 L C 2.176 179.069 176.870 0.038 0.000 1.108 85 L CA -0.419 54.478 54.840 0.096 0.000 0.875 85 L CB 0.656 42.803 42.059 0.147 0.000 1.246 85 L HN 0.847 nan 8.230 nan 0.000 0.439 86 K N 2.446 122.851 120.400 0.007 0.000 2.063 86 K HA -0.145 4.196 4.320 0.035 0.000 0.208 86 K C -0.012 176.601 176.600 0.021 0.000 1.048 86 K CA 1.077 57.367 56.287 0.006 0.000 0.928 86 K CB -0.222 32.274 32.500 -0.006 0.000 0.713 86 K HN 0.391 nan 8.250 nan 0.000 0.442 87 K N 1.585 122.001 120.400 0.027 0.000 2.234 87 K HA 0.068 4.409 4.320 0.035 0.000 0.282 87 K C 0.681 177.307 176.600 0.043 0.000 1.039 87 K CA -0.295 56.010 56.287 0.030 0.000 0.928 87 K CB 1.770 34.283 32.500 0.023 0.000 1.039 87 K HN 0.125 nan 8.250 nan 0.000 0.470 88 E N 3.266 123.491 120.200 0.042 0.000 2.106 88 E HA -0.213 4.158 4.350 0.035 0.000 0.192 88 E C 0.811 177.442 176.600 0.051 0.000 0.984 88 E CA 1.452 57.885 56.400 0.056 0.000 0.806 88 E CB 0.236 29.965 29.700 0.048 0.000 0.750 88 E HN 0.476 nan 8.360 nan 0.000 0.458 89 K N 0.568 120.984 120.400 0.026 0.000 2.103 89 K HA -0.163 4.178 4.320 0.035 0.000 0.207 89 K C 1.884 178.503 176.600 0.032 0.000 1.048 89 K CA 1.790 58.084 56.287 0.011 0.000 0.930 89 K CB 0.011 32.514 32.500 0.004 0.000 0.716 89 K HN 0.134 nan 8.250 nan 0.000 0.444 90 D N -0.243 120.185 120.400 0.046 0.000 2.120 90 D HA -0.055 4.606 4.640 0.035 0.000 0.202 90 D C 1.975 178.328 176.300 0.088 0.000 0.972 90 D CA 0.751 54.786 54.000 0.058 0.000 0.837 90 D CB 0.039 40.871 40.800 0.054 0.000 0.989 90 D HN 0.052 nan 8.370 nan 0.000 0.469 91 R N 0.593 121.153 120.500 0.100 0.000 2.094 91 R HA -0.129 4.231 4.340 0.035 0.000 0.239 91 R C 1.887 178.315 176.300 0.213 0.000 1.137 91 R CA 1.112 57.292 56.100 0.133 0.000 0.943 91 R CB -0.328 30.046 30.300 0.123 0.000 0.850 91 R HN 0.152 nan 8.270 nan 0.000 0.433 92 N N 0.662 119.501 118.700 0.231 0.000 2.084 92 N HA -0.134 4.626 4.740 0.035 0.000 0.190 92 N C 1.315 176.982 175.510 0.262 0.000 1.030 92 N CA 1.345 54.584 53.050 0.314 0.000 0.849 92 N CB -0.501 37.975 38.487 -0.018 0.000 1.012 92 N HN 0.145 nan 8.380 nan 0.000 0.423 93 D N 0.347 120.827 120.400 0.135 0.000 2.088 93 D HA -0.140 4.521 4.640 0.035 0.000 0.191 93 D C 2.006 178.413 176.300 0.179 0.000 0.992 93 D CA 0.643 54.713 54.000 0.117 0.000 0.831 93 D CB -0.610 40.233 40.800 0.071 0.000 0.973 93 D HN 0.076 nan 8.370 nan 0.000 0.447 94 L N 0.979 122.306 121.223 0.173 0.000 1.990 94 L HA -0.149 4.211 4.340 0.035 0.000 0.213 94 L C 2.241 179.253 176.870 0.237 0.000 1.072 94 L CA 1.428 56.392 54.840 0.207 0.000 0.755 94 L CB -0.715 41.437 42.059 0.156 0.000 0.889 94 L HN 0.079 nan 8.230 nan 0.000 0.432 95 I N -0.919 119.784 120.570 0.222 0.000 2.399 95 I HA -0.356 3.835 4.170 0.035 0.000 0.254 95 I C 2.084 178.287 176.117 0.143 0.000 1.146 95 I CA 1.646 63.033 61.300 0.145 0.000 1.412 95 I CB -0.653 37.303 38.000 -0.072 0.000 1.076 95 I HN 0.365 nan 8.210 nan 0.000 0.432 96 T N -0.387 114.329 114.554 0.270 0.000 2.777 96 T HA -0.246 4.125 4.350 0.035 0.000 0.266 96 T C 1.732 176.501 174.700 0.114 0.000 1.040 96 T CA 1.436 63.660 62.100 0.206 0.000 1.141 96 T CB -0.490 68.486 68.868 0.180 0.000 0.868 96 T HN 0.380 nan 8.240 nan 0.000 0.444 97 Y N 2.069 122.395 120.300 0.042 0.000 2.114 97 Y HA -0.082 4.488 4.550 0.033 0.000 0.284 97 Y C 1.988 177.859 175.900 -0.048 0.000 1.143 97 Y CA 1.094 59.189 58.100 -0.008 0.000 1.135 97 Y CB -0.631 37.823 38.460 -0.009 0.000 0.980 97 Y HN 0.077 nan 8.280 nan 0.000 0.499 98 L N 0.736 121.905 121.223 -0.090 0.000 2.012 98 L HA -0.256 4.105 4.340 0.035 0.000 0.210 98 L C 2.683 179.503 176.870 -0.084 0.000 1.073 98 L CA 2.094 56.853 54.840 -0.135 0.000 0.748 98 L CB -0.842 41.283 42.059 0.109 0.000 0.891 98 L HN 0.160 nan 8.230 nan 0.000 0.431 99 K N 0.374 120.737 120.400 -0.063 0.000 1.987 99 K HA -0.244 4.097 4.320 0.035 0.000 0.216 99 K C 2.220 178.722 176.600 -0.163 0.000 1.051 99 K CA 1.626 57.806 56.287 -0.177 0.000 0.942 99 K CB -0.003 32.358 32.500 -0.233 0.000 0.722 99 K HN 0.153 nan 8.250 nan 0.000 0.444 100 K N 0.227 120.519 120.400 -0.180 0.000 1.965 100 K HA -0.129 4.211 4.320 0.035 0.000 0.214 100 K C 2.302 178.760 176.600 -0.238 0.000 1.046 100 K CA 1.421 57.602 56.287 -0.177 0.000 0.944 100 K CB -0.716 31.704 32.500 -0.134 0.000 0.726 100 K HN 0.327 nan 8.250 nan 0.000 0.441 101 A N 1.499 124.057 122.820 -0.437 0.000 2.032 101 A HA -0.155 4.185 4.320 0.035 0.000 0.221 101 A C 2.092 179.484 177.584 -0.320 0.000 1.165 101 A CA 2.430 54.180 52.037 -0.478 0.000 0.645 101 A CB -0.970 17.450 19.000 -0.968 0.000 0.807 101 A HN 0.588 nan 8.150 nan 0.000 0.453 102 T N -2.827 111.538 114.554 -0.315 0.000 3.188 102 T HA 0.262 4.633 4.350 0.035 0.000 0.250 102 T C 0.501 174.922 174.700 -0.464 0.000 1.077 102 T CA 0.416 62.295 62.100 -0.369 0.000 0.967 102 T CB -0.059 68.637 68.868 -0.287 0.000 1.006 102 T HN 0.338 nan 8.240 nan 0.000 0.552 103 E N 0.000 120.060 120.200 -0.233 0.000 2.725 103 E HA 0.000 4.371 4.350 0.035 0.000 0.291 103 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 103 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440