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 1nig_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIKRYCPVT DSELPADHVY FKFRSEIEAA EAYLGLAISE GIKVRETREI DATA SEQUENCE LDIIDTVYNS LSDXXSKLND FQEKRLNFTE EDWYDIKEKA NNGNRWSLYM DATA SEQUENCE FLARSAVDSA VYWSYRMKET EEFKEIVKEE MISKLLKAGY VILRESLG 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 1.839 122.253 120.400 0.025 0.000 2.338 2 D HA 0.595 5.239 4.640 0.006 0.000 0.255 2 D C -0.107 176.213 176.300 0.033 0.000 1.237 2 D CA -0.174 53.846 54.000 0.032 0.000 0.883 2 D CB -0.324 40.500 40.800 0.040 0.000 1.087 2 D HN 0.832 nan 8.370 nan 0.000 0.485 3 I N 1.720 122.307 120.570 0.029 0.000 2.710 3 I HA 0.149 4.322 4.170 0.006 0.000 0.286 3 I C 0.953 177.092 176.117 0.036 0.000 1.181 3 I CA 0.293 61.605 61.300 0.020 0.000 1.430 3 I CB 0.752 38.754 38.000 0.003 0.000 1.367 3 I HN 0.399 nan 8.210 nan 0.000 0.577 4 K N 6.303 126.724 120.400 0.034 0.000 2.340 4 K HA 0.685 5.008 4.320 0.006 0.000 0.244 4 K C -0.814 175.811 176.600 0.042 0.000 0.973 4 K CA -1.014 55.311 56.287 0.063 0.000 0.828 4 K CB 2.841 35.383 32.500 0.071 0.000 1.226 4 K HN 0.506 nan 8.250 nan 0.000 0.437 5 R N 1.196 121.751 120.500 0.092 0.000 2.626 5 R HA 0.180 4.523 4.340 0.006 0.000 0.274 5 R C -1.545 174.928 176.300 0.288 0.000 1.031 5 R CA -0.732 55.400 56.100 0.053 0.000 0.898 5 R CB 1.177 31.229 30.300 -0.412 0.000 1.222 5 R HN 0.604 nan 8.270 nan 0.000 0.455 6 Y N 3.677 124.071 120.300 0.156 0.000 2.465 6 Y HA 0.185 4.739 4.550 0.006 0.000 0.331 6 Y C -0.485 175.614 175.900 0.332 0.000 1.102 6 Y CA -0.121 58.088 58.100 0.182 0.000 1.358 6 Y CB 0.629 39.153 38.460 0.105 0.000 1.213 6 Y HN 0.559 nan 8.280 nan 0.000 0.525 7 C N 10.841 129.812 119.300 -0.548 0.000 2.251 7 C HA 0.447 4.910 4.460 0.006 0.000 0.323 7 C C -1.369 173.017 174.990 -1.005 0.000 1.241 7 C CA -2.287 56.341 59.018 -0.650 0.000 1.601 7 C CB 0.117 27.439 27.740 -0.697 0.000 2.251 7 C HN 0.830 nan 8.230 nan 0.000 0.488 8 P HA -0.051 nan 4.420 nan 0.000 0.229 8 P C 1.445 178.625 177.300 -0.201 0.000 1.160 8 P CA 1.011 63.923 63.100 -0.312 0.000 0.777 8 P CB 0.111 31.859 31.700 0.079 0.000 0.814 9 V N 0.616 120.379 119.914 -0.252 0.000 2.346 9 V HA -0.142 3.981 4.120 0.006 0.000 0.244 9 V C 2.479 178.448 176.094 -0.209 0.000 1.037 9 V CA 2.624 64.829 62.300 -0.158 0.000 1.029 9 V CB -1.917 29.873 31.823 -0.054 0.000 0.663 9 V HN 0.265 nan 8.190 nan 0.000 0.454 10 T N -3.366 110.990 114.554 -0.331 0.000 3.100 10 T HA 0.015 4.369 4.350 0.006 0.000 0.253 10 T C 0.884 175.452 174.700 -0.219 0.000 1.118 10 T CA 0.587 62.495 62.100 -0.320 0.000 1.058 10 T CB -0.281 68.320 68.868 -0.445 0.000 0.953 10 T HN 0.400 nan 8.240 nan 0.000 0.515 11 D N 1.530 121.802 120.400 -0.213 0.000 2.689 11 D HA -0.163 4.481 4.640 0.006 0.000 0.237 11 D C -0.056 176.261 176.300 0.028 0.000 1.148 11 D CA 0.854 54.847 54.000 -0.011 0.000 0.656 11 D CB -1.327 39.509 40.800 0.061 0.000 1.050 11 D HN 0.828 nan 8.370 nan 0.000 0.426 12 S N -1.328 114.292 115.700 -0.134 0.000 2.671 12 S HA 0.674 5.147 4.470 0.006 0.000 0.277 12 S C -0.720 173.866 174.600 -0.024 0.000 1.165 12 S CA -1.110 57.064 58.200 -0.043 0.000 0.822 12 S CB 2.069 65.196 63.200 -0.122 0.000 1.150 12 S HN -0.031 nan 8.310 nan 0.000 0.479 13 E N 1.041 121.270 120.200 0.049 0.000 2.167 13 E HA 0.475 4.828 4.350 0.006 0.000 0.284 13 E C -0.749 175.874 176.600 0.039 0.000 1.016 13 E CA -0.204 56.246 56.400 0.083 0.000 0.817 13 E CB 1.147 30.905 29.700 0.096 0.000 1.080 13 E HN 0.521 nan 8.360 nan 0.000 0.397 14 L N 3.906 125.186 121.223 0.095 0.000 2.332 14 L HA 0.450 4.794 4.340 0.006 0.000 0.269 14 L C -2.235 174.764 176.870 0.216 0.000 1.016 14 L CA -2.486 52.409 54.840 0.091 0.000 0.809 14 L CB 1.360 43.397 42.059 -0.037 0.000 1.280 14 L HN 0.157 nan 8.230 nan 0.000 0.447 15 P HA 0.028 nan 4.420 nan 0.000 0.268 15 P C -0.141 177.354 177.300 0.325 0.000 1.204 15 P CA -0.043 63.193 63.100 0.226 0.000 0.768 15 P CB 0.885 32.714 31.700 0.214 0.000 0.842 16 A N 3.597 126.527 122.820 0.183 0.000 2.067 16 A HA -0.162 4.161 4.320 0.006 0.000 0.219 16 A C 1.593 179.281 177.584 0.174 0.000 1.158 16 A CA 1.551 53.637 52.037 0.081 0.000 0.661 16 A CB -1.033 17.940 19.000 -0.045 0.000 0.801 16 A HN 0.627 nan 8.150 nan 0.000 0.452 17 D N -0.946 119.570 120.400 0.193 0.000 2.378 17 D HA -0.095 4.549 4.640 0.006 0.000 0.227 17 D C 0.550 176.987 176.300 0.228 0.000 1.012 17 D CA 0.024 54.125 54.000 0.169 0.000 0.905 17 D CB -0.825 40.044 40.800 0.114 0.000 0.895 17 D HN 0.591 nan 8.370 nan 0.000 0.532 18 H N -0.180 119.061 119.070 0.285 0.000 2.771 18 H HA 0.159 4.719 4.556 0.007 0.000 0.364 18 H C 1.653 177.078 175.328 0.161 0.000 1.133 18 H CA 0.466 56.652 56.048 0.230 0.000 1.423 18 H CB 1.581 31.482 29.762 0.230 0.000 1.425 18 H HN -0.126 nan 8.280 nan 0.000 0.606 19 V N 2.664 122.521 119.914 -0.095 0.000 3.217 19 V HA -0.127 3.996 4.120 0.006 0.000 0.264 19 V C 1.905 178.004 176.094 0.009 0.000 1.135 19 V CA 1.234 63.506 62.300 -0.046 0.000 1.142 19 V CB -1.366 30.449 31.823 -0.013 0.000 0.754 19 V HN 0.836 nan 8.190 nan 0.000 0.484 20 Y N 1.847 122.161 120.300 0.023 0.000 2.114 20 Y HA -0.224 4.329 4.550 0.005 0.000 0.282 20 Y C 2.011 177.817 175.900 -0.156 0.000 1.165 20 Y CA 2.053 60.003 58.100 -0.251 0.000 1.148 20 Y CB -0.645 37.479 38.460 -0.560 0.000 0.972 20 Y HN 0.284 nan 8.280 nan 0.000 0.504 21 F N 0.052 119.961 119.950 -0.068 0.000 2.234 21 F HA -0.109 4.421 4.527 0.005 0.000 0.299 21 F C 2.356 177.985 175.800 -0.286 0.000 1.087 21 F CA 1.221 59.099 58.000 -0.202 0.000 1.340 21 F CB -0.346 38.659 39.000 0.009 0.000 1.031 21 F HN -0.021 nan 8.300 nan 0.000 0.500 22 K N 0.777 121.075 120.400 -0.170 0.000 2.025 22 K HA -0.179 4.145 4.320 0.006 0.000 0.207 22 K C 1.909 178.275 176.600 -0.390 0.000 1.049 22 K CA 1.284 57.315 56.287 -0.426 0.000 0.933 22 K CB -1.102 30.896 32.500 -0.837 0.000 0.714 22 K HN 0.191 nan 8.250 nan 0.000 0.438 23 F N 1.600 121.340 119.950 -0.350 0.000 2.063 23 F HA -0.253 4.278 4.527 0.006 0.000 0.298 23 F C 2.337 177.988 175.800 -0.248 0.000 1.109 23 F CA 2.417 60.308 58.000 -0.182 0.000 1.212 23 F CB -0.463 38.431 39.000 -0.176 0.000 0.973 23 F HN 0.068 nan 8.300 nan 0.000 0.480 24 R N 0.299 120.490 120.500 -0.516 0.000 2.105 24 R HA -0.169 4.174 4.340 0.006 0.000 0.239 24 R C 2.513 178.562 176.300 -0.419 0.000 1.135 24 R CA 1.813 57.593 56.100 -0.534 0.000 0.967 24 R CB -0.554 29.506 30.300 -0.400 0.000 0.861 24 R HN 0.518 nan 8.270 nan 0.000 0.442 25 S N -0.089 115.428 115.700 -0.304 0.000 2.453 25 S HA -0.054 4.419 4.470 0.006 0.000 0.231 25 S C 1.478 175.935 174.600 -0.239 0.000 1.005 25 S CA 0.697 58.763 58.200 -0.223 0.000 0.949 25 S CB 0.015 63.113 63.200 -0.171 0.000 0.774 25 S HN 0.344 nan 8.310 nan 0.000 0.510 26 E N 1.415 121.451 120.200 -0.273 0.000 2.076 26 E HA 0.037 4.390 4.350 0.006 0.000 0.190 26 E C 2.153 178.577 176.600 -0.294 0.000 0.979 26 E CA 0.601 56.883 56.400 -0.197 0.000 0.807 26 E CB -0.310 29.358 29.700 -0.055 0.000 0.761 26 E HN 0.467 nan 8.360 nan 0.000 0.454 27 I N 1.638 121.887 120.570 -0.535 0.000 2.163 27 I HA -0.243 3.930 4.170 0.006 0.000 0.243 27 I C 2.133 177.963 176.117 -0.479 0.000 1.085 27 I CA 1.376 62.301 61.300 -0.626 0.000 1.347 27 I CB -0.928 36.390 38.000 -1.137 0.000 1.044 27 I HN 0.161 nan 8.210 nan 0.000 0.408 28 E N 0.780 120.724 120.200 -0.426 0.000 2.106 28 E HA -0.159 4.194 4.350 0.006 0.000 0.192 28 E C 2.337 178.779 176.600 -0.262 0.000 0.984 28 E CA 1.242 57.462 56.400 -0.300 0.000 0.806 28 E CB -0.109 29.457 29.700 -0.222 0.000 0.750 28 E HN 0.489 nan 8.360 nan 0.000 0.458 29 A N 1.645 124.312 122.820 -0.255 0.000 1.877 29 A HA -0.162 4.161 4.320 0.006 0.000 0.216 29 A C 2.423 179.867 177.584 -0.234 0.000 1.186 29 A CA 1.772 53.630 52.037 -0.299 0.000 0.620 29 A CB -0.745 18.159 19.000 -0.160 0.000 0.822 29 A HN 0.301 nan 8.150 nan 0.000 0.443 30 A N -0.149 122.616 122.820 -0.092 0.000 1.883 30 A HA -0.216 4.108 4.320 0.006 0.000 0.217 30 A C 1.947 179.502 177.584 -0.048 0.000 1.186 30 A CA 1.735 53.772 52.037 0.001 0.000 0.624 30 A CB -0.598 18.363 19.000 -0.066 0.000 0.822 30 A HN 0.643 nan 8.150 nan 0.000 0.444 31 E N -0.403 119.714 120.200 -0.137 0.000 2.150 31 E HA -0.072 4.281 4.350 0.006 0.000 0.193 31 E C 2.295 178.821 176.600 -0.124 0.000 0.985 31 E CA 0.797 57.126 56.400 -0.118 0.000 0.814 31 E CB -0.272 29.346 29.700 -0.137 0.000 0.752 31 E HN 0.625 nan 8.360 nan 0.000 0.466 32 A N 0.813 123.511 122.820 -0.203 0.000 1.933 32 A HA -0.180 4.144 4.320 0.006 0.000 0.218 32 A C 1.784 179.212 177.584 -0.260 0.000 1.175 32 A CA 1.165 53.043 52.037 -0.264 0.000 0.628 32 A CB -0.633 18.145 19.000 -0.371 0.000 0.814 32 A HN 0.209 nan 8.150 nan 0.000 0.444 33 Y N -0.002 120.223 120.300 -0.125 0.000 2.200 33 Y HA -0.052 4.501 4.550 0.005 0.000 0.290 33 Y C 2.160 177.978 175.900 -0.138 0.000 1.137 33 Y CA 0.994 59.014 58.100 -0.132 0.000 1.163 33 Y CB -0.665 37.759 38.460 -0.061 0.000 0.988 33 Y HN 0.175 nan 8.280 nan 0.000 0.518 34 L N -0.968 120.280 121.223 0.041 0.000 2.083 34 L HA -0.172 4.171 4.340 0.006 0.000 0.209 34 L C 2.646 179.510 176.870 -0.011 0.000 1.083 34 L CA 1.327 56.166 54.840 -0.003 0.000 0.752 34 L CB -1.078 40.975 42.059 -0.010 0.000 0.899 34 L HN 0.308 nan 8.230 nan 0.000 0.433 35 G N 0.096 108.867 108.800 -0.048 0.000 2.418 35 G HA2 -0.211 3.752 3.960 0.006 0.000 0.217 35 G HA3 -0.211 3.752 3.960 0.006 0.000 0.217 35 G C 1.622 176.467 174.900 -0.093 0.000 1.158 35 G CA 0.554 45.617 45.100 -0.060 0.000 0.771 35 G HN 0.242 nan 8.290 nan 0.000 0.545 36 L N 0.567 121.669 121.223 -0.201 0.000 2.093 36 L HA -0.024 4.320 4.340 0.006 0.000 0.208 36 L C 3.396 180.129 176.870 -0.228 0.000 1.085 36 L CA 0.901 55.491 54.840 -0.418 0.000 0.755 36 L CB -0.373 41.102 42.059 -0.975 0.000 0.904 36 L HN 0.310 nan 8.230 nan 0.000 0.435 37 A N 0.403 123.202 122.820 -0.035 0.000 1.877 37 A HA -0.183 4.140 4.320 0.006 0.000 0.216 37 A C 2.217 179.990 177.584 0.314 0.000 1.186 37 A CA 1.433 53.597 52.037 0.212 0.000 0.620 37 A CB -0.664 18.302 19.000 -0.056 0.000 0.822 37 A HN 0.326 nan 8.150 nan 0.000 0.443 38 I N -0.184 120.492 120.570 0.177 0.000 2.248 38 I HA -0.258 3.916 4.170 0.006 0.000 0.248 38 I C 2.503 178.692 176.117 0.121 0.000 1.107 38 I CA 1.507 62.897 61.300 0.150 0.000 1.373 38 I CB -0.185 37.863 38.000 0.080 0.000 1.055 38 I HN 0.219 nan 8.210 nan 0.000 0.418 39 S N -0.053 115.696 115.700 0.083 0.000 2.474 39 S HA -0.124 4.350 4.470 0.006 0.000 0.235 39 S C 1.748 176.419 174.600 0.118 0.000 0.997 39 S CA 0.859 59.098 58.200 0.065 0.000 0.949 39 S CB -0.172 63.032 63.200 0.006 0.000 0.766 39 S HN 0.386 nan 8.310 nan 0.000 0.517 40 E N 0.336 120.659 120.200 0.205 0.000 2.358 40 E HA 0.065 4.418 4.350 0.006 0.000 0.195 40 E C 1.317 177.997 176.600 0.135 0.000 1.010 40 E CA 0.509 57.046 56.400 0.228 0.000 0.856 40 E CB -0.294 29.636 29.700 0.384 0.000 0.795 40 E HN 0.507 nan 8.360 nan 0.000 0.504 41 G N 1.726 110.584 108.800 0.096 0.000 2.256 41 G HA2 -0.213 3.750 3.960 0.006 0.000 0.272 41 G HA3 -0.213 3.750 3.960 0.006 0.000 0.272 41 G C -0.033 174.831 174.900 -0.058 0.000 1.076 41 G CA 0.111 45.224 45.100 0.021 0.000 0.882 41 G HN 0.130 nan 8.290 nan 0.000 0.497 42 I N -0.192 120.289 120.570 -0.149 0.000 2.571 42 I HA 0.392 4.565 4.170 0.006 0.000 0.289 42 I C 0.356 176.133 176.117 -0.567 0.000 1.115 42 I CA -0.963 60.094 61.300 -0.405 0.000 1.045 42 I CB 1.836 39.510 38.000 -0.544 0.000 1.238 42 I HN 0.150 nan 8.210 nan 0.000 0.424 43 K N 3.433 123.574 120.400 -0.433 0.000 3.181 43 K HA -0.101 4.222 4.320 0.006 0.000 0.269 43 K C 0.833 177.367 176.600 -0.111 0.000 1.097 43 K CA 0.241 56.304 56.287 -0.373 0.000 0.783 43 K CB -1.856 30.180 32.500 -0.775 0.000 1.267 43 K HN 0.495 nan 8.250 nan 0.000 0.484 44 V N -0.405 119.473 119.914 -0.060 0.000 2.379 44 V HA -0.186 3.938 4.120 0.006 0.000 0.245 44 V C 2.699 178.820 176.094 0.045 0.000 1.044 44 V CA 2.171 64.486 62.300 0.025 0.000 1.036 44 V CB -0.309 31.524 31.823 0.016 0.000 0.664 44 V HN 0.475 nan 8.190 nan 0.000 0.453 45 R N 0.452 120.964 120.500 0.019 0.000 2.070 45 R HA -0.216 4.127 4.340 0.006 0.000 0.233 45 R C 2.262 178.592 176.300 0.050 0.000 1.137 45 R CA 2.097 58.214 56.100 0.028 0.000 0.945 45 R CB -0.151 30.156 30.300 0.012 0.000 0.845 45 R HN 0.518 nan 8.270 nan 0.000 0.430 46 E N -0.787 119.448 120.200 0.057 0.000 2.204 46 E HA -0.089 4.264 4.350 0.006 0.000 0.194 46 E C 1.764 178.443 176.600 0.132 0.000 0.989 46 E CA 1.662 58.113 56.400 0.085 0.000 0.824 46 E CB 0.019 29.773 29.700 0.090 0.000 0.756 46 E HN 0.360 nan 8.360 nan 0.000 0.477 47 T N 0.235 114.897 114.554 0.180 0.000 2.896 47 T HA 0.005 4.359 4.350 0.006 0.000 0.263 47 T C 1.705 176.474 174.700 0.116 0.000 1.050 47 T CA 0.625 62.852 62.100 0.210 0.000 1.140 47 T CB -0.017 69.064 68.868 0.354 0.000 0.877 47 T HN 0.081 nan 8.240 nan 0.000 0.457 48 R N 1.003 121.559 120.500 0.093 0.000 2.092 48 R HA -0.011 4.332 4.340 0.006 0.000 0.231 48 R C 2.522 178.850 176.300 0.048 0.000 1.119 48 R CA 0.973 57.108 56.100 0.060 0.000 0.970 48 R CB -0.195 30.134 30.300 0.049 0.000 0.864 48 R HN 0.499 nan 8.270 nan 0.000 0.440 49 E N 0.785 121.015 120.200 0.050 0.000 2.077 49 E HA -0.199 4.155 4.350 0.006 0.000 0.193 49 E C 1.651 178.273 176.600 0.036 0.000 0.989 49 E CA 1.193 57.617 56.400 0.039 0.000 0.800 49 E CB 0.108 29.831 29.700 0.039 0.000 0.746 49 E HN 0.118 nan 8.360 nan 0.000 0.452 50 I N 0.811 121.406 120.570 0.040 0.000 2.500 50 I HA -0.176 3.997 4.170 0.006 0.000 0.252 50 I C 2.229 178.355 176.117 0.015 0.000 1.142 50 I CA 0.394 61.709 61.300 0.025 0.000 1.451 50 I CB -0.435 37.578 38.000 0.022 0.000 1.093 50 I HN 0.198 nan 8.210 nan 0.000 0.430 51 L N 0.542 121.778 121.223 0.021 0.000 2.042 51 L HA -0.224 4.120 4.340 0.006 0.000 0.210 51 L C 1.967 178.849 176.870 0.020 0.000 1.076 51 L CA 1.995 56.843 54.840 0.013 0.000 0.749 51 L CB -0.857 41.212 42.059 0.017 0.000 0.893 51 L HN 0.189 nan 8.230 nan 0.000 0.432 52 D N -0.200 120.216 120.400 0.027 0.000 2.123 52 D HA -0.204 4.440 4.640 0.006 0.000 0.196 52 D C 2.317 178.637 176.300 0.034 0.000 0.992 52 D CA 1.960 55.978 54.000 0.031 0.000 0.833 52 D CB -0.175 40.642 40.800 0.029 0.000 0.954 52 D HN 0.457 nan 8.370 nan 0.000 0.455 53 I N 0.421 121.008 120.570 0.028 0.000 2.179 53 I HA -0.237 3.937 4.170 0.006 0.000 0.242 53 I C 2.344 178.481 176.117 0.034 0.000 1.088 53 I CA 0.725 62.041 61.300 0.027 0.000 1.357 53 I CB -0.103 37.908 38.000 0.018 0.000 1.051 53 I HN -0.045 nan 8.210 nan 0.000 0.409 54 I N 0.541 121.126 120.570 0.025 0.000 2.163 54 I HA -0.341 3.832 4.170 0.006 0.000 0.243 54 I C 2.201 178.365 176.117 0.078 0.000 1.085 54 I CA 1.782 63.098 61.300 0.027 0.000 1.347 54 I CB -0.404 37.586 38.000 -0.016 0.000 1.044 54 I HN 0.230 nan 8.210 nan 0.000 0.408 55 D N 0.103 120.551 120.400 0.079 0.000 2.144 55 D HA -0.166 4.477 4.640 0.006 0.000 0.199 55 D C 2.108 178.502 176.300 0.157 0.000 0.984 55 D CA 1.524 55.617 54.000 0.154 0.000 0.834 55 D CB 0.083 40.949 40.800 0.110 0.000 0.955 55 D HN 0.195 nan 8.370 nan 0.000 0.465 56 T N -0.750 113.860 114.554 0.093 0.000 2.674 56 T HA -0.131 4.222 4.350 0.006 0.000 0.265 56 T C 2.097 176.841 174.700 0.073 0.000 1.039 56 T CA 1.240 63.380 62.100 0.067 0.000 1.150 56 T CB -0.462 68.433 68.868 0.045 0.000 0.864 56 T HN -0.018 nan 8.240 nan 0.000 0.427 57 V N 0.763 120.727 119.914 0.085 0.000 2.332 57 V HA -0.191 3.933 4.120 0.006 0.000 0.248 57 V C 2.090 178.277 176.094 0.155 0.000 1.055 57 V CA 1.766 64.122 62.300 0.092 0.000 1.038 57 V CB -0.748 31.122 31.823 0.078 0.000 0.651 57 V HN 0.540 nan 8.190 nan 0.000 0.450 58 Y N 1.571 121.900 120.300 0.049 0.000 2.200 58 Y HA -0.127 4.426 4.550 0.005 0.000 0.290 58 Y C 2.296 178.250 175.900 0.091 0.000 1.137 58 Y CA 1.655 59.804 58.100 0.082 0.000 1.163 58 Y CB -0.448 38.032 38.460 0.034 0.000 0.988 58 Y HN 0.274 nan 8.280 nan 0.000 0.518 59 N N 0.061 118.710 118.700 -0.084 0.000 2.515 59 N HA -0.096 4.648 4.740 0.006 0.000 0.185 59 N C 1.840 177.293 175.510 -0.096 0.000 1.109 59 N CA 0.972 53.900 53.050 -0.204 0.000 0.903 59 N CB -0.201 38.229 38.487 -0.096 0.000 0.969 59 N HN 0.519 nan 8.380 nan 0.000 0.450 60 S N 0.458 116.140 115.700 -0.029 0.000 2.500 60 S HA 0.000 4.473 4.470 0.006 0.000 0.239 60 S C 1.871 176.458 174.600 -0.021 0.000 0.989 60 S CA 0.269 58.460 58.200 -0.014 0.000 0.951 60 S CB -0.364 62.840 63.200 0.008 0.000 0.759 60 S HN 0.270 nan 8.310 nan 0.000 0.523 61 L N 1.178 122.382 121.223 -0.032 0.000 2.275 61 L HA -0.008 4.335 4.340 0.006 0.000 0.215 61 L C 1.747 178.600 176.870 -0.028 0.000 1.119 61 L CA 1.343 56.175 54.840 -0.014 0.000 0.790 61 L CB -0.254 41.819 42.059 0.023 0.000 0.919 61 L HN 0.537 nan 8.230 nan 0.000 0.443 62 S N -4.223 111.444 115.700 -0.054 0.000 2.728 62 S HA 0.071 4.545 4.470 0.006 0.000 0.257 62 S C 0.010 174.585 174.600 -0.043 0.000 1.060 62 S CA -0.426 57.743 58.200 -0.052 0.000 1.126 62 S CB 0.638 63.800 63.200 -0.063 0.000 1.099 62 S HN 0.287 nan 8.310 nan 0.000 0.617 67 K N 3.813 124.218 120.400 0.010 0.000 2.427 67 K HA 0.811 5.134 4.320 0.006 0.000 0.252 67 K C -0.584 176.024 176.600 0.013 0.000 0.931 67 K CA -0.701 55.592 56.287 0.010 0.000 0.793 67 K CB 1.083 33.587 32.500 0.006 0.000 1.211 67 K HN 0.657 nan 8.250 nan 0.000 0.426 68 L N 2.945 124.177 121.223 0.014 0.000 2.416 68 L HA 0.215 4.559 4.340 0.006 0.000 0.272 68 L C 1.078 177.956 176.870 0.013 0.000 1.161 68 L CA -0.803 54.046 54.840 0.015 0.000 0.845 68 L CB 0.660 42.728 42.059 0.015 0.000 1.119 68 L HN 1.066 nan 8.230 nan 0.000 0.464 69 N N 0.382 119.090 118.700 0.014 0.000 2.235 69 N HA -0.096 4.648 4.740 0.006 0.000 0.231 69 N C 0.383 175.901 175.510 0.013 0.000 1.330 69 N CA 0.040 53.097 53.050 0.013 0.000 0.898 69 N CB 0.201 38.696 38.487 0.013 0.000 1.151 69 N HN 0.415 nan 8.380 nan 0.000 0.472 70 D N -1.904 118.504 120.400 0.012 0.000 2.117 70 D HA -0.098 4.545 4.640 0.006 0.000 0.198 70 D C 1.813 178.122 176.300 0.014 0.000 0.982 70 D CA 1.332 55.340 54.000 0.013 0.000 0.828 70 D CB -0.522 40.285 40.800 0.012 0.000 0.967 70 D HN 0.382 nan 8.370 nan 0.000 0.464 71 F N 0.870 120.829 119.950 0.015 0.000 2.126 71 F HA -0.159 4.371 4.527 0.006 0.000 0.299 71 F C 2.790 178.601 175.800 0.018 0.000 1.096 71 F CA 1.347 59.357 58.000 0.016 0.000 1.255 71 F CB -1.499 37.510 39.000 0.016 0.000 0.997 71 F HN 0.391 nan 8.300 nan 0.000 0.479 72 Q N 0.176 119.987 119.800 0.018 0.000 2.331 72 Q HA -0.124 4.219 4.340 0.006 0.000 0.203 72 Q C 1.628 177.639 176.000 0.018 0.000 0.944 72 Q CA 1.468 57.282 55.803 0.019 0.000 0.892 72 Q CB -0.559 28.190 28.738 0.019 0.000 0.983 72 Q HN 0.579 nan 8.270 nan 0.000 0.482 73 E N 1.311 121.521 120.200 0.017 0.000 2.112 73 E HA -0.131 4.222 4.350 0.006 0.000 0.190 73 E C 2.358 178.970 176.600 0.020 0.000 0.979 73 E CA 1.286 57.696 56.400 0.016 0.000 0.814 73 E CB -0.138 29.571 29.700 0.014 0.000 0.762 73 E HN 0.548 nan 8.360 nan 0.000 0.460 74 K N 2.252 122.665 120.400 0.021 0.000 2.020 74 K HA -0.206 4.117 4.320 0.006 0.000 0.212 74 K C 1.976 178.593 176.600 0.028 0.000 1.050 74 K CA 1.750 58.051 56.287 0.023 0.000 0.929 74 K CB -1.007 31.506 32.500 0.021 0.000 0.714 74 K HN 0.000 nan 8.250 nan 0.000 0.443 75 R N -0.052 120.465 120.500 0.027 0.000 2.119 75 R HA -0.091 4.252 4.340 0.006 0.000 0.246 75 R C 2.425 178.747 176.300 0.037 0.000 1.146 75 R CA 1.924 58.043 56.100 0.031 0.000 0.962 75 R CB -0.512 29.805 30.300 0.028 0.000 0.863 75 R HN 0.526 nan 8.270 nan 0.000 0.442 76 L N -0.340 120.902 121.223 0.031 0.000 2.179 76 L HA -0.078 4.266 4.340 0.006 0.000 0.208 76 L C 1.709 178.609 176.870 0.049 0.000 1.096 76 L CA 1.092 55.952 54.840 0.032 0.000 0.779 76 L CB -0.344 41.721 42.059 0.010 0.000 0.922 76 L HN 0.315 nan 8.230 nan 0.000 0.443 77 N N -1.338 117.388 118.700 0.043 0.000 2.415 77 N HA -0.132 4.611 4.740 0.006 0.000 0.176 77 N C 1.816 177.360 175.510 0.057 0.000 1.042 77 N CA 0.527 53.607 53.050 0.050 0.000 0.902 77 N CB 0.187 38.696 38.487 0.037 0.000 0.986 77 N HN 0.166 nan 8.380 nan 0.000 0.447 78 F N 1.509 121.490 119.950 0.052 0.000 2.259 78 F HA 0.035 4.565 4.527 0.006 0.000 0.298 78 F C 1.507 177.346 175.800 0.064 0.000 1.088 78 F CA 0.673 58.703 58.000 0.050 0.000 1.358 78 F CB -0.236 38.788 39.000 0.041 0.000 1.040 78 F HN -0.108 nan 8.300 nan 0.000 0.505 79 T N 1.955 116.559 114.554 0.083 0.000 2.737 79 T HA 0.232 4.585 4.350 0.006 0.000 0.296 79 T C -0.289 174.503 174.700 0.154 0.000 0.922 79 T CA -0.325 61.839 62.100 0.107 0.000 1.079 79 T CB -0.022 68.918 68.868 0.119 0.000 0.892 79 T HN 0.626 nan 8.240 nan 0.000 0.514 80 E N 3.289 123.538 120.200 0.082 0.000 2.254 80 E HA 0.278 4.631 4.350 0.006 0.000 0.261 80 E C -0.304 176.203 176.600 -0.154 0.000 1.051 80 E CA -0.842 55.562 56.400 0.006 0.000 0.902 80 E CB 1.116 30.809 29.700 -0.011 0.000 1.168 80 E HN 0.593 nan 8.360 nan 0.000 0.423 81 E N 1.545 121.445 120.200 -0.499 0.000 2.180 81 E HA 0.022 4.376 4.350 0.006 0.000 0.283 81 E C -0.923 175.562 176.600 -0.193 0.000 1.061 81 E CA -0.452 55.590 56.400 -0.598 0.000 0.861 81 E CB 0.500 29.547 29.700 -1.087 0.000 1.056 81 E HN 0.264 nan 8.360 nan 0.000 0.407 82 D N 2.796 123.155 120.400 -0.070 0.000 2.383 82 D HA 0.071 4.714 4.640 0.006 0.000 0.248 82 D C -0.564 175.871 176.300 0.225 0.000 1.170 82 D CA -0.245 53.803 54.000 0.080 0.000 0.977 82 D CB 0.370 41.221 40.800 0.086 0.000 1.120 82 D HN 0.418 nan 8.370 nan 0.000 0.481 83 W N 2.055 123.432 121.300 0.128 0.000 2.218 83 W HA 0.347 5.010 4.660 0.006 0.000 0.326 83 W C -0.859 175.838 176.519 0.297 0.000 1.276 83 W CA -0.041 57.400 57.345 0.160 0.000 1.210 83 W CB 0.108 29.604 29.460 0.060 0.000 1.143 83 W HN 0.323 nan 8.180 nan 0.000 0.563 84 Y N 2.428 122.060 120.300 -1.113 0.000 2.677 84 Y HA 0.443 4.996 4.550 0.005 0.000 0.334 84 Y C -1.898 173.230 175.900 -1.285 0.000 1.196 84 Y CA -2.176 55.304 58.100 -1.033 0.000 1.059 84 Y CB 1.029 39.317 38.460 -0.288 0.000 1.315 84 Y HN 0.327 nan 8.280 nan 0.000 0.455 85 D N 1.801 121.736 120.400 -0.775 0.000 2.473 85 D HA 0.237 4.880 4.640 0.006 0.000 0.253 85 D C 0.100 176.251 176.300 -0.248 0.000 1.233 85 D CA -0.476 53.204 54.000 -0.533 0.000 0.908 85 D CB 1.570 42.163 40.800 -0.346 0.000 1.170 85 D HN 0.707 nan 8.370 nan 0.000 0.558 86 I N 4.253 124.669 120.570 -0.256 0.000 2.286 86 I HA -0.127 4.047 4.170 0.006 0.000 0.248 86 I C 2.009 177.943 176.117 -0.305 0.000 1.115 86 I CA 1.465 62.544 61.300 -0.369 0.000 1.392 86 I CB -0.010 37.791 38.000 -0.332 0.000 1.065 86 I HN 0.389 nan 8.210 nan 0.000 0.418 87 K N 0.296 120.573 120.400 -0.204 0.000 2.103 87 K HA -0.257 4.066 4.320 0.006 0.000 0.207 87 K C 2.157 178.688 176.600 -0.114 0.000 1.048 87 K CA 1.646 57.847 56.287 -0.144 0.000 0.930 87 K CB -0.263 32.177 32.500 -0.100 0.000 0.716 87 K HN 0.454 nan 8.250 nan 0.000 0.444 88 E N 0.754 120.899 120.200 -0.093 0.000 2.106 88 E HA -0.187 4.166 4.350 0.006 0.000 0.192 88 E C 2.072 178.643 176.600 -0.049 0.000 0.984 88 E CA 1.707 58.083 56.400 -0.041 0.000 0.806 88 E CB 0.093 29.797 29.700 0.006 0.000 0.750 88 E HN 0.315 nan 8.360 nan 0.000 0.458 89 K N 0.653 120.997 120.400 -0.093 0.000 2.097 89 K HA 0.047 4.370 4.320 0.006 0.000 0.205 89 K C 2.162 178.695 176.600 -0.112 0.000 1.050 89 K CA 1.408 57.644 56.287 -0.084 0.000 0.938 89 K CB -0.912 31.504 32.500 -0.139 0.000 0.718 89 K HN 0.277 nan 8.250 nan 0.000 0.442 90 A N 1.839 124.561 122.820 -0.163 0.000 1.873 90 A HA -0.201 4.122 4.320 0.006 0.000 0.215 90 A C 2.233 179.767 177.584 -0.083 0.000 1.186 90 A CA 1.719 53.676 52.037 -0.135 0.000 0.616 90 A CB -0.544 18.365 19.000 -0.151 0.000 0.823 90 A HN 0.589 nan 8.150 nan 0.000 0.442 91 N N 0.574 119.233 118.700 -0.069 0.000 2.036 91 N HA -0.194 4.549 4.740 0.006 0.000 0.199 91 N C 0.975 176.469 175.510 -0.028 0.000 1.036 91 N CA 2.147 55.172 53.050 -0.041 0.000 0.870 91 N CB -0.564 37.905 38.487 -0.031 0.000 1.055 91 N HN 0.775 nan 8.380 nan 0.000 0.436 92 N N -0.938 117.750 118.700 -0.021 0.000 2.159 92 N HA 0.238 4.981 4.740 0.006 0.000 0.217 92 N C 1.041 176.555 175.510 0.007 0.000 1.223 92 N CA 0.238 53.287 53.050 -0.002 0.000 0.896 92 N CB 1.647 40.141 38.487 0.011 0.000 1.064 92 N HN 0.218 nan 8.380 nan 0.000 0.518 93 G N 2.617 111.412 108.800 -0.009 0.000 2.646 93 G HA2 -0.448 3.516 3.960 0.006 0.000 0.324 93 G HA3 -0.448 3.516 3.960 0.006 0.000 0.324 93 G C 0.040 174.964 174.900 0.040 0.000 1.195 93 G CA 0.593 45.686 45.100 -0.010 0.000 0.976 93 G HN 0.544 nan 8.290 nan 0.000 0.546 94 N N -0.298 118.429 118.700 0.045 0.000 4.004 94 N HA -0.135 4.608 4.740 0.006 0.000 0.308 94 N C 1.311 176.839 175.510 0.030 0.000 2.168 94 N CA 1.339 54.439 53.050 0.083 0.000 2.861 94 N CB -0.241 38.355 38.487 0.181 0.000 0.389 94 N HN 0.798 nan 8.380 nan 0.000 0.708 95 R N 1.965 122.454 120.500 -0.017 0.000 2.096 95 R HA -0.207 4.136 4.340 0.006 0.000 0.240 95 R C 1.735 177.908 176.300 -0.213 0.000 1.139 95 R CA 2.360 58.334 56.100 -0.210 0.000 0.952 95 R CB -0.298 29.930 30.300 -0.119 0.000 0.854 95 R HN 0.771 nan 8.270 nan 0.000 0.436 96 W N 1.850 123.121 121.300 -0.048 0.000 2.302 96 W HA -0.314 4.350 4.660 0.006 0.000 0.320 96 W C 2.543 179.081 176.519 0.031 0.000 1.241 96 W CA 2.520 59.906 57.345 0.068 0.000 1.264 96 W CB -0.516 28.988 29.460 0.072 0.000 1.154 96 W HN 0.135 nan 8.180 nan 0.000 0.483 97 S N -0.117 115.705 115.700 0.202 0.000 2.423 97 S HA -0.204 4.269 4.470 0.006 0.000 0.231 97 S C 1.875 176.429 174.600 -0.077 0.000 1.014 97 S CA 1.548 59.736 58.200 -0.020 0.000 0.965 97 S CB -0.887 62.473 63.200 0.266 0.000 0.785 97 S HN 0.430 nan 8.310 nan 0.000 0.495 98 L N -0.806 120.340 121.223 -0.129 0.000 2.131 98 L HA 0.032 4.376 4.340 0.006 0.000 0.206 98 L C 2.533 179.280 176.870 -0.204 0.000 1.087 98 L CA 1.062 55.807 54.840 -0.158 0.000 0.767 98 L CB -0.684 41.213 42.059 -0.271 0.000 0.917 98 L HN 0.225 nan 8.230 nan 0.000 0.441 99 Y N -0.587 119.616 120.300 -0.162 0.000 2.224 99 Y HA -0.228 4.325 4.550 0.005 0.000 0.289 99 Y C 2.671 178.386 175.900 -0.308 0.000 1.146 99 Y CA 0.817 58.794 58.100 -0.205 0.000 1.182 99 Y CB -0.529 37.861 38.460 -0.117 0.000 0.983 99 Y HN 0.101 nan 8.280 nan 0.000 0.524 100 M N -1.651 117.746 119.600 -0.339 0.000 2.086 100 M HA -0.202 4.281 4.480 0.006 0.000 0.261 100 M C 2.120 178.206 176.300 -0.357 0.000 1.067 100 M CA 1.501 56.519 55.300 -0.470 0.000 1.116 100 M CB -1.535 30.564 32.600 -0.836 0.000 1.348 100 M HN 0.224 nan 8.290 nan 0.000 0.407 101 F N 0.943 120.710 119.950 -0.304 0.000 2.095 101 F HA -0.217 4.313 4.527 0.005 0.000 0.298 101 F C 2.371 178.014 175.800 -0.262 0.000 1.104 101 F CA 1.383 59.232 58.000 -0.252 0.000 1.232 101 F CB -0.816 38.054 39.000 -0.216 0.000 0.987 101 F HN 0.052 nan 8.300 nan 0.000 0.475 102 L N -0.798 120.310 121.223 -0.191 0.000 2.042 102 L HA -0.261 4.082 4.340 0.006 0.000 0.210 102 L C 2.673 179.279 176.870 -0.441 0.000 1.076 102 L CA 1.207 55.734 54.840 -0.521 0.000 0.749 102 L CB -1.031 40.376 42.059 -1.086 0.000 0.893 102 L HN 0.152 nan 8.230 nan 0.000 0.432 103 A N 0.019 122.691 122.820 -0.247 0.000 1.902 103 A HA -0.246 4.078 4.320 0.006 0.000 0.217 103 A C 2.428 179.979 177.584 -0.055 0.000 1.181 103 A CA 1.778 53.802 52.037 -0.022 0.000 0.623 103 A CB -0.576 18.407 19.000 -0.028 0.000 0.818 103 A HN 0.361 nan 8.150 nan 0.000 0.443 104 R N -0.353 120.072 120.500 -0.125 0.000 2.091 104 R HA -0.139 4.205 4.340 0.006 0.000 0.238 104 R C 2.471 178.753 176.300 -0.032 0.000 1.136 104 R CA 1.857 57.893 56.100 -0.106 0.000 0.959 104 R CB -0.401 29.779 30.300 -0.200 0.000 0.856 104 R HN 0.495 nan 8.270 nan 0.000 0.437 105 S N -0.216 115.473 115.700 -0.018 0.000 2.359 105 S HA -0.189 4.284 4.470 0.006 0.000 0.224 105 S C 1.986 176.614 174.600 0.046 0.000 1.035 105 S CA 1.455 59.667 58.200 0.020 0.000 1.018 105 S CB -0.335 62.865 63.200 -0.001 0.000 0.876 105 S HN 0.556 nan 8.310 nan 0.000 0.448 106 A N 0.842 123.696 122.820 0.056 0.000 1.877 106 A HA -0.022 4.301 4.320 0.006 0.000 0.216 106 A C 2.391 180.003 177.584 0.047 0.000 1.186 106 A CA 1.891 53.981 52.037 0.088 0.000 0.620 106 A CB -1.230 17.857 19.000 0.144 0.000 0.822 106 A HN 0.464 nan 8.150 nan 0.000 0.443 107 V N 0.780 120.703 119.914 0.016 0.000 2.252 107 V HA -0.302 3.822 4.120 0.006 0.000 0.249 107 V C 2.246 178.369 176.094 0.050 0.000 1.056 107 V CA 2.470 64.771 62.300 0.002 0.000 1.022 107 V CB -0.879 30.928 31.823 -0.027 0.000 0.641 107 V HN 0.518 nan 8.190 nan 0.000 0.445 108 D N -0.085 120.349 120.400 0.058 0.000 2.149 108 D HA -0.124 4.519 4.640 0.006 0.000 0.198 108 D C 2.431 178.812 176.300 0.136 0.000 0.990 108 D CA 1.693 55.748 54.000 0.092 0.000 0.839 108 D CB -0.210 40.640 40.800 0.083 0.000 0.948 108 D HN 0.424 nan 8.370 nan 0.000 0.460 109 S N 0.364 116.152 115.700 0.146 0.000 2.383 109 S HA -0.087 4.386 4.470 0.006 0.000 0.227 109 S C 2.112 176.938 174.600 0.376 0.000 1.026 109 S CA 0.940 59.285 58.200 0.241 0.000 0.981 109 S CB -0.136 63.231 63.200 0.277 0.000 0.818 109 S HN 0.365 nan 8.310 nan 0.000 0.472 110 A N 1.191 124.169 122.820 0.264 0.000 1.972 110 A HA -0.038 4.285 4.320 0.006 0.000 0.219 110 A C 2.303 180.126 177.584 0.399 0.000 1.169 110 A CA 1.355 53.557 52.037 0.276 0.000 0.635 110 A CB -0.806 18.195 19.000 0.002 0.000 0.810 110 A HN 0.342 nan 8.150 nan 0.000 0.446 111 V N -1.401 118.668 119.914 0.258 0.000 2.270 111 V HA -0.280 3.844 4.120 0.006 0.000 0.245 111 V C 2.264 178.501 176.094 0.239 0.000 1.043 111 V CA 2.064 64.486 62.300 0.204 0.000 1.014 111 V CB -1.120 30.801 31.823 0.164 0.000 0.645 111 V HN 0.713 nan 8.190 nan 0.000 0.447 112 Y N 0.067 120.428 120.300 0.102 0.000 2.014 112 Y HA -0.354 4.199 4.550 0.005 0.000 0.272 112 Y C 2.235 178.079 175.900 -0.094 0.000 1.164 112 Y CA 2.267 60.331 58.100 -0.061 0.000 1.114 112 Y CB -0.655 37.629 38.460 -0.294 0.000 0.961 112 Y HN 0.287 nan 8.280 nan 0.000 0.489 113 W N 0.415 121.807 121.300 0.155 0.000 2.364 113 W HA -0.211 4.451 4.660 0.004 0.000 0.281 113 W C 2.980 179.471 176.519 -0.047 0.000 1.219 113 W CA 1.662 59.038 57.345 0.052 0.000 1.220 113 W CB -0.798 28.792 29.460 0.217 0.000 1.127 113 W HN 0.306 nan 8.180 nan 0.000 0.556 114 S N -1.118 114.660 115.700 0.130 0.000 2.423 114 S HA -0.232 4.241 4.470 0.006 0.000 0.231 114 S C 1.531 175.970 174.600 -0.269 0.000 1.014 114 S CA 1.015 59.056 58.200 -0.264 0.000 0.965 114 S CB -0.852 62.172 63.200 -0.295 0.000 0.785 114 S HN 0.332 nan 8.310 nan 0.000 0.495 115 Y N 1.984 122.175 120.300 -0.182 0.000 2.243 115 Y HA 0.223 4.776 4.550 0.006 0.000 0.293 115 Y C 2.864 178.648 175.900 -0.193 0.000 1.124 115 Y CA 0.872 58.859 58.100 -0.188 0.000 1.159 115 Y CB -0.190 38.140 38.460 -0.217 0.000 1.008 115 Y HN 0.160 nan 8.280 nan 0.000 0.527 116 R N -0.437 120.012 120.500 -0.085 0.000 2.120 116 R HA -0.200 4.143 4.340 0.006 0.000 0.234 116 R C 2.258 178.549 176.300 -0.015 0.000 1.123 116 R CA 1.542 57.595 56.100 -0.079 0.000 0.975 116 R CB -0.585 29.670 30.300 -0.074 0.000 0.866 116 R HN 0.427 nan 8.270 nan 0.000 0.446 117 M N 1.152 120.725 119.600 -0.045 0.000 2.099 117 M HA -0.189 4.294 4.480 0.006 0.000 0.262 117 M C 2.212 178.501 176.300 -0.019 0.000 1.067 117 M CA 1.752 56.986 55.300 -0.111 0.000 1.124 117 M CB -0.064 32.326 32.600 -0.350 0.000 1.353 117 M HN -0.134 nan 8.290 nan 0.000 0.410 118 K N 1.168 121.541 120.400 -0.046 0.000 2.281 118 K HA -0.199 4.124 4.320 0.006 0.000 0.203 118 K C 1.205 177.838 176.600 0.054 0.000 1.046 118 K CA 1.950 58.245 56.287 0.013 0.000 0.938 118 K CB -0.445 32.029 32.500 -0.043 0.000 0.737 118 K HN 0.653 nan 8.250 nan 0.000 0.458 119 E N 0.545 120.771 120.200 0.044 0.000 2.445 119 E HA -0.022 4.331 4.350 0.006 0.000 0.189 119 E C -0.489 176.146 176.600 0.059 0.000 1.069 119 E CA 0.173 56.599 56.400 0.043 0.000 0.871 119 E CB -0.118 29.595 29.700 0.021 0.000 0.991 119 E HN 0.347 nan 8.360 nan 0.000 0.481 120 T N -3.529 111.089 114.554 0.108 0.000 2.928 120 T HA 0.436 4.789 4.350 0.006 0.000 0.284 120 T C 1.199 175.988 174.700 0.148 0.000 1.008 120 T CA -0.019 62.173 62.100 0.152 0.000 1.057 120 T CB 1.791 70.822 68.868 0.273 0.000 1.018 120 T HN 0.116 nan 8.240 nan 0.000 0.493 121 E N 1.377 121.639 120.200 0.104 0.000 2.097 121 E HA -0.197 4.156 4.350 0.006 0.000 0.196 121 E C 1.697 178.281 176.600 -0.026 0.000 1.000 121 E CA 2.016 58.437 56.400 0.036 0.000 0.804 121 E CB -1.166 28.547 29.700 0.021 0.000 0.740 121 E HN 0.947 nan 8.360 nan 0.000 0.454 122 E N -1.366 118.808 120.200 -0.043 0.000 2.274 122 E HA 0.072 4.425 4.350 0.006 0.000 0.194 122 E C 1.163 177.370 176.600 -0.655 0.000 0.996 122 E CA 1.060 57.231 56.400 -0.382 0.000 0.840 122 E CB -0.056 29.307 29.700 -0.562 0.000 0.772 122 E HN 0.697 nan 8.360 nan 0.000 0.491 123 F N -0.190 119.743 119.950 -0.029 0.000 2.767 123 F HA 0.200 4.729 4.527 0.004 0.000 0.323 123 F C 1.585 177.354 175.800 -0.052 0.000 1.091 123 F CA -0.420 57.548 58.000 -0.054 0.000 1.192 123 F CB 0.343 39.321 39.000 -0.037 0.000 1.056 123 F HN -0.122 nan 8.300 nan 0.000 0.571 124 K N 0.278 120.736 120.400 0.096 0.000 2.173 124 K HA -0.218 4.105 4.320 0.006 0.000 0.207 124 K C 1.085 177.693 176.600 0.014 0.000 1.046 124 K CA 1.971 58.286 56.287 0.046 0.000 0.929 124 K CB -0.213 32.304 32.500 0.029 0.000 0.720 124 K HN 0.144 nan 8.250 nan 0.000 0.453 125 E N -0.060 120.133 120.200 -0.012 0.000 2.452 125 E HA 0.087 4.441 4.350 0.006 0.000 0.197 125 E C 1.760 178.343 176.600 -0.028 0.000 1.022 125 E CA 0.167 56.551 56.400 -0.027 0.000 0.890 125 E CB 0.368 30.039 29.700 -0.049 0.000 0.918 125 E HN 0.331 nan 8.360 nan 0.000 0.496 126 I N 0.260 120.821 120.570 -0.015 0.000 2.927 126 I HA 0.007 4.181 4.170 0.006 0.000 0.268 126 I C 0.844 176.971 176.117 0.016 0.000 1.153 126 I CA 0.415 61.715 61.300 -0.001 0.000 1.459 126 I CB -0.050 37.957 38.000 0.010 0.000 1.149 126 I HN -0.273 nan 8.210 nan 0.000 0.443 127 V N 4.247 124.176 119.914 0.026 0.000 2.408 127 V HA 0.217 4.340 4.120 0.006 0.000 0.267 127 V C 0.107 176.164 176.094 -0.061 0.000 1.047 127 V CA -0.508 61.765 62.300 -0.046 0.000 0.937 127 V CB 0.767 32.524 31.823 -0.110 0.000 0.999 127 V HN 0.113 nan 8.190 nan 0.000 0.472 128 K N 3.518 123.878 120.400 -0.068 0.000 2.207 128 K HA 0.446 4.770 4.320 0.006 0.000 0.255 128 K C 0.924 177.472 176.600 -0.088 0.000 0.941 128 K CA -0.652 55.600 56.287 -0.058 0.000 0.825 128 K CB 1.759 34.238 32.500 -0.035 0.000 1.119 128 K HN 0.548 nan 8.250 nan 0.000 0.430 129 E N 1.221 121.379 120.200 -0.071 0.000 2.204 129 E HA -0.198 4.155 4.350 0.006 0.000 0.194 129 E C 1.310 177.876 176.600 -0.057 0.000 0.989 129 E CA 0.729 57.081 56.400 -0.080 0.000 0.824 129 E CB 0.407 30.106 29.700 -0.001 0.000 0.756 129 E HN 0.551 nan 8.360 nan 0.000 0.477 130 E N 1.226 121.404 120.200 -0.035 0.000 2.070 130 E HA -0.254 4.099 4.350 0.006 0.000 0.197 130 E C 2.010 178.591 176.600 -0.032 0.000 1.004 130 E CA 1.103 57.488 56.400 -0.024 0.000 0.805 130 E CB -0.154 29.537 29.700 -0.015 0.000 0.744 130 E HN 0.207 nan 8.360 nan 0.000 0.451 131 M N 0.935 120.511 119.600 -0.040 0.000 2.099 131 M HA -0.128 4.356 4.480 0.006 0.000 0.262 131 M C 2.347 178.620 176.300 -0.045 0.000 1.067 131 M CA 1.198 56.481 55.300 -0.029 0.000 1.124 131 M CB -0.524 32.061 32.600 -0.025 0.000 1.353 131 M HN 0.162 nan 8.290 nan 0.000 0.410 132 I N -0.188 120.320 120.570 -0.105 0.000 2.208 132 I HA -0.307 3.866 4.170 0.006 0.000 0.245 132 I C 2.639 178.702 176.117 -0.089 0.000 1.097 132 I CA 1.735 62.948 61.300 -0.146 0.000 1.363 132 I CB -0.796 36.997 38.000 -0.345 0.000 1.051 132 I HN 0.415 nan 8.210 nan 0.000 0.413 133 S N 0.878 116.538 115.700 -0.066 0.000 2.402 133 S HA -0.174 4.300 4.470 0.006 0.000 0.229 133 S C 1.987 176.541 174.600 -0.076 0.000 1.021 133 S CA 1.217 59.386 58.200 -0.050 0.000 0.974 133 S CB -0.103 63.087 63.200 -0.015 0.000 0.800 133 S HN 0.379 nan 8.310 nan 0.000 0.484 134 K N 0.039 120.407 120.400 -0.053 0.000 2.103 134 K HA 0.065 4.388 4.320 0.006 0.000 0.204 134 K C 1.971 178.531 176.600 -0.066 0.000 1.052 134 K CA 0.958 57.216 56.287 -0.048 0.000 0.945 134 K CB -0.314 32.176 32.500 -0.017 0.000 0.722 134 K HN 0.235 nan 8.250 nan 0.000 0.443 135 L N 1.166 122.361 121.223 -0.047 0.000 2.042 135 L HA -0.178 4.165 4.340 0.006 0.000 0.210 135 L C 2.114 178.917 176.870 -0.111 0.000 1.076 135 L CA 1.373 56.190 54.840 -0.039 0.000 0.749 135 L CB -0.686 41.385 42.059 0.019 0.000 0.893 135 L HN 0.136 nan 8.230 nan 0.000 0.432 136 L N -0.430 120.692 121.223 -0.168 0.000 1.976 136 L HA -0.226 4.118 4.340 0.006 0.000 0.209 136 L C 2.472 178.935 176.870 -0.679 0.000 1.071 136 L CA 1.852 56.486 54.840 -0.343 0.000 0.746 136 L CB -0.638 41.243 42.059 -0.297 0.000 0.890 136 L HN 0.184 nan 8.230 nan 0.000 0.432 137 K N -0.555 119.507 120.400 -0.563 0.000 2.160 137 K HA -0.161 4.162 4.320 0.006 0.000 0.206 137 K C 2.023 178.504 176.600 -0.199 0.000 1.047 137 K CA 1.330 57.352 56.287 -0.440 0.000 0.930 137 K CB -0.446 31.960 32.500 -0.156 0.000 0.720 137 K HN 0.500 nan 8.250 nan 0.000 0.450 138 A N 1.035 123.766 122.820 -0.148 0.000 1.972 138 A HA -0.071 4.252 4.320 0.006 0.000 0.219 138 A C 2.372 179.913 177.584 -0.072 0.000 1.169 138 A CA 1.774 53.767 52.037 -0.073 0.000 0.635 138 A CB -0.925 18.044 19.000 -0.051 0.000 0.810 138 A HN 0.432 nan 8.150 nan 0.000 0.446 139 G N -1.611 107.122 108.800 -0.112 0.000 2.403 139 G HA2 -0.154 3.809 3.960 0.006 0.000 0.216 139 G HA3 -0.154 3.809 3.960 0.006 0.000 0.216 139 G C 1.487 176.401 174.900 0.023 0.000 1.154 139 G CA 0.942 46.001 45.100 -0.067 0.000 0.784 139 G HN 0.669 nan 8.290 nan 0.000 0.538 140 Y N 0.177 120.438 120.300 -0.066 0.000 2.242 140 Y HA -0.115 4.438 4.550 0.005 0.000 0.291 140 Y C 2.997 178.846 175.900 -0.085 0.000 1.137 140 Y CA 0.116 58.173 58.100 -0.072 0.000 1.181 140 Y CB -0.113 38.333 38.460 -0.025 0.000 0.989 140 Y HN 0.027 nan 8.280 nan 0.000 0.527 141 V N 0.693 120.658 119.914 0.085 0.000 2.295 141 V HA -0.332 3.791 4.120 0.006 0.000 0.246 141 V C 2.129 178.202 176.094 -0.036 0.000 1.049 141 V CA 1.794 64.109 62.300 0.024 0.000 1.024 141 V CB -0.593 31.241 31.823 0.018 0.000 0.648 141 V HN 0.399 nan 8.190 nan 0.000 0.447 142 I N -0.531 119.990 120.570 -0.083 0.000 2.264 142 I HA -0.281 3.893 4.170 0.006 0.000 0.248 142 I C 2.389 178.330 176.117 -0.294 0.000 1.111 142 I CA 1.504 62.697 61.300 -0.178 0.000 1.382 142 I CB -0.367 37.508 38.000 -0.208 0.000 1.060 142 I HN 0.324 nan 8.210 nan 0.000 0.418 143 L N 0.941 121.984 121.223 -0.300 0.000 2.005 143 L HA -0.186 4.157 4.340 0.006 0.000 0.207 143 L C 2.614 179.296 176.870 -0.314 0.000 1.072 143 L CA 1.781 56.333 54.840 -0.480 0.000 0.744 143 L CB -0.641 41.176 42.059 -0.403 0.000 0.895 143 L HN 0.049 nan 8.230 nan 0.000 0.433 144 R N 0.426 120.838 120.500 -0.146 0.000 2.091 144 R HA -0.171 4.173 4.340 0.006 0.000 0.238 144 R C 2.100 178.397 176.300 -0.006 0.000 1.136 144 R CA 2.084 58.156 56.100 -0.046 0.000 0.959 144 R CB -0.631 29.669 30.300 0.001 0.000 0.856 144 R HN 0.619 nan 8.270 nan 0.000 0.437 145 E N -0.254 119.944 120.200 -0.004 0.000 2.072 145 E HA -0.137 4.217 4.350 0.006 0.000 0.191 145 E C 1.803 178.520 176.600 0.194 0.000 0.985 145 E CA 1.581 58.051 56.400 0.116 0.000 0.801 145 E CB -0.155 29.641 29.700 0.160 0.000 0.750 145 E HN 0.559 nan 8.360 nan 0.000 0.452 146 S N 0.915 116.572 115.700 -0.073 0.000 2.442 146 S HA -0.078 4.396 4.470 0.006 0.000 0.236 146 S C 1.938 176.615 174.600 0.128 0.000 1.007 146 S CA 0.694 58.827 58.200 -0.112 0.000 0.965 146 S CB -0.257 62.605 63.200 -0.563 0.000 0.773 146 S HN 0.169 nan 8.310 nan 0.000 0.504 147 L N 1.049 122.318 121.223 0.078 0.000 2.529 147 L HA 0.304 4.648 4.340 0.006 0.000 0.223 147 L C 1.725 178.685 176.870 0.150 0.000 1.113 147 L CA 0.035 54.961 54.840 0.144 0.000 0.861 147 L CB -0.738 41.386 42.059 0.109 0.000 1.012 147 L HN 0.420 nan 8.230 nan 0.000 0.461 148 G N 0.000 108.890 108.800 0.151 0.000 5.446 148 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 148 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 148 G CA 0.000 45.169 45.100 0.115 0.000 0.502 148 G HN 0.000 nan 8.290 nan 0.000 0.925