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 1kyy_1_E DATA FIRST_RESID 7 DATA SEQUENCE GPNPSDLKGP ELRILIVHAR WNLQAIEPLV KGAVETMIEK HDVKLENIDI DATA SEQUENCE ESVPGSWELP QGIRASIARN TYDAVIGIGV LIKGSTMHFE YISEAVVHGL DATA SEQUENCE MRVGLDSGVP VILGLLTVLN EEQALYRAGL NGGHNHGNDW GSAAVEMGLK DATA SEQUENCE AL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.896 174.900 -0.007 0.000 0.946 7 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 8 P HA 0.513 nan 4.420 nan 0.000 0.275 8 P C -1.112 176.184 177.300 -0.007 0.000 1.266 8 P CA -0.423 62.677 63.100 -0.000 0.000 0.793 8 P CB 0.953 32.657 31.700 0.008 0.000 1.074 9 N N -0.281 118.423 118.700 0.008 0.000 2.716 9 N HA 0.280 5.020 4.740 0.000 0.000 0.245 9 N C -2.542 172.981 175.510 0.021 0.000 1.495 9 N CA -0.724 52.331 53.050 0.007 0.000 0.759 9 N CB -0.064 38.427 38.487 0.007 0.000 1.261 9 N HN 0.319 nan 8.380 nan 0.000 0.515 10 P HA 0.166 nan 4.420 nan 0.000 0.271 10 P C -0.061 177.276 177.300 0.061 0.000 1.238 10 P CA -0.316 62.817 63.100 0.055 0.000 0.794 10 P CB 0.548 32.295 31.700 0.079 0.000 0.959 11 S N -0.862 114.890 115.700 0.087 0.000 2.747 11 S HA 0.345 4.816 4.470 0.000 0.000 0.300 11 S C -0.110 174.584 174.600 0.156 0.000 1.121 11 S CA -0.587 57.666 58.200 0.089 0.000 0.995 11 S CB 1.250 64.487 63.200 0.061 0.000 1.113 11 S HN 0.323 nan 8.310 nan 0.000 0.547 12 D N -0.048 120.419 120.400 0.112 0.000 2.369 12 D HA 0.276 4.916 4.640 0.000 0.000 0.211 12 D C -0.048 176.336 176.300 0.139 0.000 1.077 12 D CA -0.192 53.865 54.000 0.095 0.000 0.842 12 D CB -0.363 40.459 40.800 0.036 0.000 0.947 12 D HN 0.380 nan 8.370 nan 0.000 0.509 13 L N 1.275 122.592 121.223 0.157 0.000 2.654 13 L HA -0.114 4.226 4.340 0.000 0.000 0.309 13 L C 0.661 177.659 176.870 0.213 0.000 1.267 13 L CA 0.583 55.505 54.840 0.137 0.000 0.866 13 L CB 0.222 42.327 42.059 0.077 0.000 1.108 13 L HN -0.078 nan 8.230 nan 0.000 0.516 14 K N 2.115 122.588 120.400 0.121 0.000 2.292 14 K HA 0.515 4.835 4.320 0.000 0.000 0.257 14 K C 0.143 176.791 176.600 0.079 0.000 0.940 14 K CA -0.382 55.973 56.287 0.114 0.000 0.811 14 K CB 2.045 34.585 32.500 0.066 0.000 1.120 14 K HN 0.740 nan 8.250 nan 0.000 0.428 15 G N 3.545 112.395 108.800 0.083 0.000 4.713 15 G HA2 0.186 4.146 3.960 0.000 0.000 0.318 15 G HA3 0.186 4.146 3.960 0.000 0.000 0.318 15 G C -1.529 173.401 174.900 0.050 0.000 1.435 15 G CA -0.933 44.199 45.100 0.052 0.000 0.965 15 G HN 0.247 nan 8.290 nan 0.000 0.542 16 P HA -0.101 nan 4.420 nan 0.000 0.222 16 P C 1.087 178.405 177.300 0.031 0.000 1.147 16 P CA 1.029 64.151 63.100 0.037 0.000 0.790 16 P CB 0.541 32.259 31.700 0.030 0.000 0.780 17 E N -0.362 119.854 120.200 0.027 0.000 2.481 17 E HA 0.082 4.432 4.350 0.000 0.000 0.198 17 E C 0.731 177.345 176.600 0.023 0.000 1.027 17 E CA -0.249 56.163 56.400 0.021 0.000 0.900 17 E CB -0.601 29.107 29.700 0.014 0.000 0.993 17 E HN 0.290 nan 8.360 nan 0.000 0.482 18 L N 1.919 123.160 121.223 0.031 0.000 2.453 18 L HA 0.190 4.530 4.340 0.000 0.000 0.272 18 L C 0.565 177.467 176.870 0.054 0.000 1.182 18 L CA 0.095 54.958 54.840 0.038 0.000 0.858 18 L CB 0.368 42.449 42.059 0.037 0.000 1.120 18 L HN -0.171 nan 8.230 nan 0.000 0.474 19 R N 4.042 124.584 120.500 0.070 0.000 2.265 19 R HA 0.557 4.897 4.340 0.000 0.000 0.328 19 R C -0.943 175.483 176.300 0.210 0.000 0.969 19 R CA -0.580 55.591 56.100 0.118 0.000 0.832 19 R CB 1.388 31.721 30.300 0.055 0.000 1.139 19 R HN 0.393 nan 8.270 nan 0.000 0.457 20 I N 4.542 125.228 120.570 0.193 0.000 2.433 20 I HA 0.318 4.488 4.170 0.000 0.000 0.292 20 I C -0.544 175.599 176.117 0.043 0.000 1.001 20 I CA -1.028 60.345 61.300 0.122 0.000 1.119 20 I CB 1.599 39.636 38.000 0.062 0.000 1.289 20 I HN 0.432 nan 8.210 nan 0.000 0.438 21 L N 7.641 128.740 121.223 -0.207 0.000 2.334 21 L HA 0.656 4.996 4.340 0.000 0.000 0.276 21 L C -0.982 175.750 176.870 -0.231 0.000 1.014 21 L CA -0.083 54.480 54.840 -0.461 0.000 0.815 21 L CB 1.469 42.772 42.059 -1.260 0.000 1.268 21 L HN 0.412 nan 8.230 nan 0.000 0.428 22 I N 5.567 126.054 120.570 -0.139 0.000 2.439 22 I HA 0.414 4.584 4.170 0.000 0.000 0.285 22 I C -1.069 175.025 176.117 -0.038 0.000 1.021 22 I CA -0.764 60.510 61.300 -0.044 0.000 1.091 22 I CB 1.956 39.983 38.000 0.046 0.000 1.242 22 I HN 0.292 nan 8.210 nan 0.000 0.439 23 V N 5.907 125.789 119.914 -0.053 0.000 2.459 23 V HA 0.462 4.582 4.120 0.000 0.000 0.295 23 V C -0.678 175.417 176.094 0.002 0.000 1.029 23 V CA -0.581 61.674 62.300 -0.075 0.000 0.874 23 V CB 1.533 33.290 31.823 -0.109 0.000 0.985 23 V HN 0.849 nan 8.190 nan 0.000 0.438 24 H N 2.399 121.470 119.070 0.002 0.000 2.851 24 H HA 0.901 5.457 4.556 0.000 0.000 0.372 24 H C -0.329 175.030 175.328 0.051 0.000 1.158 24 H CA -0.259 55.807 56.048 0.029 0.000 1.159 24 H CB 1.532 31.326 29.762 0.052 0.000 1.757 24 H HN 0.778 nan 8.280 nan 0.000 0.546 25 A N 1.796 124.745 122.820 0.215 0.000 2.240 25 A HA 0.479 4.799 4.320 0.000 0.000 0.292 25 A C 0.642 178.440 177.584 0.356 0.000 1.121 25 A CA -0.836 51.324 52.037 0.204 0.000 0.851 25 A CB 0.508 19.621 19.000 0.189 0.000 1.167 25 A HN 0.878 nan 8.150 nan 0.000 0.503 26 R N -1.431 119.263 120.500 0.323 0.000 2.472 26 R HA 0.071 4.411 4.340 0.000 0.000 0.279 26 R C -1.168 175.292 176.300 0.266 0.000 0.953 26 R CA -0.220 56.052 56.100 0.287 0.000 1.088 26 R CB 0.349 30.764 30.300 0.192 0.000 1.197 26 R HN 0.706 nan 8.270 nan 0.000 0.536 27 W N 1.835 123.198 121.300 0.106 0.000 2.272 27 W HA 0.158 4.818 4.660 0.000 0.000 0.318 27 W C 0.436 177.005 176.519 0.084 0.000 1.255 27 W CA 0.318 57.717 57.345 0.090 0.000 1.200 27 W CB 0.310 29.830 29.460 0.100 0.000 1.170 27 W HN 0.192 nan 8.180 nan 0.000 0.549 28 N N 2.193 121.039 118.700 0.244 0.000 2.746 28 N HA -0.256 4.484 4.740 0.000 0.000 0.250 28 N C 0.611 176.191 175.510 0.118 0.000 1.055 28 N CA 0.200 53.351 53.050 0.168 0.000 0.699 28 N CB -1.359 37.254 38.487 0.210 0.000 0.919 28 N HN 0.467 nan 8.380 nan 0.000 0.548 29 L N -0.147 121.123 121.223 0.080 0.000 2.127 29 L HA -0.250 4.090 4.340 0.000 0.000 0.211 29 L C 2.559 179.446 176.870 0.027 0.000 1.089 29 L CA 1.352 56.222 54.840 0.051 0.000 0.757 29 L CB -0.247 41.831 42.059 0.032 0.000 0.899 29 L HN 0.482 nan 8.230 nan 0.000 0.434 30 Q N -0.517 119.300 119.800 0.028 0.000 2.173 30 Q HA -0.243 4.097 4.340 0.000 0.000 0.208 30 Q C 2.159 178.170 176.000 0.018 0.000 0.989 30 Q CA 2.072 57.886 55.803 0.019 0.000 0.872 30 Q CB -0.132 28.619 28.738 0.023 0.000 0.909 30 Q HN 0.605 nan 8.270 nan 0.000 0.420 31 A N -0.578 122.264 122.820 0.036 0.000 2.063 31 A HA 0.032 4.352 4.320 0.000 0.000 0.211 31 A C 1.936 179.539 177.584 0.030 0.000 1.177 31 A CA 0.018 52.075 52.037 0.034 0.000 0.759 31 A CB 0.041 19.076 19.000 0.058 0.000 0.857 31 A HN 0.198 nan 8.150 nan 0.000 0.468 32 I N 0.626 121.218 120.570 0.037 0.000 2.113 32 I HA -0.232 3.938 4.170 0.000 0.000 0.238 32 I C 2.297 178.378 176.117 -0.061 0.000 1.070 32 I CA 1.631 62.937 61.300 0.010 0.000 1.332 32 I CB -1.584 36.417 38.000 0.001 0.000 1.044 32 I HN 0.451 nan 8.210 nan 0.000 0.402 33 E N 0.638 120.792 120.200 -0.076 0.000 2.065 33 E HA -0.240 4.110 4.350 0.000 0.000 0.201 33 E C -0.356 176.207 176.600 -0.063 0.000 1.016 33 E CA 1.970 58.318 56.400 -0.086 0.000 0.818 33 E CB -1.156 28.512 29.700 -0.054 0.000 0.749 33 E HN 0.416 nan 8.360 nan 0.000 0.453 34 P HA -0.154 nan 4.420 nan 0.000 0.218 34 P C 1.259 178.515 177.300 -0.073 0.000 1.148 34 P CA 1.105 64.171 63.100 -0.057 0.000 0.822 34 P CB 0.006 31.672 31.700 -0.057 0.000 0.784 35 L N -1.286 119.903 121.223 -0.057 0.000 2.005 35 L HA -0.149 4.191 4.340 0.000 0.000 0.207 35 L C 2.401 179.269 176.870 -0.004 0.000 1.072 35 L CA 1.396 56.204 54.840 -0.053 0.000 0.744 35 L CB -1.334 40.769 42.059 0.073 0.000 0.895 35 L HN -0.154 nan 8.230 nan 0.000 0.433 36 V N 0.003 119.921 119.914 0.007 0.000 2.287 36 V HA -0.333 3.787 4.120 0.000 0.000 0.248 36 V C 2.543 178.639 176.094 0.003 0.000 1.053 36 V CA 1.862 64.171 62.300 0.014 0.000 1.027 36 V CB -0.645 31.140 31.823 -0.064 0.000 0.646 36 V HN 0.415 nan 8.190 nan 0.000 0.447 37 K N 0.157 120.543 120.400 -0.024 0.000 2.044 37 K HA -0.175 4.145 4.320 0.000 0.000 0.210 37 K C 2.288 178.874 176.600 -0.023 0.000 1.049 37 K CA 1.679 57.954 56.287 -0.020 0.000 0.927 37 K CB -0.802 31.679 32.500 -0.031 0.000 0.713 37 K HN 0.576 nan 8.250 nan 0.000 0.443 38 G N 1.093 109.863 108.800 -0.051 0.000 2.440 38 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 38 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 38 G C 1.625 176.502 174.900 -0.038 0.000 1.154 38 G CA 1.099 46.156 45.100 -0.073 0.000 0.767 38 G HN 0.381 nan 8.290 nan 0.000 0.552 39 A N 0.083 122.898 122.820 -0.007 0.000 1.877 39 A HA 0.077 4.397 4.320 0.000 0.000 0.216 39 A C 2.634 180.255 177.584 0.061 0.000 1.186 39 A CA 1.921 53.990 52.037 0.055 0.000 0.620 39 A CB -0.739 18.339 19.000 0.130 0.000 0.822 39 A HN 0.258 nan 8.150 nan 0.000 0.443 40 V N 0.140 120.083 119.914 0.049 0.000 2.261 40 V HA -0.298 3.822 4.120 0.000 0.000 0.246 40 V C 2.440 178.560 176.094 0.042 0.000 1.047 40 V CA 2.389 64.718 62.300 0.048 0.000 1.015 40 V CB -1.017 30.829 31.823 0.038 0.000 0.642 40 V HN 0.644 nan 8.190 nan 0.000 0.446 41 E N -0.101 120.113 120.200 0.023 0.000 2.070 41 E HA -0.239 4.111 4.350 0.000 0.000 0.197 41 E C 2.282 178.896 176.600 0.024 0.000 1.004 41 E CA 2.002 58.411 56.400 0.015 0.000 0.805 41 E CB -0.352 29.346 29.700 -0.003 0.000 0.744 41 E HN 0.584 nan 8.360 nan 0.000 0.451 42 T N 0.909 115.484 114.554 0.035 0.000 2.788 42 T HA -0.140 4.210 4.350 0.000 0.000 0.268 42 T C 1.871 176.659 174.700 0.146 0.000 1.044 42 T CA 1.113 63.250 62.100 0.062 0.000 1.139 42 T CB -0.094 68.820 68.868 0.076 0.000 0.867 42 T HN 0.141 nan 8.240 nan 0.000 0.454 43 M N 0.084 119.784 119.600 0.166 0.000 2.086 43 M HA -0.000 4.480 4.480 0.000 0.000 0.261 43 M C 2.176 178.566 176.300 0.150 0.000 1.067 43 M CA 1.577 57.006 55.300 0.216 0.000 1.116 43 M CB -0.515 32.160 32.600 0.124 0.000 1.348 43 M HN 0.231 nan 8.290 nan 0.000 0.407 44 I N 0.259 120.878 120.570 0.083 0.000 2.086 44 I HA -0.278 3.892 4.170 0.000 0.000 0.233 44 I C 2.225 178.355 176.117 0.021 0.000 1.060 44 I CA 1.606 62.936 61.300 0.050 0.000 1.326 44 I CB -0.461 37.560 38.000 0.035 0.000 1.067 44 I HN 0.295 nan 8.210 nan 0.000 0.398 45 E N 0.417 120.618 120.200 0.001 0.000 2.153 45 E HA -0.258 4.093 4.350 0.000 0.000 0.194 45 E C 1.955 178.511 176.600 -0.074 0.000 0.988 45 E CA 1.069 57.453 56.400 -0.027 0.000 0.811 45 E CB -0.037 29.648 29.700 -0.026 0.000 0.746 45 E HN 0.378 nan 8.360 nan 0.000 0.466 46 K N -0.467 119.855 120.400 -0.130 0.000 2.367 46 K HA 0.027 4.347 4.320 0.000 0.000 0.195 46 K C 1.043 177.323 176.600 -0.533 0.000 1.060 46 K CA 0.264 56.357 56.287 -0.324 0.000 1.022 46 K CB 0.582 32.836 32.500 -0.409 0.000 0.894 46 K HN 0.130 nan 8.250 nan 0.000 0.540 47 H N -0.072 119.005 119.070 0.012 0.000 3.058 47 H HA 0.126 4.682 4.556 0.000 0.000 0.266 47 H C -0.601 174.736 175.328 0.015 0.000 1.135 47 H CA 0.102 56.159 56.048 0.015 0.000 1.174 47 H CB 0.979 30.753 29.762 0.020 0.000 1.581 47 H HN 0.190 nan 8.280 nan 0.000 0.553 48 D N 0.582 121.024 120.400 0.070 0.000 2.907 48 D HA -0.132 4.508 4.640 0.000 0.000 0.226 48 D C 0.037 176.376 176.300 0.065 0.000 1.141 48 D CA 0.346 54.378 54.000 0.052 0.000 0.779 48 D CB -1.769 39.055 40.800 0.040 0.000 1.095 48 D HN 0.094 nan 8.370 nan 0.000 0.430 49 V N 0.211 120.175 119.914 0.084 0.000 2.732 49 V HA 0.111 4.231 4.120 0.000 0.000 0.297 49 V C 1.099 177.226 176.094 0.055 0.000 1.060 49 V CA -0.077 62.266 62.300 0.072 0.000 1.038 49 V CB 1.455 33.327 31.823 0.083 0.000 1.003 49 V HN -0.039 nan 8.190 nan 0.000 0.481 50 K N 3.601 124.029 120.400 0.047 0.000 2.227 50 K HA 0.325 4.645 4.320 0.000 0.000 0.280 50 K C 0.971 177.596 176.600 0.042 0.000 1.041 50 K CA -0.425 55.886 56.287 0.039 0.000 0.905 50 K CB 1.351 33.871 32.500 0.033 0.000 1.068 50 K HN 0.555 nan 8.250 nan 0.000 0.470 51 L N 3.175 124.421 121.223 0.038 0.000 2.085 51 L HA -0.315 4.025 4.340 0.000 0.000 0.218 51 L C 2.245 179.140 176.870 0.042 0.000 1.080 51 L CA 1.879 56.742 54.840 0.038 0.000 0.776 51 L CB -0.116 41.962 42.059 0.031 0.000 0.891 51 L HN 0.757 nan 8.230 nan 0.000 0.437 52 E N -1.470 118.752 120.200 0.037 0.000 2.418 52 E HA -0.208 4.142 4.350 0.000 0.000 0.197 52 E C 0.997 177.625 176.600 0.047 0.000 1.026 52 E CA 1.170 57.593 56.400 0.038 0.000 0.862 52 E CB -0.489 29.229 29.700 0.029 0.000 0.799 52 E HN 0.679 nan 8.360 nan 0.000 0.518 53 N N 0.456 119.187 118.700 0.053 0.000 2.268 53 N HA 0.208 4.948 4.740 0.000 0.000 0.204 53 N C -0.495 175.073 175.510 0.097 0.000 1.124 53 N CA -0.183 52.906 53.050 0.066 0.000 0.838 53 N CB 0.471 38.991 38.487 0.055 0.000 0.994 53 N HN 0.101 nan 8.380 nan 0.000 0.489 54 I N 1.040 121.663 120.570 0.088 0.000 2.382 54 I HA 0.199 4.369 4.170 0.000 0.000 0.285 54 I C -0.928 175.244 176.117 0.092 0.000 1.007 54 I CA -0.733 60.621 61.300 0.089 0.000 1.142 54 I CB 1.215 39.256 38.000 0.068 0.000 1.289 54 I HN -0.142 nan 8.210 nan 0.000 0.453 55 D N 7.346 127.813 120.400 0.111 0.000 2.210 55 D HA 0.551 5.191 4.640 0.000 0.000 0.249 55 D C -0.266 176.053 176.300 0.032 0.000 1.078 55 D CA 0.060 54.117 54.000 0.095 0.000 0.875 55 D CB 2.074 42.978 40.800 0.173 0.000 1.175 55 D HN 0.281 nan 8.370 nan 0.000 0.440 56 I N 1.980 122.577 120.570 0.045 0.000 2.439 56 I HA 0.250 4.420 4.170 0.000 0.000 0.285 56 I C 0.106 176.240 176.117 0.029 0.000 1.021 56 I CA -0.563 60.769 61.300 0.052 0.000 1.091 56 I CB 1.438 39.497 38.000 0.097 0.000 1.242 56 I HN 0.107 nan 8.210 nan 0.000 0.439 57 E N 4.032 124.216 120.200 -0.027 0.000 2.320 57 E HA 0.677 5.027 4.350 0.000 0.000 0.264 57 E C -0.994 175.450 176.600 -0.259 0.000 0.923 57 E CA -0.861 55.487 56.400 -0.088 0.000 0.796 57 E CB 2.586 32.241 29.700 -0.076 0.000 1.262 57 E HN 0.605 nan 8.360 nan 0.000 0.428 58 S N -0.419 115.111 115.700 -0.283 0.000 2.599 58 S HA 0.785 5.256 4.470 0.000 0.000 0.287 58 S C -0.594 173.888 174.600 -0.197 0.000 1.105 58 S CA -0.741 57.177 58.200 -0.471 0.000 0.899 58 S CB 1.539 64.448 63.200 -0.485 0.000 1.100 58 S HN 0.475 nan 8.310 nan 0.000 0.482 59 V N -2.094 117.738 119.914 -0.138 0.000 3.130 59 V HA 0.680 4.800 4.120 0.000 0.000 0.310 59 V C -2.607 173.526 176.094 0.064 0.000 1.158 59 V CA -2.352 59.937 62.300 -0.019 0.000 1.029 59 V CB 0.848 32.663 31.823 -0.013 0.000 1.057 59 V HN 0.622 nan 8.190 nan 0.000 0.436 60 P HA 0.117 nan 4.420 nan 0.000 0.210 60 P C 0.632 178.136 177.300 0.339 0.000 1.185 60 P CA 2.131 65.361 63.100 0.216 0.000 0.924 60 P CB -0.049 31.779 31.700 0.213 0.000 0.786 61 G N -2.727 106.220 108.800 0.246 0.000 2.730 61 G HA2 0.343 4.303 3.960 0.000 0.000 0.289 61 G HA3 0.343 4.303 3.960 0.000 0.000 0.289 61 G C 0.653 175.595 174.900 0.070 0.000 1.341 61 G CA -0.179 45.002 45.100 0.134 0.000 0.932 61 G HN -0.121 nan 8.290 nan 0.000 0.481 62 S N -0.586 115.112 115.700 -0.004 0.000 2.400 62 S HA -0.141 4.329 4.470 0.000 0.000 0.232 62 S C 1.578 176.185 174.600 0.013 0.000 1.025 62 S CA 1.284 59.480 58.200 -0.006 0.000 0.993 62 S CB -0.279 62.897 63.200 -0.040 0.000 0.808 62 S HN 0.618 nan 8.310 nan 0.000 0.478 63 W N 2.311 123.541 121.300 -0.116 0.000 2.350 63 W HA -0.163 4.498 4.660 0.000 0.000 0.289 63 W C 1.098 177.584 176.519 -0.055 0.000 1.215 63 W CA 1.447 58.737 57.345 -0.091 0.000 1.236 63 W CB -0.142 29.265 29.460 -0.087 0.000 1.130 63 W HN 0.313 nan 8.180 nan 0.000 0.541 64 E N 0.526 120.743 120.200 0.029 0.000 2.371 64 E HA -0.071 4.280 4.350 0.000 0.000 0.194 64 E C 2.208 178.741 176.600 -0.113 0.000 1.012 64 E CA 0.583 56.958 56.400 -0.041 0.000 0.860 64 E CB -0.712 29.027 29.700 0.066 0.000 0.811 64 E HN 0.261 nan 8.360 nan 0.000 0.502 65 L N 0.849 122.004 121.223 -0.113 0.000 1.997 65 L HA -0.212 4.128 4.340 0.000 0.000 0.216 65 L C -0.622 176.156 176.870 -0.154 0.000 1.074 65 L CA 1.784 56.552 54.840 -0.120 0.000 0.763 65 L CB -1.461 40.531 42.059 -0.112 0.000 0.890 65 L HN 0.193 nan 8.230 nan 0.000 0.434 66 P HA -0.166 nan 4.420 nan 0.000 0.218 66 P C 1.399 178.596 177.300 -0.171 0.000 1.149 66 P CA 1.229 64.208 63.100 -0.202 0.000 0.817 66 P CB 0.010 31.553 31.700 -0.262 0.000 0.785 67 Q N -0.926 118.764 119.800 -0.184 0.000 2.049 67 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 67 Q C 2.465 178.415 176.000 -0.083 0.000 0.971 67 Q CA 1.564 57.291 55.803 -0.126 0.000 0.833 67 Q CB -1.110 27.557 28.738 -0.119 0.000 0.896 67 Q HN 0.246 nan 8.270 nan 0.000 0.434 68 G N 1.337 110.088 108.800 -0.081 0.000 2.418 68 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 68 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 68 G C 1.457 176.315 174.900 -0.069 0.000 1.158 68 G CA 0.563 45.626 45.100 -0.063 0.000 0.771 68 G HN 0.192 nan 8.290 nan 0.000 0.545 69 I N -0.042 120.473 120.570 -0.090 0.000 2.252 69 I HA -0.126 4.044 4.170 0.000 0.000 0.245 69 I C 2.848 178.927 176.117 -0.063 0.000 1.102 69 I CA 0.956 62.200 61.300 -0.093 0.000 1.385 69 I CB -0.218 37.715 38.000 -0.112 0.000 1.064 69 I HN 0.114 nan 8.210 nan 0.000 0.414 70 R N 1.257 121.719 120.500 -0.064 0.000 2.081 70 R HA -0.186 4.154 4.340 0.000 0.000 0.235 70 R C 2.341 178.629 176.300 -0.020 0.000 1.131 70 R CA 1.692 57.764 56.100 -0.045 0.000 0.960 70 R CB -0.218 30.047 30.300 -0.057 0.000 0.856 70 R HN 0.354 nan 8.270 nan 0.000 0.436 71 A N 0.095 122.903 122.820 -0.020 0.000 1.873 71 A HA -0.108 4.212 4.320 0.000 0.000 0.215 71 A C 2.228 179.825 177.584 0.021 0.000 1.186 71 A CA 1.820 53.855 52.037 -0.002 0.000 0.616 71 A CB -0.516 18.481 19.000 -0.005 0.000 0.823 71 A HN 0.409 nan 8.150 nan 0.000 0.442 72 S N -0.021 115.693 115.700 0.024 0.000 2.383 72 S HA -0.117 4.353 4.470 0.000 0.000 0.227 72 S C 1.718 176.421 174.600 0.170 0.000 1.026 72 S CA 1.402 59.651 58.200 0.082 0.000 0.981 72 S CB -0.572 62.648 63.200 0.034 0.000 0.818 72 S HN 0.753 nan 8.310 nan 0.000 0.472 73 I N -1.001 119.642 120.570 0.122 0.000 3.564 73 I HA 0.264 4.434 4.170 0.000 0.000 0.294 73 I C 1.776 177.944 176.117 0.086 0.000 1.289 73 I CA 0.461 61.864 61.300 0.170 0.000 1.325 73 I CB -0.270 37.798 38.000 0.114 0.000 1.039 73 I HN 0.143 nan 8.210 nan 0.000 0.474 74 A N 1.677 124.530 122.820 0.055 0.000 2.044 74 A HA 0.141 4.461 4.320 0.000 0.000 0.213 74 A C 2.392 179.988 177.584 0.020 0.000 1.169 74 A CA 0.326 52.379 52.037 0.026 0.000 0.724 74 A CB -0.150 18.858 19.000 0.014 0.000 0.840 74 A HN 0.399 nan 8.150 nan 0.000 0.463 75 R N -0.365 120.156 120.500 0.035 0.000 2.075 75 R HA 0.145 4.485 4.340 0.000 0.000 0.220 75 R C 0.049 176.342 176.300 -0.013 0.000 1.118 75 R CA 0.763 56.874 56.100 0.018 0.000 0.986 75 R CB -0.027 30.293 30.300 0.034 0.000 0.884 75 R HN 0.390 nan 8.270 nan 0.000 0.439 76 N N -0.329 118.360 118.700 -0.019 0.000 2.592 76 N HA 0.253 4.993 4.740 0.000 0.000 0.292 76 N C -0.943 174.398 175.510 -0.282 0.000 1.260 76 N CA -0.286 52.649 53.050 -0.192 0.000 0.910 76 N CB 1.731 40.010 38.487 -0.346 0.000 1.257 76 N HN -0.172 nan 8.380 nan 0.000 0.569 77 T N 1.213 115.503 114.554 -0.440 0.000 2.770 77 T HA 0.503 4.853 4.350 0.000 0.000 0.283 77 T C -1.013 173.398 174.700 -0.482 0.000 0.988 77 T CA -0.218 61.694 62.100 -0.313 0.000 0.957 77 T CB 0.004 68.768 68.868 -0.173 0.000 0.930 77 T HN 0.215 nan 8.240 nan 0.000 0.443 78 Y N 0.666 120.960 120.300 -0.010 0.000 2.524 78 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 78 Y C 1.234 177.128 175.900 -0.011 0.000 1.012 78 Y CA -1.198 56.897 58.100 -0.008 0.000 1.068 78 Y CB 1.460 39.914 38.460 -0.010 0.000 1.249 78 Y HN 0.578 nan 8.280 nan 0.000 0.468 79 D N 0.936 121.429 120.400 0.156 0.000 2.305 79 D HA 0.269 4.909 4.640 0.000 0.000 0.206 79 D C 0.008 176.347 176.300 0.065 0.000 0.974 79 D CA 0.785 54.832 54.000 0.079 0.000 0.871 79 D CB 0.622 41.453 40.800 0.052 0.000 0.947 79 D HN 0.480 nan 8.370 nan 0.000 0.516 80 A N 0.274 123.142 122.820 0.079 0.000 2.605 80 A HA 0.525 4.845 4.320 0.000 0.000 0.294 80 A C -1.365 176.210 177.584 -0.015 0.000 1.062 80 A CA -0.562 51.489 52.037 0.023 0.000 0.682 80 A CB 1.685 20.689 19.000 0.006 0.000 1.278 80 A HN -0.094 nan 8.150 nan 0.000 0.410 81 V N 1.589 121.469 119.914 -0.057 0.000 2.735 81 V HA 0.574 4.694 4.120 0.000 0.000 0.310 81 V C -0.654 175.382 176.094 -0.098 0.000 1.061 81 V CA -0.320 61.911 62.300 -0.116 0.000 0.913 81 V CB 1.819 33.559 31.823 -0.138 0.000 1.005 81 V HN 0.720 nan 8.190 nan 0.000 0.428 82 I N 3.030 123.544 120.570 -0.094 0.000 2.389 82 I HA 0.582 4.752 4.170 0.000 0.000 0.288 82 I C 0.633 176.690 176.117 -0.100 0.000 0.999 82 I CA -0.354 60.897 61.300 -0.083 0.000 1.129 82 I CB 1.867 39.868 38.000 0.001 0.000 1.288 82 I HN 0.756 nan 8.210 nan 0.000 0.444 83 G N 7.510 116.216 108.800 -0.156 0.000 2.319 83 G HA2 0.713 4.673 3.960 0.000 0.000 0.308 83 G HA3 0.713 4.673 3.960 0.000 0.000 0.308 83 G C -0.668 174.135 174.900 -0.161 0.000 1.117 83 G CA -0.325 44.691 45.100 -0.141 0.000 0.903 83 G HN 0.497 nan 8.290 nan 0.000 0.436 84 I N 1.913 122.456 120.570 -0.044 0.000 2.436 84 I HA 0.689 4.859 4.170 0.000 0.000 0.289 84 I C 0.431 176.590 176.117 0.070 0.000 1.010 84 I CA -0.585 60.720 61.300 0.009 0.000 1.098 84 I CB 2.419 40.513 38.000 0.157 0.000 1.266 84 I HN 0.640 nan 8.210 nan 0.000 0.434 85 G N 4.447 113.277 108.800 0.050 0.000 2.698 85 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 85 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 85 G C -1.955 173.005 174.900 0.101 0.000 1.437 85 G CA -0.413 44.738 45.100 0.085 0.000 0.852 85 G HN 0.274 nan 8.290 nan 0.000 0.499 86 V N 1.176 121.169 119.914 0.131 0.000 2.443 86 V HA 0.511 4.631 4.120 0.000 0.000 0.293 86 V C -0.401 175.782 176.094 0.148 0.000 1.021 86 V CA -0.489 61.897 62.300 0.144 0.000 0.848 86 V CB 1.281 33.200 31.823 0.160 0.000 0.998 86 V HN 0.608 nan 8.190 nan 0.000 0.424 87 L N 6.138 127.456 121.223 0.158 0.000 2.313 87 L HA 0.645 4.985 4.340 0.000 0.000 0.283 87 L C -0.643 176.426 176.870 0.331 0.000 1.013 87 L CA -0.298 54.671 54.840 0.215 0.000 0.816 87 L CB 1.885 44.037 42.059 0.155 0.000 1.236 87 L HN 0.476 nan 8.230 nan 0.000 0.419 88 I N 3.009 123.726 120.570 0.244 0.000 2.433 88 I HA 0.267 4.437 4.170 0.000 0.000 0.292 88 I C -0.074 175.944 176.117 -0.165 0.000 1.001 88 I CA -1.061 60.262 61.300 0.039 0.000 1.119 88 I CB 1.976 40.012 38.000 0.060 0.000 1.289 88 I HN 0.447 nan 8.210 nan 0.000 0.438 89 K N 4.439 124.381 120.400 -0.763 0.000 2.491 89 K HA 0.221 4.541 4.320 0.000 0.000 0.279 89 K C 0.130 176.577 176.600 -0.255 0.000 1.026 89 K CA 0.395 56.160 56.287 -0.870 0.000 1.070 89 K CB 0.463 32.398 32.500 -0.941 0.000 0.887 89 K HN 0.735 nan 8.250 nan 0.000 0.481 90 G N 1.404 110.160 108.800 -0.072 0.000 2.940 90 G HA2 0.166 4.126 3.960 0.000 0.000 0.164 90 G HA3 0.166 4.126 3.960 0.000 0.000 0.164 90 G C -0.067 174.838 174.900 0.008 0.000 1.326 90 G CA -0.388 44.718 45.100 0.011 0.000 1.020 90 G HN 0.570 nan 8.290 nan 0.000 0.586 91 S N -0.669 115.050 115.700 0.032 0.000 2.524 91 S HA 0.148 4.618 4.470 0.000 0.000 0.216 91 S C 1.276 175.901 174.600 0.043 0.000 0.987 91 S CA 0.770 58.985 58.200 0.025 0.000 0.909 91 S CB -0.022 63.190 63.200 0.020 0.000 0.781 91 S HN 0.930 nan 8.310 nan 0.000 0.521 92 T N -0.941 113.656 114.554 0.073 0.000 2.819 92 T HA 0.441 4.791 4.350 0.000 0.000 0.271 92 T C 0.757 175.538 174.700 0.135 0.000 0.986 92 T CA -0.736 61.422 62.100 0.097 0.000 0.989 92 T CB 0.484 69.412 68.868 0.098 0.000 1.396 92 T HN -0.151 nan 8.240 nan 0.000 0.597 93 M N 0.096 119.796 119.600 0.167 0.000 2.495 93 M HA 0.153 4.633 4.480 0.000 0.000 0.237 93 M C 1.585 178.000 176.300 0.191 0.000 1.131 93 M CA 0.425 55.814 55.300 0.147 0.000 1.032 93 M CB -1.884 30.842 32.600 0.209 0.000 1.513 93 M HN 0.861 nan 8.290 nan 0.000 0.488 94 H N 0.791 119.944 119.070 0.138 0.000 2.321 94 H HA -0.253 4.303 4.556 0.000 0.000 0.295 94 H C 1.744 177.123 175.328 0.085 0.000 1.102 94 H CA 2.603 58.719 56.048 0.113 0.000 1.266 94 H CB -0.293 29.507 29.762 0.064 0.000 1.363 94 H HN 0.335 nan 8.280 nan 0.000 0.492 95 F N 1.358 121.296 119.950 -0.021 0.000 2.069 95 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 95 F C 2.167 177.878 175.800 -0.149 0.000 1.113 95 F CA 2.054 59.998 58.000 -0.094 0.000 1.214 95 F CB -0.348 38.628 39.000 -0.039 0.000 0.978 95 F HN 0.205 nan 8.300 nan 0.000 0.474 96 E N -0.458 119.587 120.200 -0.258 0.000 2.051 96 E HA -0.221 4.129 4.350 0.000 0.000 0.192 96 E C 2.019 178.311 176.600 -0.514 0.000 0.991 96 E CA 2.120 58.227 56.400 -0.488 0.000 0.799 96 E CB -0.690 28.733 29.700 -0.461 0.000 0.748 96 E HN 0.557 nan 8.360 nan 0.000 0.449 97 Y N 0.018 120.228 120.300 -0.149 0.000 2.242 97 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 97 Y C 2.061 177.879 175.900 -0.137 0.000 1.137 97 Y CA 0.590 58.616 58.100 -0.123 0.000 1.181 97 Y CB -0.305 38.103 38.460 -0.087 0.000 0.989 97 Y HN 0.049 nan 8.280 nan 0.000 0.527 98 I N -1.293 119.203 120.570 -0.124 0.000 2.286 98 I HA -0.254 3.916 4.170 0.000 0.000 0.245 98 I C 2.233 178.280 176.117 -0.117 0.000 1.104 98 I CA 1.115 62.367 61.300 -0.080 0.000 1.397 98 I CB -0.424 37.431 38.000 -0.241 0.000 1.072 98 I HN 0.065 nan 8.210 nan 0.000 0.417 99 S N 0.282 115.793 115.700 -0.315 0.000 2.370 99 S HA -0.260 4.210 4.470 0.000 0.000 0.226 99 S C 1.940 176.422 174.600 -0.196 0.000 1.033 99 S CA 1.590 59.587 58.200 -0.339 0.000 1.011 99 S CB -0.301 62.517 63.200 -0.635 0.000 0.852 99 S HN 0.467 nan 8.310 nan 0.000 0.457 100 E N 1.017 121.119 120.200 -0.164 0.000 2.072 100 E HA -0.120 4.230 4.350 0.000 0.000 0.191 100 E C 2.151 178.743 176.600 -0.014 0.000 0.985 100 E CA 0.955 57.309 56.400 -0.075 0.000 0.801 100 E CB -0.220 29.450 29.700 -0.051 0.000 0.750 100 E HN 0.475 nan 8.360 nan 0.000 0.452 101 A N 0.475 123.308 122.820 0.022 0.000 1.898 101 A HA -0.103 4.217 4.320 0.000 0.000 0.216 101 A C 2.372 179.924 177.584 -0.053 0.000 1.181 101 A CA 1.233 53.292 52.037 0.036 0.000 0.620 101 A CB -0.525 18.585 19.000 0.183 0.000 0.819 101 A HN 0.219 nan 8.150 nan 0.000 0.442 102 V N -0.531 119.331 119.914 -0.087 0.000 2.358 102 V HA -0.203 3.917 4.120 0.000 0.000 0.246 102 V C 2.558 178.578 176.094 -0.124 0.000 1.047 102 V CA 1.883 64.091 62.300 -0.154 0.000 1.035 102 V CB -0.644 31.100 31.823 -0.133 0.000 0.658 102 V HN 0.357 nan 8.190 nan 0.000 0.452 103 V N -0.156 119.705 119.914 -0.089 0.000 2.343 103 V HA -0.311 3.809 4.120 0.000 0.000 0.247 103 V C 2.402 178.460 176.094 -0.059 0.000 1.051 103 V CA 2.578 64.829 62.300 -0.082 0.000 1.036 103 V CB -0.792 30.989 31.823 -0.070 0.000 0.654 103 V HN 0.752 nan 8.190 nan 0.000 0.451 104 H N 0.296 119.305 119.070 -0.102 0.000 2.357 104 H HA -0.043 4.513 4.556 0.000 0.000 0.301 104 H C 2.186 177.449 175.328 -0.107 0.000 1.082 104 H CA 1.821 57.817 56.048 -0.087 0.000 1.342 104 H CB -0.469 29.252 29.762 -0.068 0.000 1.389 104 H HN 0.351 nan 8.280 nan 0.000 0.511 105 G N 0.528 109.285 108.800 -0.072 0.000 2.418 105 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 105 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 105 G C 1.679 176.465 174.900 -0.190 0.000 1.158 105 G CA 0.947 45.956 45.100 -0.152 0.000 0.771 105 G HN 0.411 nan 8.290 nan 0.000 0.545 106 L N -0.554 120.562 121.223 -0.178 0.000 2.093 106 L HA -0.023 4.317 4.340 0.000 0.000 0.208 106 L C 2.796 179.565 176.870 -0.168 0.000 1.085 106 L CA 1.169 55.909 54.840 -0.167 0.000 0.755 106 L CB -0.331 41.632 42.059 -0.160 0.000 0.904 106 L HN 0.262 nan 8.230 nan 0.000 0.435 107 M N 0.055 119.540 119.600 -0.192 0.000 2.132 107 M HA -0.187 4.293 4.480 0.000 0.000 0.263 107 M C 2.363 178.539 176.300 -0.206 0.000 1.065 107 M CA 1.697 56.882 55.300 -0.192 0.000 1.122 107 M CB -0.460 32.014 32.600 -0.210 0.000 1.365 107 M HN 0.014 nan 8.290 nan 0.000 0.411 108 R N -0.646 119.690 120.500 -0.273 0.000 2.073 108 R HA -0.124 4.216 4.340 0.000 0.000 0.234 108 R C 1.856 178.071 176.300 -0.141 0.000 1.134 108 R CA 2.057 58.023 56.100 -0.223 0.000 0.952 108 R CB -0.619 29.538 30.300 -0.239 0.000 0.850 108 R HN 0.347 nan 8.270 nan 0.000 0.433 109 V N 0.652 120.485 119.914 -0.135 0.000 2.332 109 V HA -0.210 3.910 4.120 0.000 0.000 0.248 109 V C 2.436 178.478 176.094 -0.086 0.000 1.055 109 V CA 2.149 64.388 62.300 -0.102 0.000 1.038 109 V CB -0.967 30.791 31.823 -0.108 0.000 0.651 109 V HN 0.707 nan 8.190 nan 0.000 0.450 110 G N -0.592 108.150 108.800 -0.096 0.000 2.418 110 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 110 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 110 G C 1.558 176.419 174.900 -0.066 0.000 1.158 110 G CA 0.836 45.889 45.100 -0.077 0.000 0.771 110 G HN 0.473 nan 8.290 nan 0.000 0.545 111 L N 0.182 121.358 121.223 -0.077 0.000 2.109 111 L HA 0.021 4.361 4.340 0.000 0.000 0.207 111 L C 2.411 179.250 176.870 -0.052 0.000 1.086 111 L CA 0.794 55.596 54.840 -0.064 0.000 0.760 111 L CB -0.300 41.715 42.059 -0.074 0.000 0.910 111 L HN 0.068 nan 8.230 nan 0.000 0.437 112 D N -0.218 120.148 120.400 -0.057 0.000 2.097 112 D HA -0.150 4.490 4.640 0.000 0.000 0.197 112 D C 2.398 178.678 176.300 -0.033 0.000 0.984 112 D CA 1.793 55.767 54.000 -0.043 0.000 0.826 112 D CB -0.008 40.764 40.800 -0.047 0.000 0.973 112 D HN 0.279 nan 8.370 nan 0.000 0.460 113 S N -1.265 114.414 115.700 -0.034 0.000 2.446 113 S HA 0.189 4.659 4.470 0.000 0.000 0.225 113 S C 1.857 176.447 174.600 -0.017 0.000 1.016 113 S CA 1.091 59.278 58.200 -0.022 0.000 0.943 113 S CB 0.436 63.625 63.200 -0.018 0.000 0.786 113 S HN 0.328 nan 8.310 nan 0.000 0.508 114 G N 0.242 109.028 108.800 -0.022 0.000 2.176 114 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 114 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 114 G C 0.030 174.922 174.900 -0.013 0.000 0.979 114 G CA 0.086 45.175 45.100 -0.018 0.000 0.641 114 G HN 0.762 nan 8.290 nan 0.000 0.530 115 V N 2.185 122.092 119.914 -0.012 0.000 2.432 115 V HA 0.445 4.565 4.120 0.000 0.000 0.275 115 V C -1.658 174.423 176.094 -0.020 0.000 1.043 115 V CA -1.587 60.711 62.300 -0.003 0.000 0.925 115 V CB 1.492 33.325 31.823 0.018 0.000 0.985 115 V HN 0.105 nan 8.190 nan 0.000 0.466 116 P HA 0.097 nan 4.420 nan 0.000 0.262 116 P C -0.711 176.560 177.300 -0.048 0.000 1.199 116 P CA 0.213 63.294 63.100 -0.032 0.000 0.763 116 P CB 0.415 32.101 31.700 -0.023 0.000 0.790 117 V N 6.067 125.941 119.914 -0.068 0.000 2.384 117 V HA 0.275 4.395 4.120 0.000 0.000 0.287 117 V C 0.292 176.321 176.094 -0.108 0.000 1.020 117 V CA -0.635 61.610 62.300 -0.093 0.000 0.850 117 V CB 1.352 33.112 31.823 -0.105 0.000 0.987 117 V HN 0.393 nan 8.190 nan 0.000 0.436 118 I N 5.252 125.749 120.570 -0.123 0.000 2.396 118 I HA 0.298 4.468 4.170 0.000 0.000 0.292 118 I C -0.032 175.920 176.117 -0.276 0.000 0.999 118 I CA -0.613 60.593 61.300 -0.157 0.000 1.310 118 I CB 1.522 39.457 38.000 -0.108 0.000 1.404 118 I HN 0.465 nan 8.210 nan 0.000 0.496 119 L N 6.237 127.257 121.223 -0.338 0.000 2.312 119 L HA 0.456 4.796 4.340 0.000 0.000 0.287 119 L C 0.791 177.121 176.870 -0.900 0.000 1.091 119 L CA 0.387 54.964 54.840 -0.440 0.000 0.846 119 L CB 0.619 42.510 42.059 -0.279 0.000 1.219 119 L HN 0.715 nan 8.230 nan 0.000 0.439 120 G N 5.276 113.472 108.800 -1.007 0.000 4.098 120 G HA2 0.271 4.232 3.960 0.000 0.000 0.300 120 G HA3 0.271 4.232 3.960 0.000 0.000 0.300 120 G C -0.603 173.804 174.900 -0.821 0.000 1.187 120 G CA -0.268 43.702 45.100 -1.883 0.000 0.964 120 G HN 0.442 nan 8.290 nan 0.000 0.559 121 L N 1.008 121.950 121.223 -0.468 0.000 2.282 121 L HA 0.596 4.936 4.340 0.000 0.000 0.288 121 L C -0.452 176.406 176.870 -0.021 0.000 1.033 121 L CA -0.685 54.057 54.840 -0.164 0.000 0.807 121 L CB 1.235 43.207 42.059 -0.145 0.000 1.209 121 L HN -0.013 nan 8.230 nan 0.000 0.423 122 L N 4.432 125.704 121.223 0.081 0.000 2.295 122 L HA 0.536 4.876 4.340 0.000 0.000 0.285 122 L C -0.165 176.783 176.870 0.130 0.000 1.035 122 L CA -0.571 54.346 54.840 0.128 0.000 0.806 122 L CB 1.668 43.817 42.059 0.150 0.000 1.214 122 L HN 0.674 nan 8.230 nan 0.000 0.426 123 T N 0.593 115.239 114.554 0.154 0.000 3.060 123 T HA 0.549 4.899 4.350 0.000 0.000 0.367 123 T C -0.316 174.574 174.700 0.316 0.000 1.229 123 T CA -0.688 61.580 62.100 0.280 0.000 1.104 123 T CB 0.708 69.666 68.868 0.151 0.000 1.083 123 T HN 0.324 nan 8.240 nan 0.000 0.524 124 V N 1.558 121.612 119.914 0.234 0.000 3.103 124 V HA 0.611 4.731 4.120 0.000 0.000 0.318 124 V C 1.067 177.072 176.094 -0.148 0.000 1.114 124 V CA -1.271 61.065 62.300 0.059 0.000 1.020 124 V CB 1.399 33.252 31.823 0.050 0.000 1.085 124 V HN 0.661 nan 8.190 nan 0.000 0.446 125 L N 1.046 122.185 121.223 -0.141 0.000 2.209 125 L HA 0.225 4.565 4.340 0.000 0.000 0.207 125 L C 0.689 177.464 176.870 -0.159 0.000 1.094 125 L CA 1.173 55.885 54.840 -0.213 0.000 0.790 125 L CB -0.439 41.542 42.059 -0.131 0.000 0.932 125 L HN 1.033 nan 8.230 nan 0.000 0.447 126 N N -2.837 115.813 118.700 -0.084 0.000 2.825 126 N HA 0.061 4.801 4.740 0.000 0.000 0.253 126 N C 0.130 175.634 175.510 -0.010 0.000 1.426 126 N CA -0.781 52.240 53.050 -0.048 0.000 0.851 126 N CB 0.800 39.262 38.487 -0.041 0.000 1.470 126 N HN -0.070 nan 8.380 nan 0.000 0.517 127 E N -0.296 119.909 120.200 0.008 0.000 2.118 127 E HA -0.249 4.101 4.350 0.000 0.000 0.195 127 E C 0.574 177.192 176.600 0.031 0.000 0.992 127 E CA 1.452 57.870 56.400 0.030 0.000 0.804 127 E CB 0.040 29.760 29.700 0.034 0.000 0.741 127 E HN 0.622 nan 8.360 nan 0.000 0.458 128 E N 0.594 120.805 120.200 0.017 0.000 2.097 128 E HA -0.224 4.126 4.350 0.000 0.000 0.196 128 E C 2.064 178.691 176.600 0.044 0.000 1.000 128 E CA 1.474 57.888 56.400 0.023 0.000 0.804 128 E CB -0.061 29.635 29.700 -0.005 0.000 0.740 128 E HN 0.369 nan 8.360 nan 0.000 0.454 129 Q N -0.567 119.248 119.800 0.025 0.000 2.124 129 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 129 Q C 2.196 178.244 176.000 0.080 0.000 0.977 129 Q CA 1.280 57.111 55.803 0.047 0.000 0.850 129 Q CB -0.174 28.575 28.738 0.019 0.000 0.901 129 Q HN 0.315 nan 8.270 nan 0.000 0.429 130 A N 1.095 123.950 122.820 0.060 0.000 1.858 130 A HA -0.158 4.162 4.320 0.000 0.000 0.216 130 A C 2.100 179.711 177.584 0.046 0.000 1.190 130 A CA 1.089 53.159 52.037 0.054 0.000 0.617 130 A CB -0.761 18.279 19.000 0.067 0.000 0.827 130 A HN 0.276 nan 8.150 nan 0.000 0.443 131 L N -2.141 119.119 121.223 0.062 0.000 2.042 131 L HA -0.231 4.109 4.340 0.000 0.000 0.210 131 L C 2.613 179.526 176.870 0.071 0.000 1.076 131 L CA 1.902 56.774 54.840 0.054 0.000 0.749 131 L CB -0.715 41.380 42.059 0.060 0.000 0.893 131 L HN 0.573 nan 8.230 nan 0.000 0.432 132 Y N 1.035 121.321 120.300 -0.022 0.000 2.224 132 Y HA -0.219 4.331 4.550 0.000 0.000 0.289 132 Y C 2.551 178.432 175.900 -0.031 0.000 1.146 132 Y CA 1.505 59.597 58.100 -0.013 0.000 1.182 132 Y CB -0.108 38.351 38.460 -0.001 0.000 0.983 132 Y HN -0.007 nan 8.280 nan 0.000 0.524 133 R N -0.600 119.872 120.500 -0.047 0.000 2.299 133 R HA 0.170 4.510 4.340 0.000 0.000 0.197 133 R C 1.604 177.752 176.300 -0.253 0.000 0.971 133 R CA 0.549 56.469 56.100 -0.300 0.000 1.030 133 R CB -0.017 29.990 30.300 -0.488 0.000 0.932 133 R HN 0.283 nan 8.270 nan 0.000 0.477 134 A N -0.139 122.590 122.820 -0.151 0.000 2.379 134 A HA 0.345 4.665 4.320 0.000 0.000 0.236 134 A C 1.260 178.757 177.584 -0.145 0.000 1.272 134 A CA 0.437 52.392 52.037 -0.137 0.000 0.886 134 A CB 0.128 19.088 19.000 -0.066 0.000 0.962 134 A HN 0.344 nan 8.150 nan 0.000 0.504 135 G N -1.520 107.175 108.800 -0.175 0.000 2.176 135 G HA2 -0.183 3.777 3.960 0.000 0.000 0.253 135 G HA3 -0.183 3.777 3.960 0.000 0.000 0.253 135 G C -0.042 174.790 174.900 -0.114 0.000 0.979 135 G CA 0.368 45.367 45.100 -0.168 0.000 0.641 135 G HN 0.331 nan 8.290 nan 0.000 0.530 136 L N 0.316 121.494 121.223 -0.074 0.000 2.454 136 L HA 0.559 4.899 4.340 0.000 0.000 0.256 136 L C 1.185 178.072 176.870 0.029 0.000 1.136 136 L CA -0.185 54.645 54.840 -0.017 0.000 0.804 136 L CB 0.274 42.338 42.059 0.008 0.000 1.181 136 L HN 0.251 nan 8.230 nan 0.000 0.469 137 N N 1.429 120.166 118.700 0.061 0.000 2.701 137 N HA -0.230 4.510 4.740 0.000 0.000 0.250 137 N C 0.931 176.539 175.510 0.164 0.000 1.046 137 N CA 1.118 54.237 53.050 0.115 0.000 0.733 137 N CB -1.255 37.326 38.487 0.156 0.000 0.973 137 N HN 1.029 nan 8.380 nan 0.000 0.541 138 G N -2.779 106.061 108.800 0.067 0.000 2.157 138 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 138 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 138 G C 0.523 175.378 174.900 -0.075 0.000 0.979 138 G CA 0.703 45.836 45.100 0.055 0.000 0.650 138 G HN 0.902 nan 8.290 nan 0.000 0.529 139 G N -0.971 107.609 108.800 -0.367 0.000 2.547 139 G HA2 0.561 4.521 3.960 0.000 0.000 0.291 139 G HA3 0.561 4.521 3.960 0.000 0.000 0.291 139 G C -0.326 174.360 174.900 -0.357 0.000 1.211 139 G CA 0.032 44.580 45.100 -0.919 0.000 0.950 139 G HN 0.886 nan 8.290 nan 0.000 0.504 140 H N 0.125 118.975 119.070 -0.365 0.000 2.527 140 H HA 0.291 4.847 4.556 0.000 0.000 0.321 140 H C 0.131 175.394 175.328 -0.109 0.000 1.087 140 H CA -0.809 55.122 56.048 -0.196 0.000 1.337 140 H CB 0.925 30.576 29.762 -0.185 0.000 1.440 140 H HN 0.332 nan 8.280 nan 0.000 0.490 141 N N 3.420 121.751 118.700 -0.615 0.000 2.405 141 N HA -0.037 4.703 4.740 0.000 0.000 0.260 141 N C 0.103 175.102 175.510 -0.852 0.000 1.152 141 N CA 0.155 52.883 53.050 -0.537 0.000 0.948 141 N CB 0.137 38.415 38.487 -0.349 0.000 1.111 141 N HN 0.691 nan 8.380 nan 0.000 0.485 142 H N 2.150 120.694 119.070 -0.877 0.000 2.457 142 H HA 0.036 4.592 4.556 0.000 0.000 0.294 142 H C 1.838 176.270 175.328 -1.493 0.000 1.064 142 H CA 1.298 56.732 56.048 -1.023 0.000 1.330 142 H CB -0.126 29.147 29.762 -0.814 0.000 1.395 142 H HN 0.728 nan 8.280 nan 0.000 0.541 143 G N 1.059 109.199 108.800 -1.100 0.000 2.469 143 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 143 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 143 G C 1.637 176.299 174.900 -0.396 0.000 1.150 143 G CA 1.064 45.721 45.100 -0.739 0.000 0.763 143 G HN 0.386 nan 8.290 nan 0.000 0.561 144 N N 1.587 120.078 118.700 -0.347 0.000 2.094 144 N HA -0.105 4.635 4.740 0.000 0.000 0.191 144 N C 1.707 177.165 175.510 -0.086 0.000 1.023 144 N CA 1.524 54.481 53.050 -0.154 0.000 0.857 144 N CB -0.439 37.977 38.487 -0.119 0.000 1.013 144 N HN 0.302 nan 8.380 nan 0.000 0.426 145 D N -0.051 120.237 120.400 -0.187 0.000 2.144 145 D HA -0.139 4.501 4.640 0.000 0.000 0.199 145 D C 1.837 178.218 176.300 0.135 0.000 0.984 145 D CA 0.628 54.609 54.000 -0.031 0.000 0.834 145 D CB -0.286 40.480 40.800 -0.056 0.000 0.955 145 D HN 0.381 nan 8.370 nan 0.000 0.465 146 W N 1.504 122.814 121.300 0.017 0.000 2.388 146 W HA 0.057 4.717 4.660 0.000 0.000 0.294 146 W C 2.553 179.069 176.519 -0.006 0.000 1.212 146 W CA 0.727 58.077 57.345 0.008 0.000 1.271 146 W CB -1.506 27.962 29.460 0.014 0.000 1.126 146 W HN 0.005 nan 8.180 nan 0.000 0.535 147 G N 0.212 109.132 108.800 0.200 0.000 2.446 147 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 147 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 147 G C 1.749 176.664 174.900 0.025 0.000 1.168 147 G CA 1.631 46.800 45.100 0.115 0.000 0.771 147 G HN 0.232 nan 8.290 nan 0.000 0.551 148 S N 1.027 116.747 115.700 0.033 0.000 2.382 148 S HA -0.007 4.463 4.470 0.000 0.000 0.228 148 S C 2.761 177.288 174.600 -0.121 0.000 1.027 148 S CA 1.197 59.321 58.200 -0.128 0.000 0.991 148 S CB -0.347 62.908 63.200 0.093 0.000 0.823 148 S HN 0.600 nan 8.310 nan 0.000 0.469 149 A N 1.616 124.443 122.820 0.011 0.000 1.898 149 A HA 0.139 4.460 4.320 0.000 0.000 0.216 149 A C 2.367 179.943 177.584 -0.014 0.000 1.181 149 A CA 1.635 53.684 52.037 0.020 0.000 0.620 149 A CB -1.103 17.949 19.000 0.087 0.000 0.819 149 A HN 0.505 nan 8.150 nan 0.000 0.442 150 A N -0.477 122.342 122.820 -0.002 0.000 1.883 150 A HA -0.049 4.272 4.320 0.000 0.000 0.217 150 A C 2.251 179.805 177.584 -0.049 0.000 1.186 150 A CA 1.937 53.965 52.037 -0.015 0.000 0.624 150 A CB -1.038 17.967 19.000 0.009 0.000 0.822 150 A HN 0.399 nan 8.150 nan 0.000 0.444 151 V N 0.005 119.850 119.914 -0.115 0.000 2.295 151 V HA -0.285 3.835 4.120 0.000 0.000 0.246 151 V C 2.563 178.592 176.094 -0.109 0.000 1.049 151 V CA 2.394 64.606 62.300 -0.147 0.000 1.024 151 V CB -0.746 30.868 31.823 -0.349 0.000 0.648 151 V HN 0.797 nan 8.190 nan 0.000 0.447 152 E N -0.492 119.637 120.200 -0.119 0.000 2.085 152 E HA -0.252 4.098 4.350 0.000 0.000 0.194 152 E C 2.259 178.839 176.600 -0.033 0.000 0.994 152 E CA 1.511 57.874 56.400 -0.062 0.000 0.801 152 E CB -0.057 29.616 29.700 -0.045 0.000 0.743 152 E HN 0.367 nan 8.360 nan 0.000 0.453 153 M N -0.147 119.435 119.600 -0.029 0.000 2.254 153 M HA 0.003 4.483 4.480 0.000 0.000 0.265 153 M C 2.393 178.685 176.300 -0.013 0.000 1.066 153 M CA 1.340 56.630 55.300 -0.018 0.000 1.123 153 M CB -1.172 31.417 32.600 -0.019 0.000 1.388 153 M HN 0.252 nan 8.290 nan 0.000 0.425 154 G N 0.148 108.940 108.800 -0.014 0.000 2.422 154 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 154 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 154 G C 1.691 176.590 174.900 -0.000 0.000 1.146 154 G CA 0.417 45.517 45.100 -0.001 0.000 0.769 154 G HN 0.398 nan 8.290 nan 0.000 0.547 155 L N -0.341 120.878 121.223 -0.006 0.000 2.179 155 L HA 0.076 4.416 4.340 0.000 0.000 0.208 155 L C 2.673 179.542 176.870 -0.001 0.000 1.096 155 L CA 0.802 55.641 54.840 -0.001 0.000 0.779 155 L CB -0.148 41.910 42.059 -0.002 0.000 0.922 155 L HN 0.149 nan 8.230 nan 0.000 0.443 156 K N 0.159 120.556 120.400 -0.004 0.000 2.486 156 K HA 0.041 4.361 4.320 0.000 0.000 0.194 156 K C 1.707 178.305 176.600 -0.003 0.000 1.033 156 K CA 0.700 56.985 56.287 -0.003 0.000 1.004 156 K CB 0.091 32.588 32.500 -0.005 0.000 0.798 156 K HN 0.214 nan 8.250 nan 0.000 0.495 157 A N 0.494 123.312 122.820 -0.003 0.000 2.275 157 A HA 0.141 4.461 4.320 0.000 0.000 0.212 157 A C 0.427 178.011 177.584 -0.001 0.000 1.201 157 A CA 0.286 52.322 52.037 -0.002 0.000 0.843 157 A CB 0.147 19.146 19.000 -0.001 0.000 0.873 157 A HN 0.019 nan 8.150 nan 0.000 0.492 158 L N 0.000 121.223 121.223 0.000 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.840 54.840 0.001 0.000 0.813 158 L CB 0.000 42.060 42.059 0.002 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502