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 1jol_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 I N 1.386 122.020 120.570 0.107 0.000 2.493 2 I HA 0.675 4.846 4.170 0.001 0.000 0.298 2 I C -0.624 175.586 176.117 0.154 0.000 0.998 2 I CA -0.634 60.736 61.300 0.116 0.000 1.137 2 I CB 2.348 40.449 38.000 0.168 0.000 1.310 2 I HN 0.750 nan 8.210 nan 0.000 0.445 3 S N 5.719 121.500 115.700 0.135 0.000 2.548 3 S HA 0.693 5.164 4.470 0.001 0.000 0.286 3 S C -0.964 173.745 174.600 0.180 0.000 1.098 3 S CA -0.602 57.720 58.200 0.205 0.000 0.930 3 S CB 2.118 65.502 63.200 0.308 0.000 1.070 3 S HN 0.197 nan 8.310 nan 0.000 0.480 4 L N 2.248 123.613 121.223 0.237 0.000 2.334 4 L HA 0.657 4.997 4.340 0.001 0.000 0.276 4 L C -0.504 176.509 176.870 0.239 0.000 1.014 4 L CA -0.379 54.619 54.840 0.263 0.000 0.815 4 L CB 1.289 43.522 42.059 0.290 0.000 1.268 4 L HN 0.696 nan 8.230 nan 0.000 0.428 5 I N 2.145 122.863 120.570 0.246 0.000 2.533 5 I HA 0.859 5.029 4.170 0.001 0.000 0.290 5 I C -1.057 175.228 176.117 0.280 0.000 1.056 5 I CA -0.147 61.274 61.300 0.202 0.000 1.057 5 I CB 1.505 39.522 38.000 0.029 0.000 1.240 5 I HN 0.726 nan 8.210 nan 0.000 0.423 6 A N 5.320 128.218 122.820 0.131 0.000 2.612 6 A HA 0.898 5.218 4.320 0.001 0.000 0.293 6 A C -1.693 175.906 177.584 0.025 0.000 1.075 6 A CA -0.422 51.664 52.037 0.083 0.000 0.680 6 A CB 1.581 20.362 19.000 -0.364 0.000 1.279 6 A HN 0.965 nan 8.150 nan 0.000 0.411 7 A N 1.281 124.166 122.820 0.108 0.000 2.287 7 A HA 0.717 5.038 4.320 0.001 0.000 0.317 7 A C -0.820 176.799 177.584 0.058 0.000 1.220 7 A CA -0.335 51.735 52.037 0.055 0.000 0.835 7 A CB 0.165 19.272 19.000 0.178 0.000 1.180 7 A HN 0.881 nan 8.150 nan 0.000 0.500 8 L N 2.343 123.513 121.223 -0.089 0.000 2.341 8 L HA 0.748 5.088 4.340 0.001 0.000 0.278 8 L C 0.631 177.505 176.870 0.007 0.000 1.005 8 L CA -0.675 54.172 54.840 0.011 0.000 0.818 8 L CB 1.749 43.807 42.059 -0.003 0.000 1.259 8 L HN 0.763 nan 8.230 nan 0.000 0.418 9 A N 2.287 125.179 122.820 0.119 0.000 2.257 9 A HA 0.640 4.960 4.320 0.001 0.000 0.290 9 A C 0.162 177.802 177.584 0.094 0.000 1.201 9 A CA -0.430 51.663 52.037 0.093 0.000 0.863 9 A CB 0.849 19.987 19.000 0.230 0.000 1.256 9 A HN 0.645 nan 8.150 nan 0.000 0.506 10 V N -1.579 118.382 119.914 0.078 0.000 2.872 10 V HA 0.316 4.436 4.120 0.001 0.000 0.307 10 V C -0.058 176.106 176.094 0.118 0.000 1.072 10 V CA 0.800 63.151 62.300 0.084 0.000 1.148 10 V CB 0.062 31.924 31.823 0.064 0.000 0.954 10 V HN 0.934 nan 8.190 nan 0.000 0.490 11 D N 2.201 122.675 120.400 0.124 0.000 3.041 11 D HA -0.211 4.429 4.640 0.001 0.000 0.220 11 D C 0.801 177.269 176.300 0.279 0.000 1.157 11 D CA 1.245 55.346 54.000 0.169 0.000 0.876 11 D CB -1.101 39.811 40.800 0.188 0.000 1.107 11 D HN 1.081 nan 8.370 nan 0.000 0.422 12 R N -3.115 117.529 120.500 0.239 0.000 3.875 12 R HA -0.213 4.127 4.340 0.001 0.000 0.321 12 R C 0.010 176.461 176.300 0.252 0.000 1.196 12 R CA 0.797 57.073 56.100 0.293 0.000 0.868 12 R CB -2.389 28.135 30.300 0.373 0.000 1.333 12 R HN 0.247 nan 8.270 nan 0.000 0.522 13 V N 2.897 122.883 119.914 0.120 0.000 2.655 13 V HA 0.235 4.355 4.120 0.001 0.000 0.300 13 V C 1.122 177.254 176.094 0.063 0.000 1.044 13 V CA 0.516 62.764 62.300 -0.088 0.000 1.095 13 V CB 0.825 32.608 31.823 -0.066 0.000 0.952 13 V HN 0.292 nan 8.190 nan 0.000 0.485 14 I N 1.534 122.131 120.570 0.045 0.000 3.108 14 I HA 0.902 5.073 4.170 0.001 0.000 0.312 14 I C 0.562 176.712 176.117 0.054 0.000 1.095 14 I CA -0.991 60.397 61.300 0.146 0.000 1.000 14 I CB 1.985 40.154 38.000 0.283 0.000 1.229 14 I HN 0.619 nan 8.210 nan 0.000 0.454 15 G N 1.230 110.058 108.800 0.047 0.000 2.636 15 G HA2 0.312 4.273 3.960 0.001 0.000 0.246 15 G HA3 0.312 4.273 3.960 0.001 0.000 0.246 15 G C -0.129 174.752 174.900 -0.032 0.000 1.216 15 G CA -0.456 44.619 45.100 -0.041 0.000 0.854 15 G HN 0.893 nan 8.290 nan 0.000 0.572 16 M N -0.739 118.812 119.600 -0.082 0.000 2.817 16 M HA 0.297 4.777 4.480 0.001 0.000 0.228 16 M C 1.728 177.904 176.300 -0.206 0.000 1.644 16 M CA 0.786 56.010 55.300 -0.127 0.000 1.177 16 M CB 0.560 33.092 32.600 -0.114 0.000 1.302 16 M HN 0.754 nan 8.290 nan 0.000 0.565 17 E N -0.456 119.655 120.200 -0.148 0.000 3.590 17 E HA 0.154 4.505 4.350 0.001 0.000 0.223 17 E C -0.320 176.247 176.600 -0.054 0.000 1.195 17 E CA -0.206 56.135 56.400 -0.098 0.000 1.670 17 E CB 0.436 30.090 29.700 -0.077 0.000 1.578 17 E HN 0.413 nan 8.360 nan 0.000 0.763 18 N N 1.113 119.768 118.700 -0.076 0.000 2.482 18 N HA 0.309 5.049 4.740 0.001 0.000 0.260 18 N C -0.467 174.966 175.510 -0.128 0.000 1.236 18 N CA -0.002 52.997 53.050 -0.085 0.000 0.938 18 N CB 1.077 39.515 38.487 -0.081 0.000 1.128 18 N HN 0.290 nan 8.380 nan 0.000 0.448 19 A N 2.128 124.863 122.820 -0.142 0.000 2.483 19 A HA 0.107 4.428 4.320 0.001 0.000 0.238 19 A C 0.387 177.790 177.584 -0.301 0.000 1.070 19 A CA -0.077 51.838 52.037 -0.203 0.000 0.770 19 A CB 0.169 19.062 19.000 -0.178 0.000 1.008 19 A HN 0.541 nan 8.150 nan 0.000 0.497 20 M N 2.854 122.156 119.600 -0.496 0.000 2.238 20 M HA 0.200 4.680 4.480 0.001 0.000 0.347 20 M C -1.919 173.933 176.300 -0.748 0.000 1.173 20 M CA -2.176 52.634 55.300 -0.817 0.000 1.147 20 M CB -0.021 31.659 32.600 -1.533 0.000 1.547 20 M HN 0.405 nan 8.290 nan 0.000 0.455 21 P HA 0.193 nan 4.420 nan 0.000 0.230 21 P C -1.490 175.857 177.300 0.078 0.000 1.791 21 P CA 0.106 63.103 63.100 -0.172 0.000 1.020 21 P CB -0.782 30.886 31.700 -0.053 0.000 1.977 22 W N 0.172 121.500 121.300 0.047 0.000 2.989 22 W HA 0.581 5.241 4.660 0.001 0.000 0.344 22 W C -2.160 174.392 176.519 0.054 0.000 1.233 22 W CA -1.362 56.051 57.345 0.114 0.000 1.187 22 W CB 0.097 29.562 29.460 0.008 0.000 1.443 22 W HN -0.049 nan 8.180 nan 0.000 0.573 23 N N 1.309 120.277 118.700 0.447 0.000 2.594 23 N HA 0.495 5.236 4.740 0.001 0.000 0.280 23 N C -2.042 173.558 175.510 0.150 0.000 1.156 23 N CA -0.422 52.773 53.050 0.242 0.000 0.831 23 N CB 0.868 39.430 38.487 0.124 0.000 1.379 23 N HN 0.631 nan 8.380 nan 0.000 0.536 24 L N 5.109 126.392 121.223 0.100 0.000 2.488 24 L HA 0.460 4.801 4.340 0.001 0.000 0.250 24 L C -1.507 175.303 176.870 -0.099 0.000 1.280 24 L CA -1.451 53.322 54.840 -0.111 0.000 0.929 24 L CB 1.740 43.599 42.059 -0.333 0.000 1.200 24 L HN 0.363 nan 8.230 nan 0.000 0.495 25 P HA -0.195 nan 4.420 nan 0.000 0.218 25 P C 1.451 178.728 177.300 -0.038 0.000 1.148 25 P CA 1.227 64.311 63.100 -0.026 0.000 0.822 25 P CB 0.456 32.150 31.700 -0.009 0.000 0.784 26 A N 0.098 122.850 122.820 -0.113 0.000 2.019 26 A HA -0.208 4.112 4.320 0.001 0.000 0.219 26 A C 2.149 179.757 177.584 0.040 0.000 1.164 26 A CA 2.064 54.067 52.037 -0.056 0.000 0.644 26 A CB -1.502 17.421 19.000 -0.130 0.000 0.805 26 A HN 0.184 nan 8.150 nan 0.000 0.449 27 D N -0.252 120.087 120.400 -0.101 0.000 2.123 27 D HA -0.066 4.574 4.640 0.001 0.000 0.200 27 D C 1.812 178.251 176.300 0.232 0.000 0.976 27 D CA 0.930 55.000 54.000 0.117 0.000 0.831 27 D CB -0.170 40.578 40.800 -0.087 0.000 0.974 27 D HN 0.400 nan 8.370 nan 0.000 0.469 28 L N 0.067 121.363 121.223 0.121 0.000 2.131 28 L HA -0.060 4.280 4.340 0.001 0.000 0.210 28 L C 2.555 179.536 176.870 0.184 0.000 1.092 28 L CA 1.010 55.931 54.840 0.135 0.000 0.759 28 L CB -0.559 41.523 42.059 0.037 0.000 0.903 28 L HN 0.094 nan 8.230 nan 0.000 0.435 29 A N -0.101 122.799 122.820 0.133 0.000 1.930 29 A HA -0.249 4.072 4.320 0.001 0.000 0.217 29 A C 2.164 179.810 177.584 0.105 0.000 1.175 29 A CA 1.262 53.359 52.037 0.100 0.000 0.627 29 A CB -0.890 18.156 19.000 0.076 0.000 0.815 29 A HN 0.712 nan 8.150 nan 0.000 0.443 30 W N -0.224 121.025 121.300 -0.084 0.000 2.381 30 W HA -0.216 4.444 4.660 0.001 0.000 0.301 30 W C 1.795 178.226 176.519 -0.146 0.000 1.205 30 W CA 1.621 58.819 57.345 -0.244 0.000 1.285 30 W CB -0.574 28.552 29.460 -0.557 0.000 1.133 30 W HN 0.388 nan 8.180 nan 0.000 0.521 31 F N 2.288 122.213 119.950 -0.042 0.000 2.102 31 F HA -0.190 4.337 4.527 0.001 0.000 0.298 31 F C 2.699 178.361 175.800 -0.231 0.000 1.105 31 F CA 3.011 60.914 58.000 -0.161 0.000 1.239 31 F CB -0.714 38.290 39.000 0.007 0.000 0.991 31 F HN -0.208 nan 8.300 nan 0.000 0.474 32 K N 0.621 121.074 120.400 0.088 0.000 2.026 32 K HA -0.251 4.070 4.320 0.001 0.000 0.208 32 K C 2.462 178.926 176.600 -0.226 0.000 1.048 32 K CA 1.722 57.988 56.287 -0.035 0.000 0.929 32 K CB -0.384 32.154 32.500 0.062 0.000 0.713 32 K HN 0.361 nan 8.250 nan 0.000 0.439 33 R N 0.183 120.545 120.500 -0.230 0.000 2.152 33 R HA -0.091 4.249 4.340 0.001 0.000 0.232 33 R C 1.203 177.256 176.300 -0.413 0.000 1.117 33 R CA 1.755 57.693 56.100 -0.270 0.000 0.981 33 R CB -0.215 29.962 30.300 -0.205 0.000 0.870 33 R HN 0.222 nan 8.270 nan 0.000 0.451 34 N N -0.106 118.214 118.700 -0.634 0.000 2.422 34 N HA -0.041 4.699 4.740 0.001 0.000 0.181 34 N C 0.842 175.915 175.510 -0.728 0.000 1.080 34 N CA 1.466 54.041 53.050 -0.791 0.000 0.893 34 N CB 0.783 38.531 38.487 -1.233 0.000 0.973 34 N HN 0.507 nan 8.380 nan 0.000 0.456 35 T N -2.564 111.588 114.554 -0.671 0.000 2.985 35 T HA 0.193 4.544 4.350 0.001 0.000 0.254 35 T C 0.687 175.179 174.700 -0.347 0.000 1.021 35 T CA -0.378 61.377 62.100 -0.576 0.000 0.957 35 T CB 0.119 68.511 68.868 -0.795 0.000 1.047 35 T HN -0.146 nan 8.240 nan 0.000 0.511 36 L N 3.347 124.399 121.223 -0.286 0.000 2.578 36 L HA 0.173 4.514 4.340 0.001 0.000 0.279 36 L C 0.060 176.838 176.870 -0.152 0.000 1.227 36 L CA 1.223 55.957 54.840 -0.177 0.000 0.900 36 L CB -0.549 41.423 42.059 -0.145 0.000 1.144 36 L HN 0.320 nan 8.230 nan 0.000 0.496 37 D N 1.943 122.275 120.400 -0.112 0.000 3.068 37 D HA -0.193 4.447 4.640 0.001 0.000 0.218 37 D C -0.231 176.008 176.300 -0.102 0.000 1.145 37 D CA 0.958 54.902 54.000 -0.093 0.000 0.896 37 D CB -0.722 40.026 40.800 -0.086 0.000 1.105 37 D HN 0.613 nan 8.370 nan 0.000 0.423 38 K N -0.306 120.021 120.400 -0.122 0.000 2.482 38 K HA 0.522 4.842 4.320 0.001 0.000 0.257 38 K C -2.685 173.846 176.600 -0.114 0.000 0.969 38 K CA -1.670 54.544 56.287 -0.123 0.000 0.842 38 K CB 2.895 35.295 32.500 -0.167 0.000 1.359 38 K HN -0.225 nan 8.250 nan 0.000 0.441 39 P HA 0.107 nan 4.420 nan 0.000 0.278 39 P C -0.943 176.287 177.300 -0.117 0.000 1.238 39 P CA -0.536 62.506 63.100 -0.096 0.000 0.794 39 P CB 0.837 32.488 31.700 -0.081 0.000 0.955 40 V N 0.791 120.640 119.914 -0.109 0.000 2.604 40 V HA 0.601 4.722 4.120 0.001 0.000 0.305 40 V C -0.300 175.723 176.094 -0.118 0.000 1.043 40 V CA -0.862 61.374 62.300 -0.107 0.000 0.888 40 V CB 1.778 33.569 31.823 -0.053 0.000 0.995 40 V HN 0.306 nan 8.190 nan 0.000 0.429 41 I N 6.209 126.687 120.570 -0.153 0.000 2.378 41 I HA 0.676 4.847 4.170 0.001 0.000 0.291 41 I C 0.012 176.046 176.117 -0.138 0.000 0.992 41 I CA -0.444 60.749 61.300 -0.178 0.000 1.154 41 I CB 1.740 39.551 38.000 -0.314 0.000 1.315 41 I HN 0.893 nan 8.210 nan 0.000 0.448 42 M N 4.458 123.999 119.600 -0.098 0.000 2.618 42 M HA 0.794 5.275 4.480 0.001 0.000 0.281 42 M C -0.584 175.695 176.300 -0.033 0.000 1.267 42 M CA -0.641 54.625 55.300 -0.056 0.000 0.845 42 M CB 2.076 34.679 32.600 0.005 0.000 1.732 42 M HN 0.459 nan 8.290 nan 0.000 0.461 43 G N 0.537 109.340 108.800 0.005 0.000 2.535 43 G HA2 0.426 4.387 3.960 0.001 0.000 0.303 43 G HA3 0.426 4.387 3.960 0.001 0.000 0.303 43 G C 0.108 175.055 174.900 0.079 0.000 1.237 43 G CA -0.605 44.523 45.100 0.048 0.000 0.986 43 G HN 0.999 nan 8.290 nan 0.000 0.494 44 R N -1.270 119.269 120.500 0.065 0.000 2.120 44 R HA -0.064 4.277 4.340 0.001 0.000 0.234 44 R C 2.061 178.400 176.300 0.065 0.000 1.123 44 R CA 1.844 57.995 56.100 0.086 0.000 0.975 44 R CB -0.478 29.841 30.300 0.031 0.000 0.866 44 R HN 0.763 nan 8.270 nan 0.000 0.446 45 H N -1.478 117.668 119.070 0.127 0.000 2.428 45 H HA 0.045 4.601 4.556 0.001 0.000 0.296 45 H C 1.745 177.111 175.328 0.063 0.000 1.062 45 H CA 1.803 57.900 56.048 0.083 0.000 1.350 45 H CB 0.109 29.897 29.762 0.043 0.000 1.403 45 H HN 0.163 nan 8.280 nan 0.000 0.533 46 T N 0.767 115.432 114.554 0.186 0.000 2.746 46 T HA -0.219 4.131 4.350 0.001 0.000 0.267 46 T C 1.778 176.548 174.700 0.117 0.000 1.039 46 T CA 1.210 63.375 62.100 0.107 0.000 1.142 46 T CB -0.385 68.526 68.868 0.072 0.000 0.866 46 T HN 0.579 nan 8.240 nan 0.000 0.444 47 W N 2.395 123.673 121.300 -0.037 0.000 2.318 47 W HA -0.191 4.470 4.660 0.001 0.000 0.313 47 W C 1.762 178.267 176.519 -0.023 0.000 1.221 47 W CA 1.282 58.593 57.345 -0.058 0.000 1.266 47 W CB -0.060 29.350 29.460 -0.084 0.000 1.150 47 W HN 0.277 nan 8.180 nan 0.000 0.496 48 E N 0.395 120.515 120.200 -0.133 0.000 2.110 48 E HA -0.158 4.193 4.350 0.001 0.000 0.193 48 E C 2.223 178.693 176.600 -0.216 0.000 0.988 48 E CA 1.604 57.854 56.400 -0.250 0.000 0.804 48 E CB -0.720 28.955 29.700 -0.041 0.000 0.745 48 E HN 0.235 nan 8.360 nan 0.000 0.458 49 S N 1.053 116.682 115.700 -0.118 0.000 2.368 49 S HA -0.042 4.428 4.470 0.001 0.000 0.224 49 S C 2.159 176.660 174.600 -0.165 0.000 1.029 49 S CA 0.613 58.745 58.200 -0.114 0.000 0.988 49 S CB -0.143 63.013 63.200 -0.074 0.000 0.838 49 S HN 0.195 nan 8.310 nan 0.000 0.462 50 I N 0.740 121.198 120.570 -0.187 0.000 2.315 50 I HA -0.077 4.094 4.170 0.001 0.000 0.248 50 I C 2.203 178.154 176.117 -0.276 0.000 1.117 50 I CA 1.025 62.204 61.300 -0.202 0.000 1.404 50 I CB -0.636 37.278 38.000 -0.144 0.000 1.071 50 I HN 0.513 nan 8.210 nan 0.000 0.419 51 G N 1.341 109.876 108.800 -0.441 0.000 2.199 51 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 51 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 51 G C 0.289 174.902 174.900 -0.478 0.000 0.982 51 G CA 0.590 45.423 45.100 -0.443 0.000 0.632 51 G HN 0.544 nan 8.290 nan 0.000 0.529 52 R N -1.811 118.401 120.500 -0.481 0.000 2.774 52 R HA 0.630 4.971 4.340 0.001 0.000 0.279 52 R C -3.486 172.765 176.300 -0.083 0.000 1.022 52 R CA -1.607 54.335 56.100 -0.263 0.000 0.855 52 R CB -0.577 29.660 30.300 -0.106 0.000 1.279 52 R HN 0.068 nan 8.270 nan 0.000 0.485 53 P HA 0.192 nan 4.420 nan 0.000 0.271 53 P C -0.593 176.772 177.300 0.108 0.000 1.216 53 P CA -0.271 62.968 63.100 0.230 0.000 0.776 53 P CB 0.426 32.236 31.700 0.184 0.000 0.881 54 L N 5.615 126.904 121.223 0.110 0.000 2.360 54 L HA 0.267 4.607 4.340 0.001 0.000 0.276 54 L C -1.747 175.153 176.870 0.049 0.000 1.121 54 L CA -1.781 53.106 54.840 0.079 0.000 0.845 54 L CB -0.002 42.130 42.059 0.123 0.000 1.143 54 L HN 0.254 nan 8.230 nan 0.000 0.452 55 P HA 0.115 nan 4.420 nan 0.000 0.274 55 P C 0.738 178.039 177.300 0.001 0.000 1.231 55 P CA 0.067 63.177 63.100 0.016 0.000 0.790 55 P CB 1.005 32.712 31.700 0.010 0.000 0.951 56 G N 0.741 109.535 108.800 -0.010 0.000 2.155 56 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 56 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 56 G C 0.130 175.006 174.900 -0.040 0.000 0.983 56 G CA 0.121 45.205 45.100 -0.027 0.000 0.676 56 G HN 0.670 nan 8.290 nan 0.000 0.528 57 R N -0.781 119.700 120.500 -0.032 0.000 2.771 57 R HA 0.555 4.896 4.340 0.001 0.000 0.274 57 R C -0.247 176.026 176.300 -0.045 0.000 0.987 57 R CA -0.927 55.144 56.100 -0.049 0.000 0.908 57 R CB 1.488 31.759 30.300 -0.048 0.000 1.213 57 R HN 0.129 nan 8.270 nan 0.000 0.468 58 K N 2.087 122.451 120.400 -0.060 0.000 2.285 58 K HA 0.179 4.500 4.320 0.001 0.000 0.286 58 K C -0.815 175.736 176.600 -0.082 0.000 1.072 58 K CA -0.171 56.077 56.287 -0.065 0.000 0.913 58 K CB 0.487 32.948 32.500 -0.065 0.000 1.067 58 K HN 0.525 nan 8.250 nan 0.000 0.479 59 N N 6.145 124.786 118.700 -0.098 0.000 2.420 59 N HA 0.190 4.930 4.740 0.001 0.000 0.249 59 N C -0.677 174.681 175.510 -0.253 0.000 1.033 59 N CA -0.183 52.781 53.050 -0.143 0.000 0.944 59 N CB 0.965 39.377 38.487 -0.125 0.000 1.113 59 N HN 0.421 nan 8.380 nan 0.000 0.502 60 I N 3.564 123.991 120.570 -0.238 0.000 2.378 60 I HA 0.339 4.510 4.170 0.001 0.000 0.291 60 I C -0.603 175.312 176.117 -0.337 0.000 0.992 60 I CA -0.882 60.254 61.300 -0.273 0.000 1.154 60 I CB 1.488 39.394 38.000 -0.157 0.000 1.315 60 I HN 0.213 nan 8.210 nan 0.000 0.448 61 I N 7.188 127.454 120.570 -0.506 0.000 2.378 61 I HA 0.353 4.524 4.170 0.001 0.000 0.291 61 I C -0.203 175.802 176.117 -0.186 0.000 0.992 61 I CA -0.982 60.015 61.300 -0.506 0.000 1.154 61 I CB 1.400 38.697 38.000 -1.171 0.000 1.315 61 I HN 0.433 nan 8.210 nan 0.000 0.448 62 L N 5.477 126.668 121.223 -0.054 0.000 2.265 62 L HA 0.611 4.951 4.340 0.001 0.000 0.289 62 L C -0.076 176.842 176.870 0.080 0.000 1.033 62 L CA 0.164 55.034 54.840 0.051 0.000 0.814 62 L CB 0.938 43.057 42.059 0.101 0.000 1.203 62 L HN 0.806 nan 8.230 nan 0.000 0.423 63 S N 1.051 116.818 115.700 0.112 0.000 2.587 63 S HA 0.313 4.783 4.470 0.001 0.000 0.269 63 S C 0.403 175.049 174.600 0.078 0.000 1.154 63 S CA 0.005 58.269 58.200 0.107 0.000 0.824 63 S CB 1.742 65.043 63.200 0.168 0.000 1.118 63 S HN 0.641 nan 8.310 nan 0.000 0.462 64 S N 1.128 116.856 115.700 0.047 0.000 2.517 64 S HA 0.259 4.729 4.470 0.001 0.000 0.214 64 S C 0.363 174.960 174.600 -0.004 0.000 0.991 64 S CA -0.272 57.941 58.200 0.022 0.000 0.906 64 S CB -0.111 63.100 63.200 0.019 0.000 0.789 64 S HN 0.637 nan 8.310 nan 0.000 0.513 65 Q N 1.645 121.436 119.800 -0.015 0.000 2.212 65 Q HA 0.518 4.859 4.340 0.001 0.000 0.238 65 Q C -2.055 173.852 176.000 -0.154 0.000 0.955 65 Q CA -1.633 54.130 55.803 -0.067 0.000 0.906 65 Q CB -0.662 28.040 28.738 -0.060 0.000 1.215 65 Q HN 0.246 nan 8.270 nan 0.000 0.478 66 P HA 0.211 nan 4.420 nan 0.000 0.265 66 P C 0.154 177.071 177.300 -0.638 0.000 1.193 66 P CA 0.418 63.327 63.100 -0.318 0.000 0.765 66 P CB 0.242 nan 31.700 nan 0.000 0.823 67 G N 1.652 109.833 108.800 -1.032 0.000 2.355 67 G HA2 0.498 4.458 3.960 0.001 0.000 0.276 67 G HA3 0.498 4.458 3.960 0.001 0.000 0.276 67 G C 1.003 175.013 174.900 -1.482 0.000 1.198 67 G CA 0.909 44.521 45.100 -2.480 0.000 0.876 67 G HN 0.866 nan 8.290 nan 0.000 0.478 68 T N 1.829 115.754 114.554 -1.049 0.000 2.456 68 T HA -0.073 4.278 4.350 0.001 0.000 0.235 68 T C 1.079 175.751 174.700 -0.047 0.000 1.299 68 T CA 1.331 63.261 62.100 -0.283 0.000 1.429 68 T CB -0.559 68.331 68.868 0.036 0.000 0.916 68 T HN 0.559 nan 8.240 nan 0.000 0.387 69 D N 2.011 122.590 120.400 0.299 0.000 2.648 69 D HA -0.019 4.622 4.640 0.001 0.000 0.229 69 D C 0.388 176.901 176.300 0.355 0.000 1.119 69 D CA 0.624 54.844 54.000 0.367 0.000 0.850 69 D CB 0.549 41.663 40.800 0.524 0.000 1.169 69 D HN 0.645 nan 8.370 nan 0.000 0.489 70 D N 1.787 122.308 120.400 0.201 0.000 2.340 70 D HA -0.051 4.590 4.640 0.001 0.000 0.220 70 D C 1.187 177.550 176.300 0.106 0.000 1.039 70 D CA 0.312 54.403 54.000 0.152 0.000 0.866 70 D CB -0.000 40.853 40.800 0.090 0.000 0.913 70 D HN 0.361 nan 8.370 nan 0.000 0.523 71 R N 0.386 120.948 120.500 0.103 0.000 2.299 71 R HA 0.172 4.512 4.340 0.001 0.000 0.197 71 R C 0.554 176.837 176.300 -0.027 0.000 0.971 71 R CA 0.374 56.505 56.100 0.053 0.000 1.030 71 R CB 0.010 30.362 30.300 0.086 0.000 0.932 71 R HN 0.286 nan 8.270 nan 0.000 0.477 72 V N -2.998 116.839 119.914 -0.128 0.000 3.103 72 V HA 0.545 4.666 4.120 0.001 0.000 0.318 72 V C -0.207 175.658 176.094 -0.381 0.000 1.114 72 V CA -0.930 61.148 62.300 -0.371 0.000 1.020 72 V CB 2.119 33.465 31.823 -0.796 0.000 1.085 72 V HN -0.167 nan 8.190 nan 0.000 0.446 73 T N 1.842 116.145 114.554 -0.418 0.000 2.794 73 T HA 0.532 4.883 4.350 0.001 0.000 0.280 73 T C -1.226 173.240 174.700 -0.390 0.000 0.987 73 T CA 0.238 62.189 62.100 -0.248 0.000 0.993 73 T CB 0.733 69.512 68.868 -0.149 0.000 0.939 73 T HN 0.706 nan 8.240 nan 0.000 0.449 74 W N 3.612 124.828 121.300 -0.141 0.000 2.376 74 W HA 0.585 5.246 4.660 0.001 0.000 0.312 74 W C -0.112 176.357 176.519 -0.085 0.000 1.060 74 W CA -0.821 56.440 57.345 -0.140 0.000 1.221 74 W CB 0.961 30.334 29.460 -0.145 0.000 1.281 74 W HN 0.510 nan 8.180 nan 0.000 0.456 75 V N -0.092 119.901 119.914 0.132 0.000 2.960 75 V HA 0.911 5.031 4.120 0.001 0.000 0.315 75 V C 0.132 176.281 176.094 0.091 0.000 1.087 75 V CA -0.744 61.608 62.300 0.085 0.000 0.982 75 V CB 1.314 33.168 31.823 0.052 0.000 1.039 75 V HN 0.544 nan 8.190 nan 0.000 0.437 76 K N 0.691 121.130 120.400 0.065 0.000 2.360 76 K HA 0.645 4.966 4.320 0.001 0.000 0.196 76 K C 0.846 177.472 176.600 0.043 0.000 1.049 76 K CA 0.731 57.050 56.287 0.052 0.000 1.049 76 K CB 0.043 32.564 32.500 0.035 0.000 0.881 76 K HN 1.593 nan 8.250 nan 0.000 0.542 77 S N -1.740 113.986 115.700 0.044 0.000 2.618 77 S HA 0.454 4.924 4.470 0.001 0.000 0.277 77 S C 0.972 175.597 174.600 0.043 0.000 1.138 77 S CA 0.073 58.291 58.200 0.029 0.000 0.844 77 S CB 1.635 64.843 63.200 0.013 0.000 1.127 77 S HN 0.066 nan 8.310 nan 0.000 0.474 78 V N 1.596 121.505 119.914 -0.008 0.000 2.287 78 V HA -0.161 3.959 4.120 0.001 0.000 0.248 78 V C 2.183 178.297 176.094 0.033 0.000 1.053 78 V CA 2.427 64.701 62.300 -0.043 0.000 1.027 78 V CB -0.798 30.835 31.823 -0.317 0.000 0.646 78 V HN 0.915 nan 8.190 nan 0.000 0.447 79 D N -0.512 119.889 120.400 0.001 0.000 2.144 79 D HA -0.160 4.480 4.640 0.001 0.000 0.200 79 D C 2.199 178.528 176.300 0.047 0.000 0.978 79 D CA 1.238 55.253 54.000 0.025 0.000 0.833 79 D CB -0.039 40.765 40.800 0.007 0.000 0.961 79 D HN 0.575 nan 8.370 nan 0.000 0.470 80 E N 0.652 120.878 120.200 0.044 0.000 2.106 80 E HA -0.092 4.258 4.350 0.001 0.000 0.192 80 E C 2.118 178.753 176.600 0.058 0.000 0.984 80 E CA 0.747 57.174 56.400 0.044 0.000 0.806 80 E CB 0.044 29.768 29.700 0.040 0.000 0.750 80 E HN 0.157 nan 8.360 nan 0.000 0.458 81 A N 1.201 124.077 122.820 0.093 0.000 1.877 81 A HA -0.196 4.125 4.320 0.001 0.000 0.216 81 A C 2.169 179.814 177.584 0.101 0.000 1.186 81 A CA 1.192 53.293 52.037 0.105 0.000 0.620 81 A CB -0.648 18.484 19.000 0.220 0.000 0.822 81 A HN 0.152 nan 8.150 nan 0.000 0.443 82 I N -0.145 120.517 120.570 0.153 0.000 2.163 82 I HA -0.312 3.858 4.170 0.001 0.000 0.243 82 I C 2.957 179.112 176.117 0.063 0.000 1.085 82 I CA 1.175 62.550 61.300 0.124 0.000 1.347 82 I CB -0.423 37.668 38.000 0.152 0.000 1.044 82 I HN 0.365 nan 8.210 nan 0.000 0.408 83 A N 0.768 123.619 122.820 0.052 0.000 1.972 83 A HA -0.139 4.181 4.320 0.001 0.000 0.219 83 A C 2.498 180.092 177.584 0.018 0.000 1.169 83 A CA 1.748 53.804 52.037 0.031 0.000 0.635 83 A CB -0.733 18.283 19.000 0.027 0.000 0.810 83 A HN 0.453 nan 8.150 nan 0.000 0.446 84 A N -1.508 121.321 122.820 0.015 0.000 2.121 84 A HA -0.094 4.227 4.320 0.001 0.000 0.218 84 A C 2.097 179.673 177.584 -0.014 0.000 1.154 84 A CA 1.455 53.491 52.037 -0.002 0.000 0.679 84 A CB -1.006 17.988 19.000 -0.010 0.000 0.795 84 A HN 0.586 nan 8.150 nan 0.000 0.458 85 C N -1.801 117.495 119.300 -0.008 0.000 2.464 85 C HA 0.414 4.875 4.460 0.001 0.000 0.278 85 C C 1.885 176.867 174.990 -0.013 0.000 1.375 85 C CA 0.374 59.381 59.018 -0.018 0.000 1.761 85 C CB -1.508 26.224 27.740 -0.013 0.000 1.944 85 C HN 1.049 nan 8.230 nan 0.000 0.509 86 G N 0.367 109.166 108.800 -0.003 0.000 2.645 86 G HA2 -0.199 3.762 3.960 0.001 0.000 0.239 86 G HA3 -0.199 3.762 3.960 0.001 0.000 0.239 86 G C -0.722 174.177 174.900 -0.002 0.000 1.331 86 G CA -0.089 45.009 45.100 -0.003 0.000 0.890 86 G HN 0.353 nan 8.290 nan 0.000 0.572 87 D N 1.279 121.677 120.400 -0.004 0.000 2.441 87 D HA 0.444 5.085 4.640 0.001 0.000 0.221 87 D C 0.650 176.945 176.300 -0.009 0.000 1.156 87 D CA 0.708 54.706 54.000 -0.003 0.000 0.896 87 D CB 0.622 41.421 40.800 -0.001 0.000 1.028 87 D HN 0.926 nan 8.370 nan 0.000 0.509 88 V N 1.464 121.372 119.914 -0.009 0.000 3.102 88 V HA 0.531 4.652 4.120 0.001 0.000 0.312 88 V C -1.926 174.160 176.094 -0.012 0.000 1.135 88 V CA -1.473 60.817 62.300 -0.017 0.000 1.022 88 V CB 1.500 33.306 31.823 -0.028 0.000 1.056 88 V HN 0.068 nan 8.190 nan 0.000 0.436 89 P HA 0.141 nan 4.420 nan 0.000 0.220 89 P C 0.080 177.377 177.300 -0.006 0.000 1.152 89 P CA 0.980 64.074 63.100 -0.011 0.000 0.812 89 P CB 0.390 32.080 31.700 -0.017 0.000 0.792 90 E N -0.525 119.663 120.200 -0.019 0.000 2.291 90 E HA 0.406 4.757 4.350 0.001 0.000 0.276 90 E C -1.225 175.353 176.600 -0.037 0.000 0.896 90 E CA -0.569 55.824 56.400 -0.012 0.000 0.774 90 E CB 1.470 31.161 29.700 -0.015 0.000 1.227 90 E HN -0.125 nan 8.360 nan 0.000 0.413 91 I N 4.212 124.766 120.570 -0.026 0.000 2.359 91 I HA 0.310 4.480 4.170 0.001 0.000 0.294 91 I C -0.203 175.863 176.117 -0.084 0.000 0.987 91 I CA -0.823 60.440 61.300 -0.061 0.000 1.225 91 I CB 1.237 39.210 38.000 -0.045 0.000 1.366 91 I HN 0.417 nan 8.210 nan 0.000 0.466 92 M N 6.443 125.964 119.600 -0.132 0.000 2.180 92 M HA 0.343 4.824 4.480 0.001 0.000 0.350 92 M C -0.612 175.602 176.300 -0.143 0.000 1.125 92 M CA -0.755 54.459 55.300 -0.145 0.000 1.031 92 M CB 1.447 33.906 32.600 -0.235 0.000 1.623 92 M HN 0.153 nan 8.290 nan 0.000 0.451 93 V N 5.884 125.744 119.914 -0.090 0.000 2.364 93 V HA 0.277 4.398 4.120 0.001 0.000 0.272 93 V C 1.173 177.320 176.094 0.089 0.000 1.036 93 V CA -0.245 61.980 62.300 -0.124 0.000 0.880 93 V CB 0.912 32.591 31.823 -0.239 0.000 0.991 93 V HN 0.864 nan 8.190 nan 0.000 0.460 94 I N 2.399 122.991 120.570 0.036 0.000 3.928 94 I HA 0.702 4.873 4.170 0.001 0.000 0.335 94 I C 0.784 176.888 176.117 -0.021 0.000 1.325 94 I CA 0.285 61.686 61.300 0.168 0.000 1.107 94 I CB -0.121 38.043 38.000 0.273 0.000 1.014 94 I HN 0.741 nan 8.210 nan 0.000 0.400 95 G N 0.674 109.191 108.800 -0.473 0.000 2.631 95 G HA2 0.021 3.982 3.960 0.001 0.000 0.504 95 G HA3 0.021 3.982 3.960 0.001 0.000 0.504 95 G C -0.018 174.675 174.900 -0.345 0.000 1.306 95 G CA -0.599 43.910 45.100 -0.985 0.000 0.897 95 G HN 0.631 nan 8.290 nan 0.000 0.520 96 G N -0.941 107.722 108.800 -0.228 0.000 2.546 96 G HA2 0.589 4.550 3.960 0.001 0.000 0.239 96 G HA3 0.589 4.550 3.960 0.001 0.000 0.239 96 G C 1.721 176.459 174.900 -0.270 0.000 1.476 96 G CA 1.108 46.054 45.100 -0.257 0.000 1.064 96 G HN 1.988 nan 8.290 nan 0.000 0.561 97 G N -0.023 108.806 108.800 0.049 0.000 2.631 97 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 97 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 97 G C 1.865 176.836 174.900 0.118 0.000 1.214 97 G CA 1.174 46.381 45.100 0.180 0.000 0.785 97 G HN 0.434 nan 8.290 nan 0.000 0.596 98 R N -0.025 120.522 120.500 0.078 0.000 2.105 98 R HA -0.035 4.305 4.340 0.001 0.000 0.239 98 R C 2.720 179.075 176.300 0.091 0.000 1.135 98 R CA 1.143 57.291 56.100 0.079 0.000 0.967 98 R CB -1.114 29.232 30.300 0.076 0.000 0.861 98 R HN 0.387 nan 8.270 nan 0.000 0.442 99 V N 0.462 120.415 119.914 0.065 0.000 2.343 99 V HA -0.248 3.873 4.120 0.001 0.000 0.247 99 V C 2.050 178.287 176.094 0.237 0.000 1.051 99 V CA 1.592 63.973 62.300 0.136 0.000 1.036 99 V CB -0.662 31.173 31.823 0.020 0.000 0.654 99 V HN 0.146 nan 8.190 nan 0.000 0.451 100 Y N 0.931 121.331 120.300 0.166 0.000 2.224 100 Y HA -0.188 4.363 4.550 0.001 0.000 0.289 100 Y C 2.527 178.459 175.900 0.054 0.000 1.146 100 Y CA 1.273 59.441 58.100 0.114 0.000 1.182 100 Y CB -0.736 37.700 38.460 -0.041 0.000 0.983 100 Y HN 0.379 nan 8.280 nan 0.000 0.524 101 E N -0.206 120.096 120.200 0.170 0.000 2.085 101 E HA -0.277 4.073 4.350 0.001 0.000 0.194 101 E C 2.090 178.738 176.600 0.079 0.000 0.994 101 E CA 1.569 58.018 56.400 0.081 0.000 0.801 101 E CB -0.249 29.485 29.700 0.056 0.000 0.743 101 E HN 0.582 nan 8.360 nan 0.000 0.453 102 Q N -0.662 119.182 119.800 0.074 0.000 2.167 102 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 102 Q C 1.470 177.379 176.000 -0.153 0.000 0.970 102 Q CA 1.121 56.884 55.803 -0.067 0.000 0.855 102 Q CB 0.054 28.703 28.738 -0.148 0.000 0.911 102 Q HN 0.254 nan 8.270 nan 0.000 0.438 103 F N -1.022 118.987 119.950 0.097 0.000 2.714 103 F HA 0.042 4.570 4.527 0.001 0.000 0.294 103 F C 1.593 177.477 175.800 0.139 0.000 1.120 103 F CA -0.219 57.849 58.000 0.114 0.000 1.398 103 F CB 0.128 39.208 39.000 0.134 0.000 1.120 103 F HN 0.040 nan 8.300 nan 0.000 0.589 104 L N 2.046 123.443 121.223 0.291 0.000 1.997 104 L HA -0.179 4.162 4.340 0.001 0.000 0.216 104 L C -0.663 176.370 176.870 0.271 0.000 1.074 104 L CA 2.425 57.421 54.840 0.261 0.000 0.763 104 L CB -1.742 40.410 42.059 0.156 0.000 0.890 104 L HN -0.067 nan 8.230 nan 0.000 0.434 105 P HA -0.172 nan 4.420 nan 0.000 0.219 105 P C 0.973 178.357 177.300 0.141 0.000 1.146 105 P CA 1.653 64.842 63.100 0.149 0.000 0.808 105 P CB -0.089 31.661 31.700 0.082 0.000 0.779 106 K N -1.165 119.334 120.400 0.164 0.000 2.393 106 K HA 0.284 4.605 4.320 0.001 0.000 0.193 106 K C 0.880 177.605 176.600 0.207 0.000 1.026 106 K CA -0.166 56.217 56.287 0.160 0.000 1.064 106 K CB 0.193 32.796 32.500 0.171 0.000 0.833 106 K HN 0.044 nan 8.250 nan 0.000 0.521 107 A N 1.933 124.922 122.820 0.283 0.000 2.354 107 A HA 0.058 4.378 4.320 0.001 0.000 0.269 107 A C 0.768 178.549 177.584 0.329 0.000 1.109 107 A CA -0.379 51.855 52.037 0.329 0.000 0.800 107 A CB 0.322 19.575 19.000 0.423 0.000 1.045 107 A HN 0.328 nan 8.150 nan 0.000 0.489 108 Q N 0.549 120.506 119.800 0.262 0.000 2.246 108 Q HA 0.320 4.660 4.340 0.001 0.000 0.222 108 Q C 0.069 176.261 176.000 0.320 0.000 0.851 108 Q CA 0.179 56.087 55.803 0.175 0.000 0.945 108 Q CB 0.340 29.110 28.738 0.053 0.000 1.122 108 Q HN 0.578 nan 8.270 nan 0.000 0.508 109 K N 0.986 121.600 120.400 0.356 0.000 2.502 109 K HA 0.587 4.908 4.320 0.001 0.000 0.257 109 K C -1.922 174.740 176.600 0.104 0.000 0.938 109 K CA -0.557 55.857 56.287 0.213 0.000 0.819 109 K CB 1.984 34.497 32.500 0.021 0.000 1.333 109 K HN 0.073 nan 8.250 nan 0.000 0.434 110 L N 4.038 125.198 121.223 -0.104 0.000 2.409 110 L HA 0.473 4.814 4.340 0.001 0.000 0.272 110 L C -1.429 175.329 176.870 -0.187 0.000 0.980 110 L CA -0.918 53.809 54.840 -0.189 0.000 0.826 110 L CB 1.455 43.212 42.059 -0.503 0.000 1.268 110 L HN 0.605 nan 8.230 nan 0.000 0.407 111 Y N 4.147 124.431 120.300 -0.027 0.000 2.356 111 Y HA 0.607 5.157 4.550 0.001 0.000 0.334 111 Y C -0.192 175.767 175.900 0.099 0.000 0.958 111 Y CA -0.450 57.736 58.100 0.142 0.000 1.196 111 Y CB 1.298 39.812 38.460 0.090 0.000 1.137 111 Y HN 0.334 nan 8.280 nan 0.000 0.485 112 L N 2.882 124.217 121.223 0.188 0.000 2.354 112 L HA 0.679 5.020 4.340 0.001 0.000 0.269 112 L C -0.410 176.374 176.870 -0.144 0.000 1.005 112 L CA -0.777 53.978 54.840 -0.141 0.000 0.819 112 L CB 2.424 44.174 42.059 -0.515 0.000 1.311 112 L HN 0.461 nan 8.230 nan 0.000 0.423 113 T N 0.722 115.125 114.554 -0.251 0.000 2.833 113 T HA 0.373 4.724 4.350 0.001 0.000 0.297 113 T C -0.594 173.847 174.700 -0.432 0.000 1.015 113 T CA -0.560 61.384 62.100 -0.259 0.000 0.963 113 T CB 0.236 69.041 68.868 -0.105 0.000 0.955 113 T HN 0.316 nan 8.240 nan 0.000 0.449 114 H N 3.711 122.685 119.070 -0.160 0.000 2.652 114 H HA 0.401 4.958 4.556 0.001 0.000 0.298 114 H C -0.094 175.116 175.328 -0.197 0.000 1.076 114 H CA -0.345 55.617 56.048 -0.144 0.000 1.360 114 H CB 0.878 30.592 29.762 -0.079 0.000 1.421 114 H HN 0.486 nan 8.280 nan 0.000 0.464 115 I N 2.959 123.425 120.570 -0.173 0.000 2.377 115 I HA 0.035 4.205 4.170 0.001 0.000 0.293 115 I C 0.305 176.324 176.117 -0.162 0.000 0.987 115 I CA -0.649 60.474 61.300 -0.296 0.000 1.185 115 I CB 1.493 39.041 38.000 -0.753 0.000 1.341 115 I HN 0.389 nan 8.210 nan 0.000 0.455 116 D N 7.119 127.473 120.400 -0.078 0.000 2.688 116 D HA 0.340 4.981 4.640 0.001 0.000 0.228 116 D C -0.125 176.202 176.300 0.045 0.000 1.116 116 D CA 0.258 54.271 54.000 0.023 0.000 1.023 116 D CB 0.509 41.366 40.800 0.095 0.000 1.100 116 D HN 0.543 nan 8.370 nan 0.000 0.487 117 A N 1.516 124.299 122.820 -0.061 0.000 2.398 117 A HA 0.418 4.739 4.320 0.001 0.000 0.301 117 A C -0.248 177.365 177.584 0.049 0.000 1.041 117 A CA -0.836 51.171 52.037 -0.049 0.000 0.711 117 A CB 1.669 20.485 19.000 -0.306 0.000 1.240 117 A HN 0.112 nan 8.150 nan 0.000 0.420 118 E N 1.593 121.847 120.200 0.089 0.000 2.109 118 E HA 0.496 4.846 4.350 0.001 0.000 0.278 118 E C -1.077 175.574 176.600 0.086 0.000 0.954 118 E CA -0.565 55.885 56.400 0.082 0.000 0.779 118 E CB 1.978 31.722 29.700 0.074 0.000 1.093 118 E HN 0.311 nan 8.360 nan 0.000 0.401 119 V N 3.041 123.003 119.914 0.081 0.000 2.604 119 V HA 0.136 4.257 4.120 0.001 0.000 0.305 119 V C -0.348 175.769 176.094 0.038 0.000 1.043 119 V CA -1.037 61.298 62.300 0.059 0.000 0.888 119 V CB 1.925 33.788 31.823 0.067 0.000 0.995 119 V HN 0.664 nan 8.190 nan 0.000 0.429 120 E N 2.942 123.155 120.200 0.022 0.000 2.229 120 E HA 0.702 5.052 4.350 0.001 0.000 0.283 120 E C 0.157 176.753 176.600 -0.006 0.000 1.030 120 E CA -0.386 56.025 56.400 0.018 0.000 0.836 120 E CB 1.529 31.242 29.700 0.022 0.000 1.068 120 E HN 0.849 nan 8.360 nan 0.000 0.401 121 G N 1.594 110.386 108.800 -0.014 0.000 2.660 121 G HA2 0.145 4.105 3.960 0.001 0.000 0.290 121 G HA3 0.145 4.105 3.960 0.001 0.000 0.290 121 G C -0.570 174.302 174.900 -0.047 0.000 1.432 121 G CA -0.593 44.478 45.100 -0.049 0.000 0.807 121 G HN 0.444 nan 8.290 nan 0.000 0.485 122 D N -0.346 120.027 120.400 -0.044 0.000 2.201 122 D HA 0.047 4.688 4.640 0.001 0.000 0.209 122 D C 0.937 177.242 176.300 0.009 0.000 0.961 122 D CA 1.200 55.204 54.000 0.007 0.000 0.861 122 D CB 0.255 41.065 40.800 0.017 0.000 0.997 122 D HN 0.312 nan 8.370 nan 0.000 0.486 123 T N 1.344 115.859 114.554 -0.064 0.000 2.897 123 T HA 0.232 4.583 4.350 0.001 0.000 0.294 123 T C 0.060 174.614 174.700 -0.243 0.000 1.004 123 T CA -0.141 61.943 62.100 -0.028 0.000 1.106 123 T CB 1.373 70.246 68.868 0.008 0.000 0.949 123 T HN 0.052 nan 8.240 nan 0.000 0.520 124 H N 0.581 119.726 119.070 0.126 0.000 2.679 124 H HA 0.330 4.887 4.556 0.001 0.000 0.367 124 H C -0.526 174.932 175.328 0.217 0.000 1.162 124 H CA -0.743 55.406 56.048 0.167 0.000 1.181 124 H CB 1.595 31.434 29.762 0.128 0.000 1.693 124 H HN 0.521 nan 8.280 nan 0.000 0.538 125 F N 3.586 123.669 119.950 0.221 0.000 2.506 125 F HA 0.150 4.678 4.527 0.001 0.000 0.351 125 F C -1.963 173.952 175.800 0.192 0.000 1.136 125 F CA -1.633 56.463 58.000 0.160 0.000 1.298 125 F CB 0.452 39.499 39.000 0.078 0.000 1.145 125 F HN 0.300 nan 8.300 nan 0.000 0.593 126 P HA -0.044 nan 4.420 nan 0.000 0.268 126 P C -1.114 176.211 177.300 0.041 0.000 1.208 126 P CA -0.021 62.960 63.100 -0.198 0.000 0.777 126 P CB 0.387 31.933 31.700 -0.257 0.000 0.875 127 D N 1.793 122.239 120.400 0.076 0.000 2.382 127 D HA 0.041 4.682 4.640 0.001 0.000 0.259 127 D C -0.761 175.626 176.300 0.145 0.000 1.224 127 D CA 0.172 54.218 54.000 0.076 0.000 0.894 127 D CB -0.413 40.399 40.800 0.020 0.000 1.127 127 D HN 0.226 nan 8.370 nan 0.000 0.487 128 Y N 0.032 120.407 120.300 0.124 0.000 2.409 128 Y HA 0.513 5.064 4.550 0.001 0.000 0.339 128 Y C 0.034 176.038 175.900 0.174 0.000 1.033 128 Y CA -1.303 56.883 58.100 0.143 0.000 1.094 128 Y CB 1.102 39.525 38.460 -0.061 0.000 1.210 128 Y HN 0.047 nan 8.280 nan 0.000 0.456 129 E N 4.938 125.338 120.200 0.334 0.000 2.127 129 E HA 0.222 4.573 4.350 0.001 0.000 0.262 129 E C -1.919 174.897 176.600 0.359 0.000 1.144 129 E CA -2.067 54.464 56.400 0.218 0.000 1.144 129 E CB -0.105 29.701 29.700 0.176 0.000 1.297 129 E HN 0.772 nan 8.360 nan 0.000 0.469 130 P HA -0.370 nan 4.420 nan 0.000 0.230 130 P C 1.099 178.594 177.300 0.325 0.000 1.153 130 P CA 2.411 65.767 63.100 0.427 0.000 0.882 130 P CB -0.070 31.807 31.700 0.295 0.000 0.760 131 D N -0.220 120.309 120.400 0.215 0.000 2.117 131 D HA -0.191 4.450 4.640 0.001 0.000 0.197 131 D C 1.183 177.551 176.300 0.114 0.000 0.987 131 D CA 1.605 55.685 54.000 0.134 0.000 0.829 131 D CB -1.102 39.750 40.800 0.087 0.000 0.961 131 D HN 0.278 nan 8.370 nan 0.000 0.460 132 D N -1.764 118.709 120.400 0.122 0.000 2.323 132 D HA 0.212 4.853 4.640 0.001 0.000 0.239 132 D C -0.906 175.201 176.300 -0.322 0.000 1.129 132 D CA -0.073 53.874 54.000 -0.088 0.000 0.865 132 D CB -0.405 40.298 40.800 -0.161 0.000 0.913 132 D HN 0.738 nan 8.370 nan 0.000 0.517 133 W N 1.416 122.778 121.300 0.104 0.000 3.132 133 W HA 0.182 4.843 4.660 0.001 0.000 0.337 133 W C -0.417 176.153 176.519 0.085 0.000 1.082 133 W CA -1.021 56.383 57.345 0.098 0.000 1.242 133 W CB 1.149 30.697 29.460 0.145 0.000 1.354 133 W HN -0.218 nan 8.180 nan 0.000 0.461 134 E N 1.440 121.791 120.200 0.250 0.000 2.197 134 E HA 0.441 4.792 4.350 0.001 0.000 0.281 134 E C -0.256 176.462 176.600 0.196 0.000 0.995 134 E CA -0.635 55.876 56.400 0.184 0.000 0.808 134 E CB 1.932 31.696 29.700 0.107 0.000 1.093 134 E HN 0.175 nan 8.360 nan 0.000 0.394 135 S N 2.869 118.671 115.700 0.169 0.000 2.481 135 S HA 0.079 4.549 4.470 0.001 0.000 0.276 135 S C 0.611 175.291 174.600 0.133 0.000 1.247 135 S CA -0.263 58.027 58.200 0.151 0.000 1.053 135 S CB 0.643 63.918 63.200 0.126 0.000 0.925 135 S HN 0.649 nan 8.310 nan 0.000 0.491 136 V N 3.346 123.353 119.914 0.155 0.000 3.380 136 V HA 0.626 4.747 4.120 0.001 0.000 0.307 136 V C -0.370 175.889 176.094 0.274 0.000 1.434 136 V CA -0.323 62.077 62.300 0.166 0.000 1.075 136 V CB -1.024 30.879 31.823 0.133 0.000 0.954 136 V HN 0.786 nan 8.190 nan 0.000 0.444 137 F N 0.555 120.556 119.950 0.084 0.000 2.660 137 F HA 0.648 5.176 4.527 0.001 0.000 0.320 137 F C -1.116 174.754 175.800 0.117 0.000 1.099 137 F CA 0.239 58.303 58.000 0.106 0.000 1.061 137 F CB 1.103 40.186 39.000 0.139 0.000 1.300 137 F HN 0.076 nan 8.300 nan 0.000 0.479 138 S N 5.425 120.717 115.700 -0.680 0.000 2.572 138 S HA 0.645 5.116 4.470 0.001 0.000 0.274 138 S C -1.903 172.306 174.600 -0.653 0.000 1.150 138 S CA -0.286 57.623 58.200 -0.484 0.000 0.944 138 S CB 1.787 64.891 63.200 -0.159 0.000 1.071 138 S HN 0.970 nan 8.310 nan 0.000 0.479 139 E N 4.320 124.247 120.200 -0.455 0.000 2.313 139 E HA 0.342 4.693 4.350 0.001 0.000 0.280 139 E C -1.850 174.582 176.600 -0.278 0.000 0.898 139 E CA -0.629 55.566 56.400 -0.343 0.000 0.803 139 E CB 0.981 30.523 29.700 -0.264 0.000 1.286 139 E HN 0.588 nan 8.360 nan 0.000 0.401 140 F N 4.657 124.327 119.950 -0.467 0.000 2.379 140 F HA 0.453 4.981 4.527 0.001 0.000 0.332 140 F C -0.609 174.706 175.800 -0.809 0.000 1.096 140 F CA 0.030 57.717 58.000 -0.522 0.000 1.105 140 F CB 0.795 39.581 39.000 -0.355 0.000 1.189 140 F HN 0.473 nan 8.300 nan 0.000 0.515 141 H N 3.895 122.000 119.070 -1.607 0.000 2.771 141 H HA 0.212 4.769 4.556 0.001 0.000 0.361 141 H C -0.999 173.430 175.328 -1.498 0.000 1.108 141 H CA -0.870 54.393 56.048 -1.309 0.000 1.201 141 H CB 1.813 30.657 29.762 -1.531 0.000 1.681 141 H HN 0.579 nan 8.280 nan 0.000 0.534 142 D N 0.864 120.906 120.400 -0.598 0.000 2.358 142 D HA 0.306 4.947 4.640 0.001 0.000 0.244 142 D C 0.342 176.526 176.300 -0.192 0.000 1.163 142 D CA -0.285 53.539 54.000 -0.295 0.000 0.945 142 D CB 1.533 42.305 40.800 -0.046 0.000 1.152 142 D HN 0.589 nan 8.370 nan 0.000 0.451 143 A N 1.132 123.909 122.820 -0.071 0.000 2.386 143 A HA 0.396 4.717 4.320 0.001 0.000 0.248 143 A C 0.003 177.598 177.584 0.018 0.000 1.082 143 A CA -0.114 51.932 52.037 0.014 0.000 0.789 143 A CB 0.415 19.409 19.000 -0.011 0.000 1.025 143 A HN 0.654 nan 8.150 nan 0.000 0.490 144 D N -1.142 119.279 120.400 0.036 0.000 2.895 144 D HA 0.502 5.143 4.640 0.001 0.000 0.320 144 D C 0.571 176.882 176.300 0.018 0.000 1.249 144 D CA 0.113 54.130 54.000 0.028 0.000 0.997 144 D CB 0.497 41.322 40.800 0.042 0.000 1.430 144 D HN 0.480 nan 8.370 nan 0.000 0.558 145 A N -1.141 121.690 122.820 0.018 0.000 2.121 145 A HA -0.094 4.226 4.320 0.001 0.000 0.218 145 A C 1.722 179.314 177.584 0.013 0.000 1.154 145 A CA 1.556 53.600 52.037 0.012 0.000 0.679 145 A CB -0.576 18.431 19.000 0.011 0.000 0.795 145 A HN 0.355 nan 8.150 nan 0.000 0.458 146 Q N -0.269 119.543 119.800 0.019 0.000 2.396 146 Q HA 0.192 4.533 4.340 0.001 0.000 0.220 146 Q C -0.257 175.750 176.000 0.012 0.000 0.900 146 Q CA 0.401 56.214 55.803 0.015 0.000 0.925 146 Q CB 0.419 29.168 28.738 0.017 0.000 1.065 146 Q HN 0.571 nan 8.270 nan 0.000 0.535 147 N N -0.119 118.593 118.700 0.021 0.000 2.417 147 N HA 0.088 4.829 4.740 0.001 0.000 0.274 147 N C 0.257 175.783 175.510 0.027 0.000 0.987 147 N CA 0.188 53.248 53.050 0.016 0.000 0.912 147 N CB 1.897 40.407 38.487 0.038 0.000 1.177 147 N HN 0.099 nan 8.380 nan 0.000 0.490 148 S N 1.610 117.330 115.700 0.033 0.000 2.400 148 S HA -0.119 4.351 4.470 0.001 0.000 0.232 148 S C 0.339 174.778 174.600 -0.268 0.000 1.025 148 S CA 1.092 59.259 58.200 -0.055 0.000 0.993 148 S CB -0.136 63.070 63.200 0.010 0.000 0.808 148 S HN 0.664 nan 8.310 nan 0.000 0.478 149 H N -0.723 118.362 119.070 0.024 0.000 2.960 149 H HA 0.636 5.192 4.556 0.001 0.000 0.338 149 H C -0.717 174.627 175.328 0.027 0.000 1.261 149 H CA -0.630 55.424 56.048 0.011 0.000 1.136 149 H CB 1.353 31.093 29.762 -0.037 0.000 1.875 149 H HN 0.039 nan 8.280 nan 0.000 0.550 150 S N 0.619 116.378 115.700 0.098 0.000 2.576 150 S HA 0.352 4.822 4.470 0.001 0.000 0.276 150 S C -1.212 173.281 174.600 -0.178 0.000 1.339 150 S CA -0.307 57.792 58.200 -0.168 0.000 1.039 150 S CB -0.058 63.095 63.200 -0.077 0.000 0.902 150 S HN 0.474 nan 8.310 nan 0.000 0.516 151 Y N -1.344 118.613 120.300 -0.571 0.000 2.581 151 Y HA 0.693 5.244 4.550 0.001 0.000 0.337 151 Y C -0.750 174.730 175.900 -0.700 0.000 1.108 151 Y CA -1.521 56.239 58.100 -0.567 0.000 1.033 151 Y CB 0.501 38.585 38.460 -0.627 0.000 1.318 151 Y HN 0.587 nan 8.280 nan 0.000 0.459 152 C N 4.033 123.071 119.300 -0.437 0.000 2.397 152 C HA 0.758 5.218 4.460 0.001 0.000 0.325 152 C C -1.137 173.644 174.990 -0.349 0.000 1.201 152 C CA -0.855 57.946 59.018 -0.363 0.000 1.377 152 C CB -1.069 26.683 27.740 0.019 0.000 2.038 152 C HN 0.670 nan 8.230 nan 0.000 0.457 153 F N 3.716 123.545 119.950 -0.201 0.000 2.389 153 F HA 0.603 5.130 4.527 0.001 0.000 0.337 153 F C 0.537 176.258 175.800 -0.131 0.000 1.112 153 F CA 0.056 57.810 58.000 -0.410 0.000 1.192 153 F CB 0.766 39.219 39.000 -0.912 0.000 1.185 153 F HN 0.630 nan 8.300 nan 0.000 0.552 154 E N 2.700 123.043 120.200 0.239 0.000 2.343 154 E HA 0.599 4.949 4.350 0.001 0.000 0.278 154 E C -1.815 174.995 176.600 0.350 0.000 0.910 154 E CA -0.549 56.024 56.400 0.289 0.000 0.757 154 E CB 1.885 31.725 29.700 0.234 0.000 1.218 154 E HN 0.571 nan 8.360 nan 0.000 0.435 155 I N 4.186 124.963 120.570 0.345 0.000 2.498 155 I HA 0.383 4.554 4.170 0.001 0.000 0.290 155 I C -1.047 175.122 176.117 0.087 0.000 1.032 155 I CA -0.972 60.408 61.300 0.133 0.000 1.073 155 I CB 1.493 39.533 38.000 0.067 0.000 1.251 155 I HN 0.403 nan 8.210 nan 0.000 0.426 156 L N 5.848 127.073 121.223 0.004 0.000 2.362 156 L HA 0.492 4.832 4.340 0.001 0.000 0.271 156 L C -0.424 176.600 176.870 0.256 0.000 1.002 156 L CA -0.368 54.548 54.840 0.128 0.000 0.818 156 L CB 1.844 43.928 42.059 0.042 0.000 1.298 156 L HN 0.490 nan 8.230 nan 0.000 0.420 157 E N 1.900 122.292 120.200 0.319 0.000 2.187 157 E HA 0.406 4.757 4.350 0.001 0.000 0.268 157 E C -0.914 175.796 176.600 0.183 0.000 0.896 157 E CA -0.999 55.550 56.400 0.248 0.000 0.766 157 E CB 2.389 32.150 29.700 0.101 0.000 1.142 157 E HN 0.335 nan 8.360 nan 0.000 0.408 158 R N 2.028 122.457 120.500 -0.118 0.000 2.401 158 R HA 0.100 4.441 4.340 0.001 0.000 0.299 158 R C 0.092 176.172 176.300 -0.367 0.000 1.064 158 R CA -0.111 55.532 56.100 -0.762 0.000 1.000 158 R CB 0.364 30.128 30.300 -0.893 0.000 0.973 158 R HN 0.410 nan 8.270 nan 0.000 0.438 159 R N 0.000 120.296 120.500 -0.341 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 159 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535