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 1tp8_1_C DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHSSFISG DATA SEQUENCE FTPVKISLDF PSEYITEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWMDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.968 174.900 0.113 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 2 K N 0.440 120.935 120.400 0.160 0.000 2.367 2 K HA 0.742 5.062 4.320 -0.001 0.000 0.263 2 K C 0.391 177.098 176.600 0.178 0.000 1.000 2 K CA 0.024 56.438 56.287 0.212 0.000 0.891 2 K CB 0.996 33.682 32.500 0.310 0.000 1.117 2 K HN 0.980 nan 8.250 nan 0.000 0.443 3 A N 4.013 126.912 122.820 0.131 0.000 2.425 3 A HA 0.511 4.831 4.320 -0.001 0.000 0.242 3 A C -0.545 177.139 177.584 0.167 0.000 1.077 3 A CA -0.069 52.012 52.037 0.074 0.000 0.781 3 A CB -0.313 18.730 19.000 0.072 0.000 1.020 3 A HN 0.766 nan 8.150 nan 0.000 0.494 4 F N -0.637 119.316 119.950 0.005 0.000 2.626 4 F HA 0.744 5.271 4.527 -0.001 0.000 0.311 4 F C -1.171 174.660 175.800 0.052 0.000 1.088 4 F CA -1.288 56.718 58.000 0.011 0.000 0.949 4 F CB 1.936 40.824 39.000 -0.186 0.000 1.322 4 F HN 0.386 nan 8.300 nan 0.000 0.461 5 D N 1.867 122.436 120.400 0.282 0.000 2.386 5 D HA 0.228 4.867 4.640 -0.001 0.000 0.247 5 D C -0.338 176.187 176.300 0.375 0.000 1.336 5 D CA -0.232 53.912 54.000 0.240 0.000 0.976 5 D CB 1.194 42.091 40.800 0.161 0.000 1.257 5 D HN 0.602 nan 8.370 nan 0.000 0.570 6 D N 2.113 122.816 120.400 0.505 0.000 2.178 6 D HA 0.167 4.806 4.640 -0.001 0.000 0.202 6 D C 1.354 177.746 176.300 0.153 0.000 0.974 6 D CA 1.550 55.813 54.000 0.439 0.000 0.841 6 D CB 0.043 41.198 40.800 0.592 0.000 0.953 6 D HN 0.748 nan 8.370 nan 0.000 0.478 7 G N -0.160 108.583 108.800 -0.095 0.000 2.610 7 G HA2 0.171 4.130 3.960 -0.001 0.000 0.304 7 G HA3 0.171 4.130 3.960 -0.001 0.000 0.304 7 G C -0.743 173.515 174.900 -1.070 0.000 1.309 7 G CA -0.346 44.419 45.100 -0.559 0.000 0.906 7 G HN 0.522 nan 8.290 nan 0.000 0.521 8 A N -0.729 121.440 122.820 -1.084 0.000 2.337 8 A HA 0.966 5.285 4.320 -0.001 0.000 0.329 8 A C -0.553 176.461 177.584 -0.949 0.000 1.146 8 A CA -0.273 51.245 52.037 -0.866 0.000 0.800 8 A CB 0.961 19.633 19.000 -0.547 0.000 1.220 8 A HN 1.255 nan 8.150 nan 0.000 0.472 9 F N -0.513 119.245 119.950 -0.321 0.000 2.900 9 F HA 0.527 5.054 4.527 -0.001 0.000 0.375 9 F C 1.811 177.565 175.800 -0.077 0.000 1.258 9 F CA 0.347 58.212 58.000 -0.224 0.000 1.094 9 F CB 1.369 40.228 39.000 -0.235 0.000 1.505 9 F HN 0.531 nan 8.300 nan 0.000 0.510 10 T N -2.280 112.401 114.554 0.213 0.000 3.069 10 T HA 0.621 4.971 4.350 -0.001 0.000 0.252 10 T C 0.297 175.128 174.700 0.218 0.000 1.053 10 T CA 0.338 62.533 62.100 0.158 0.000 0.964 10 T CB -0.190 68.755 68.868 0.130 0.000 1.005 10 T HN 0.958 nan 8.240 nan 0.000 0.532 11 G N 0.344 109.293 108.800 0.249 0.000 2.342 11 G HA2 0.512 4.472 3.960 -0.001 0.000 0.297 11 G HA3 0.512 4.472 3.960 -0.001 0.000 0.297 11 G C -2.180 172.837 174.900 0.196 0.000 1.313 11 G CA -1.028 44.239 45.100 0.279 0.000 0.830 11 G HN 0.313 nan 8.290 nan 0.000 0.506 12 I N 0.126 120.799 120.570 0.171 0.000 2.465 12 I HA 0.475 4.645 4.170 -0.001 0.000 0.291 12 I C 0.883 176.958 176.117 -0.071 0.000 1.014 12 I CA -0.760 60.564 61.300 0.040 0.000 1.093 12 I CB 2.584 40.664 38.000 0.133 0.000 1.267 12 I HN 0.615 nan 8.210 nan 0.000 0.431 13 R N 2.483 122.852 120.500 -0.218 0.000 2.257 13 R HA 0.266 4.605 4.340 -0.001 0.000 0.195 13 R C -0.037 176.155 176.300 -0.180 0.000 0.921 13 R CA 0.223 56.200 56.100 -0.204 0.000 1.069 13 R CB 0.958 31.086 30.300 -0.286 0.000 1.115 13 R HN 0.602 nan 8.270 nan 0.000 0.571 14 E N 0.460 120.502 120.200 -0.264 0.000 2.381 14 E HA 0.266 4.616 4.350 -0.001 0.000 0.286 14 E C -1.579 174.780 176.600 -0.401 0.000 0.960 14 E CA -0.414 55.812 56.400 -0.291 0.000 0.793 14 E CB 1.593 31.144 29.700 -0.249 0.000 1.225 14 E HN -0.034 nan 8.360 nan 0.000 0.420 15 I N 3.357 123.659 120.570 -0.448 0.000 2.404 15 I HA 0.389 4.558 4.170 -0.001 0.000 0.293 15 I C -0.502 175.306 176.117 -0.515 0.000 0.992 15 I CA -0.884 60.067 61.300 -0.582 0.000 1.149 15 I CB 1.651 39.222 38.000 -0.716 0.000 1.315 15 I HN 0.341 nan 8.210 nan 0.000 0.446 16 N N 7.545 125.906 118.700 -0.564 0.000 2.483 16 N HA 0.542 5.282 4.740 -0.001 0.000 0.267 16 N C -1.160 174.102 175.510 -0.413 0.000 0.998 16 N CA -0.448 52.349 53.050 -0.422 0.000 0.918 16 N CB 2.259 40.536 38.487 -0.350 0.000 1.215 16 N HN 0.326 nan 8.380 nan 0.000 0.500 17 L N -0.429 120.627 121.223 -0.278 0.000 2.250 17 L HA 0.854 5.193 4.340 -0.001 0.000 0.252 17 L C 0.128 176.953 176.870 -0.075 0.000 1.054 17 L CA -1.104 53.651 54.840 -0.140 0.000 0.856 17 L CB 1.047 43.120 42.059 0.023 0.000 1.443 17 L HN 0.376 nan 8.230 nan 0.000 0.427 18 S N -0.877 114.812 115.700 -0.018 0.000 2.541 18 S HA 0.878 5.348 4.470 -0.001 0.000 0.271 18 S C -1.332 173.355 174.600 0.145 0.000 1.133 18 S CA -0.491 57.723 58.200 0.024 0.000 0.876 18 S CB 1.482 64.641 63.200 -0.069 0.000 1.105 18 S HN 1.282 nan 8.310 nan 0.000 0.470 19 Y N 0.159 120.560 120.300 0.169 0.000 2.677 19 Y HA 0.787 5.337 4.550 -0.001 0.000 0.334 19 Y C -1.180 174.974 175.900 0.424 0.000 1.154 19 Y CA -1.244 57.039 58.100 0.305 0.000 1.070 19 Y CB 1.012 39.598 38.460 0.210 0.000 1.294 19 Y HN 0.723 nan 8.280 nan 0.000 0.475 20 N N 1.333 120.289 118.700 0.427 0.000 2.430 20 N HA 0.153 4.893 4.740 -0.001 0.000 0.290 20 N C -0.081 175.572 175.510 0.239 0.000 1.063 20 N CA -0.569 52.592 53.050 0.186 0.000 0.883 20 N CB 2.337 40.887 38.487 0.106 0.000 1.465 20 N HN 0.951 nan 8.380 nan 0.000 0.493 21 K N 2.179 122.699 120.400 0.200 0.000 2.360 21 K HA -0.062 4.258 4.320 -0.001 0.000 0.201 21 K C 0.327 176.974 176.600 0.077 0.000 1.046 21 K CA 1.474 57.864 56.287 0.172 0.000 0.940 21 K CB 0.345 32.929 32.500 0.140 0.000 0.748 21 K HN 0.596 nan 8.250 nan 0.000 0.465 22 E N -0.705 119.521 120.200 0.043 0.000 2.476 22 E HA -0.012 4.337 4.350 -0.001 0.000 0.199 22 E C 1.001 177.581 176.600 -0.033 0.000 1.021 22 E CA 0.825 57.227 56.400 0.003 0.000 0.907 22 E CB 0.832 30.531 29.700 -0.002 0.000 0.974 22 E HN 0.453 nan 8.360 nan 0.000 0.489 23 T N -1.714 112.820 114.554 -0.034 0.000 2.964 23 T HA 0.674 5.024 4.350 -0.001 0.000 0.161 23 T C 0.543 175.137 174.700 -0.176 0.000 0.859 23 T CA 0.133 62.118 62.100 -0.193 0.000 1.015 23 T CB 0.411 69.110 68.868 -0.281 0.000 2.138 23 T HN 0.080 nan 8.240 nan 0.000 0.367 24 A N -0.150 122.613 122.820 -0.096 0.000 2.765 24 A HA 0.710 5.030 4.320 -0.001 0.000 0.305 24 A C -1.359 176.412 177.584 0.312 0.000 1.229 24 A CA -0.865 51.202 52.037 0.051 0.000 0.653 24 A CB 0.191 19.121 19.000 -0.116 0.000 1.375 24 A HN 0.538 nan 8.150 nan 0.000 0.540 25 I N 0.943 121.662 120.570 0.250 0.000 2.581 25 I HA 0.412 4.582 4.170 -0.001 0.000 0.288 25 I C 1.161 177.323 176.117 0.075 0.000 1.047 25 I CA 0.939 62.353 61.300 0.189 0.000 1.374 25 I CB 0.660 38.718 38.000 0.097 0.000 1.423 25 I HN 0.874 nan 8.210 nan 0.000 0.549 26 G N 5.046 113.650 108.800 -0.327 0.000 2.560 26 G HA2 0.101 4.061 3.960 -0.001 0.000 0.212 26 G HA3 0.101 4.061 3.960 -0.001 0.000 0.212 26 G C -0.144 174.490 174.900 -0.443 0.000 2.038 26 G CA -0.123 44.482 45.100 -0.826 0.000 0.728 26 G HN 0.526 nan 8.290 nan 0.000 0.784 27 D N 0.224 120.357 120.400 -0.445 0.000 2.399 27 D HA 0.436 5.075 4.640 -0.001 0.000 0.241 27 D C -1.373 174.908 176.300 -0.031 0.000 1.133 27 D CA 0.546 54.430 54.000 -0.193 0.000 0.890 27 D CB 1.951 42.638 40.800 -0.190 0.000 1.201 27 D HN 0.004 nan 8.370 nan 0.000 0.432 28 F N 1.100 120.936 119.950 -0.190 0.000 2.588 28 F HA 0.260 4.787 4.527 -0.001 0.000 0.314 28 F C -1.217 174.479 175.800 -0.174 0.000 1.134 28 F CA -0.453 57.435 58.000 -0.186 0.000 0.961 28 F CB 1.705 40.603 39.000 -0.170 0.000 1.239 28 F HN 0.057 nan 8.300 nan 0.000 0.448 29 Q N 4.840 124.115 119.800 -0.876 0.000 2.443 29 Q HA 0.510 4.850 4.340 -0.001 0.000 0.258 29 Q C -2.178 173.391 176.000 -0.718 0.000 0.967 29 Q CA -0.455 54.991 55.803 -0.596 0.000 0.951 29 Q CB 2.326 30.819 28.738 -0.407 0.000 1.459 29 Q HN 0.830 nan 8.270 nan 0.000 0.415 30 V N 2.033 121.618 119.914 -0.550 0.000 2.914 30 V HA 0.771 4.890 4.120 -0.001 0.000 0.314 30 V C -1.459 174.288 176.094 -0.579 0.000 1.084 30 V CA -0.436 61.470 62.300 -0.656 0.000 0.963 30 V CB 2.330 33.673 31.823 -0.800 0.000 1.025 30 V HN 0.492 nan 8.190 nan 0.000 0.432 31 V N 6.725 126.320 119.914 -0.532 0.000 2.333 31 V HA 0.470 4.590 4.120 -0.001 0.000 0.274 31 V C -0.593 175.245 176.094 -0.427 0.000 1.028 31 V CA -0.309 61.763 62.300 -0.381 0.000 0.851 31 V CB 0.576 32.234 31.823 -0.275 0.000 1.000 31 V HN 0.869 nan 8.190 nan 0.000 0.456 32 Y N 1.994 122.133 120.300 -0.268 0.000 2.374 32 Y HA 0.448 4.997 4.550 -0.001 0.000 0.322 32 Y C 0.517 176.261 175.900 -0.260 0.000 1.275 32 Y CA -0.639 57.261 58.100 -0.333 0.000 1.307 32 Y CB 0.771 38.747 38.460 -0.807 0.000 1.282 32 Y HN 0.555 nan 8.280 nan 0.000 0.509 33 D N 0.973 121.329 120.400 -0.074 0.000 2.210 33 D HA 0.362 5.001 4.640 -0.001 0.000 0.249 33 D C -1.632 174.711 176.300 0.072 0.000 1.062 33 D CA -0.379 53.529 54.000 -0.154 0.000 0.891 33 D CB 1.093 41.641 40.800 -0.421 0.000 1.186 33 D HN 0.372 nan 8.370 nan 0.000 0.432 34 L N 3.507 124.786 121.223 0.093 0.000 2.454 34 L HA 0.425 4.764 4.340 -0.001 0.000 0.258 34 L C -0.650 176.280 176.870 0.099 0.000 1.025 34 L CA -0.243 54.678 54.840 0.136 0.000 0.901 34 L CB -0.080 42.076 42.059 0.161 0.000 1.210 34 L HN 0.672 nan 8.230 nan 0.000 0.457 35 N N 3.872 122.630 118.700 0.096 0.000 2.740 35 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 35 N C 0.904 176.475 175.510 0.102 0.000 1.062 35 N CA 0.918 54.021 53.050 0.089 0.000 0.704 35 N CB -0.944 37.579 38.487 0.059 0.000 0.968 35 N HN 1.201 nan 8.380 nan 0.000 0.547 36 G N -2.421 106.459 108.800 0.134 0.000 2.176 36 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.232 36 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.232 36 G C -0.057 174.903 174.900 0.100 0.000 0.986 36 G CA 0.230 45.417 45.100 0.146 0.000 0.643 36 G HN 0.470 nan 8.290 nan 0.000 0.522 37 S N 1.189 116.930 115.700 0.068 0.000 2.542 37 S HA 0.709 5.178 4.470 -0.001 0.000 0.293 37 S C -2.737 171.879 174.600 0.028 0.000 1.089 37 S CA -1.044 57.184 58.200 0.048 0.000 0.961 37 S CB 2.779 66.019 63.200 0.066 0.000 1.062 37 S HN 0.104 nan 8.310 nan 0.000 0.483 38 P HA 0.170 nan 4.420 nan 0.000 0.267 38 P C -1.463 175.865 177.300 0.047 0.000 1.200 38 P CA 0.134 63.212 63.100 -0.035 0.000 0.772 38 P CB 0.177 31.837 31.700 -0.066 0.000 0.855 39 Y N 2.162 122.401 120.300 -0.101 0.000 2.315 39 Y HA 0.354 4.904 4.550 -0.001 0.000 0.324 39 Y C -1.101 174.735 175.900 -0.107 0.000 1.062 39 Y CA -0.907 57.148 58.100 -0.074 0.000 1.159 39 Y CB 1.274 39.702 38.460 -0.053 0.000 1.145 39 Y HN 0.003 nan 8.280 nan 0.000 0.442 40 V N 6.445 126.034 119.914 -0.542 0.000 2.405 40 V HA 0.415 4.534 4.120 -0.001 0.000 0.264 40 V C 0.906 176.849 176.094 -0.251 0.000 1.048 40 V CA 0.067 62.169 62.300 -0.329 0.000 0.966 40 V CB 0.524 32.172 31.823 -0.292 0.000 1.015 40 V HN 0.950 nan 8.190 nan 0.000 0.477 41 G N 3.542 112.332 108.800 -0.017 0.000 2.539 41 G HA2 0.265 4.224 3.960 -0.001 0.000 0.258 41 G HA3 0.265 4.224 3.960 -0.001 0.000 0.258 41 G C -0.175 174.705 174.900 -0.034 0.000 1.202 41 G CA -0.343 44.847 45.100 0.151 0.000 0.851 41 G HN 0.653 nan 8.290 nan 0.000 0.556 42 Q N -0.257 119.537 119.800 -0.011 0.000 2.386 42 Q HA -0.058 4.282 4.340 -0.001 0.000 0.282 42 Q C 0.260 175.938 176.000 -0.536 0.000 1.050 42 Q CA 0.084 55.769 55.803 -0.196 0.000 0.918 42 Q CB 0.415 29.104 28.738 -0.082 0.000 1.266 42 Q HN 0.691 nan 8.270 nan 0.000 0.423 43 N N 2.441 120.844 118.700 -0.495 0.000 2.426 43 N HA 0.041 4.781 4.740 -0.001 0.000 0.275 43 N C -1.200 173.932 175.510 -0.630 0.000 1.019 43 N CA -0.345 52.385 53.050 -0.533 0.000 0.941 43 N CB 0.592 38.902 38.487 -0.295 0.000 1.123 43 N HN 0.517 nan 8.380 nan 0.000 0.486 44 H N 2.125 121.063 119.070 -0.221 0.000 2.787 44 H HA 0.159 4.715 4.556 -0.001 0.000 0.275 44 H C 0.052 175.298 175.328 -0.138 0.000 1.183 44 H CA -0.371 55.538 56.048 -0.232 0.000 1.290 44 H CB 0.409 29.835 29.762 -0.560 0.000 1.438 44 H HN 0.503 nan 8.280 nan 0.000 0.487 45 S N 1.749 117.444 115.700 -0.009 0.000 2.646 45 S HA 0.298 4.767 4.470 -0.001 0.000 0.276 45 S C 0.676 175.301 174.600 0.041 0.000 1.222 45 S CA -0.978 57.214 58.200 -0.013 0.000 1.014 45 S CB 2.237 65.430 63.200 -0.013 0.000 0.991 45 S HN 0.504 nan 8.310 nan 0.000 0.533 46 S N 0.246 115.934 115.700 -0.019 0.000 2.601 46 S HA 0.352 4.822 4.470 -0.001 0.000 0.271 46 S C 0.685 175.391 174.600 0.177 0.000 1.305 46 S CA -0.714 57.472 58.200 -0.024 0.000 1.022 46 S CB -0.261 62.835 63.200 -0.173 0.000 0.940 46 S HN 0.504 nan 8.310 nan 0.000 0.525 47 F N 2.636 122.524 119.950 -0.103 0.000 2.202 47 F HA 0.056 4.583 4.527 -0.001 0.000 0.301 47 F C 1.249 176.934 175.800 -0.192 0.000 1.082 47 F CA 0.492 58.426 58.000 -0.110 0.000 1.313 47 F CB -1.247 37.738 39.000 -0.025 0.000 1.024 47 F HN 0.587 nan 8.300 nan 0.000 0.495 48 I N -4.040 116.471 120.570 -0.099 0.000 3.540 48 I HA 0.640 4.810 4.170 -0.001 0.000 0.288 48 I C 0.123 176.245 176.117 0.009 0.000 1.169 48 I CA -0.773 60.429 61.300 -0.163 0.000 1.038 48 I CB 1.683 39.407 38.000 -0.460 0.000 1.338 48 I HN -0.334 nan 8.210 nan 0.000 0.507 49 S N -1.079 114.578 115.700 -0.071 0.000 2.745 49 S HA 0.783 5.252 4.470 -0.001 0.000 0.306 49 S C 0.182 174.631 174.600 -0.252 0.000 1.137 49 S CA 0.041 58.219 58.200 -0.037 0.000 0.900 49 S CB 1.482 64.657 63.200 -0.041 0.000 1.176 49 S HN 1.430 nan 8.310 nan 0.000 0.520 50 G N 0.151 108.827 108.800 -0.206 0.000 2.138 50 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.193 50 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.193 50 G C -0.339 174.312 174.900 -0.415 0.000 0.998 50 G CA -0.445 44.467 45.100 -0.314 0.000 0.668 50 G HN 0.344 nan 8.290 nan 0.000 0.516 51 F N 0.702 120.606 119.950 -0.076 0.000 2.411 51 F HA 0.718 5.245 4.527 -0.001 0.000 0.324 51 F C 0.960 176.639 175.800 -0.201 0.000 1.086 51 F CA -0.399 57.529 58.000 -0.120 0.000 1.028 51 F CB 1.520 40.478 39.000 -0.070 0.000 1.284 51 F HN -0.081 nan 8.300 nan 0.000 0.501 52 T N 2.916 117.368 114.554 -0.171 0.000 2.770 52 T HA 0.360 4.709 4.350 -0.001 0.000 0.283 52 T C -2.611 171.979 174.700 -0.184 0.000 0.988 52 T CA -1.472 60.457 62.100 -0.285 0.000 0.957 52 T CB 1.328 69.855 68.868 -0.568 0.000 0.930 52 T HN 0.108 nan 8.240 nan 0.000 0.443 53 P HA 0.296 nan 4.420 nan 0.000 0.269 53 P C -1.037 176.254 177.300 -0.015 0.000 1.209 53 P CA -0.297 62.777 63.100 -0.043 0.000 0.776 53 P CB 0.599 32.271 31.700 -0.047 0.000 0.876 54 V N 2.737 122.612 119.914 -0.066 0.000 2.851 54 V HA 0.388 4.508 4.120 -0.001 0.000 0.307 54 V C -0.395 175.593 176.094 -0.176 0.000 1.129 54 V CA -0.580 61.649 62.300 -0.118 0.000 0.932 54 V CB 2.228 33.860 31.823 -0.319 0.000 1.024 54 V HN 0.412 nan 8.190 nan 0.000 0.426 55 K N 4.978 125.292 120.400 -0.142 0.000 2.483 55 K HA 0.680 4.999 4.320 -0.001 0.000 0.256 55 K C -1.429 175.059 176.600 -0.188 0.000 0.961 55 K CA -0.517 55.666 56.287 -0.175 0.000 0.873 55 K CB 1.236 33.657 32.500 -0.130 0.000 1.107 55 K HN 0.670 nan 8.250 nan 0.000 0.432 56 I N 3.175 123.569 120.570 -0.293 0.000 2.312 56 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 56 I C -0.488 175.418 176.117 -0.352 0.000 1.008 56 I CA -0.555 60.499 61.300 -0.410 0.000 1.226 56 I CB 1.896 39.541 38.000 -0.593 0.000 1.371 56 I HN 0.499 nan 8.210 nan 0.000 0.468 57 S N 7.280 122.824 115.700 -0.259 0.000 2.601 57 S HA 0.463 4.933 4.470 -0.001 0.000 0.312 57 S C -0.184 174.362 174.600 -0.089 0.000 1.107 57 S CA -0.731 57.374 58.200 -0.158 0.000 1.129 57 S CB 0.539 63.686 63.200 -0.087 0.000 0.982 57 S HN 0.255 nan 8.310 nan 0.000 0.469 58 L N 2.143 123.323 121.223 -0.072 0.000 2.436 58 L HA 0.377 4.717 4.340 -0.001 0.000 0.265 58 L C 0.910 177.843 176.870 0.104 0.000 1.168 58 L CA -0.224 54.641 54.840 0.041 0.000 0.815 58 L CB -0.147 41.963 42.059 0.084 0.000 1.109 58 L HN 0.517 nan 8.230 nan 0.000 0.462 59 D N 1.308 121.784 120.400 0.128 0.000 2.688 59 D HA 0.044 4.683 4.640 -0.001 0.000 0.228 59 D C -0.039 176.363 176.300 0.169 0.000 1.116 59 D CA -0.299 53.778 54.000 0.128 0.000 1.023 59 D CB -0.688 40.168 40.800 0.094 0.000 1.100 59 D HN 0.268 nan 8.370 nan 0.000 0.487 60 F N 2.480 122.465 119.950 0.059 0.000 2.563 60 F HA 0.213 4.740 4.527 -0.001 0.000 0.363 60 F C -1.224 174.617 175.800 0.068 0.000 1.123 60 F CA -1.259 56.787 58.000 0.077 0.000 1.307 60 F CB 0.943 39.978 39.000 0.058 0.000 1.115 60 F HN 0.200 nan 8.300 nan 0.000 0.592 61 P HA 0.091 nan 4.420 nan 0.000 0.269 61 P C 0.354 177.501 177.300 -0.255 0.000 1.478 61 P CA 0.339 62.848 63.100 -0.984 0.000 1.045 61 P CB 0.192 31.054 31.700 -1.397 0.000 1.512 62 S N -1.585 114.071 115.700 -0.073 0.000 2.496 62 S HA 0.036 4.506 4.470 -0.001 0.000 0.224 62 S C 0.740 175.432 174.600 0.152 0.000 0.996 62 S CA -0.007 58.225 58.200 0.053 0.000 0.927 62 S CB -0.206 63.011 63.200 0.028 0.000 0.774 62 S HN 0.240 nan 8.310 nan 0.000 0.524 63 E N 0.373 120.662 120.200 0.149 0.000 2.171 63 E HA 0.531 4.880 4.350 -0.001 0.000 0.271 63 E C -1.569 175.176 176.600 0.242 0.000 0.916 63 E CA -1.054 55.415 56.400 0.114 0.000 0.774 63 E CB 1.157 30.920 29.700 0.105 0.000 1.128 63 E HN 0.560 nan 8.360 nan 0.000 0.403 64 Y N 1.085 121.462 120.300 0.128 0.000 2.558 64 Y HA 0.438 4.988 4.550 -0.001 0.000 0.333 64 Y C -0.799 175.207 175.900 0.177 0.000 1.125 64 Y CA -1.283 56.912 58.100 0.158 0.000 1.039 64 Y CB 0.334 38.878 38.460 0.140 0.000 1.331 64 Y HN 0.315 nan 8.280 nan 0.000 0.456 65 I N 2.619 123.367 120.570 0.297 0.000 2.752 65 I HA 0.014 4.184 4.170 -0.001 0.000 0.289 65 I C 0.977 177.252 176.117 0.264 0.000 1.197 65 I CA 1.097 62.567 61.300 0.282 0.000 1.432 65 I CB 1.094 39.324 38.000 0.383 0.000 1.359 65 I HN 0.974 nan 8.210 nan 0.000 0.571 66 T N 1.145 115.802 114.554 0.172 0.000 3.040 66 T HA 0.281 4.630 4.350 -0.001 0.000 0.266 66 T C 0.154 174.940 174.700 0.145 0.000 1.005 66 T CA -0.335 61.856 62.100 0.151 0.000 0.906 66 T CB 0.230 69.135 68.868 0.062 0.000 1.082 66 T HN 0.691 nan 8.240 nan 0.000 0.531 67 E N 0.115 120.415 120.200 0.166 0.000 2.400 67 E HA 0.529 4.878 4.350 -0.001 0.000 0.285 67 E C -2.174 174.520 176.600 0.156 0.000 1.005 67 E CA -0.757 55.725 56.400 0.137 0.000 0.816 67 E CB 2.295 32.043 29.700 0.080 0.000 1.220 67 E HN 0.061 nan 8.360 nan 0.000 0.426 68 V N 2.528 122.525 119.914 0.137 0.000 2.680 68 V HA 0.788 4.907 4.120 -0.001 0.000 0.309 68 V C -0.668 175.426 176.094 -0.001 0.000 1.052 68 V CA -0.260 62.088 62.300 0.079 0.000 0.908 68 V CB 1.816 33.787 31.823 0.247 0.000 1.001 68 V HN 0.789 nan 8.190 nan 0.000 0.431 69 S N 1.998 117.581 115.700 -0.196 0.000 2.565 69 S HA 0.973 5.442 4.470 -0.001 0.000 0.269 69 S C -0.510 173.667 174.600 -0.705 0.000 1.153 69 S CA -0.058 57.847 58.200 -0.490 0.000 0.835 69 S CB 2.011 64.999 63.200 -0.353 0.000 1.122 69 S HN 1.504 nan 8.310 nan 0.000 0.462 70 G N -0.006 107.994 108.800 -1.334 0.000 2.570 70 G HA2 0.621 4.581 3.960 -0.001 0.000 0.310 70 G HA3 0.621 4.581 3.960 -0.001 0.000 0.310 70 G C -2.458 172.164 174.900 -0.465 0.000 1.266 70 G CA -0.671 44.044 45.100 -0.641 0.000 0.825 70 G HN 0.681 nan 8.290 nan 0.000 0.483 71 Y N -0.128 120.133 120.300 -0.065 0.000 2.512 71 Y HA 0.626 5.175 4.550 -0.001 0.000 0.348 71 Y C 0.384 176.413 175.900 0.215 0.000 0.990 71 Y CA -0.466 57.682 58.100 0.081 0.000 1.033 71 Y CB 2.942 41.410 38.460 0.013 0.000 1.259 71 Y HN 0.723 nan 8.280 nan 0.000 0.461 72 T N -0.547 114.217 114.554 0.348 0.000 2.912 72 T HA 0.961 5.310 4.350 -0.001 0.000 0.288 72 T C -0.219 174.595 174.700 0.190 0.000 1.030 72 T CA -0.706 61.546 62.100 0.254 0.000 1.020 72 T CB 1.998 70.989 68.868 0.204 0.000 1.056 72 T HN 1.043 nan 8.240 nan 0.000 0.480 73 G N 0.887 109.770 108.800 0.137 0.000 2.466 73 G HA2 0.355 4.315 3.960 -0.001 0.000 0.291 73 G HA3 0.355 4.315 3.960 -0.001 0.000 0.291 73 G C -1.693 173.246 174.900 0.065 0.000 1.460 73 G CA -1.018 44.139 45.100 0.095 0.000 0.791 73 G HN 0.814 nan 8.290 nan 0.000 0.505 74 N N -0.155 118.572 118.700 0.045 0.000 2.470 74 N HA 0.415 5.155 4.740 -0.001 0.000 0.268 74 N C -0.831 174.675 175.510 -0.006 0.000 1.136 74 N CA 0.157 53.228 53.050 0.035 0.000 0.961 74 N CB 1.453 39.954 38.487 0.023 0.000 1.067 74 N HN 0.255 nan 8.380 nan 0.000 0.468 75 V N 2.648 122.556 119.914 -0.011 0.000 2.524 75 V HA 0.150 4.270 4.120 -0.001 0.000 0.297 75 V C 0.624 176.738 176.094 0.033 0.000 1.035 75 V CA -0.657 61.569 62.300 -0.124 0.000 0.867 75 V CB 1.214 32.755 31.823 -0.470 0.000 1.004 75 V HN 0.864 nan 8.190 nan 0.000 0.426 76 S N 4.174 119.911 115.700 0.061 0.000 3.533 76 S HA -0.188 4.282 4.470 -0.001 0.000 0.347 76 S C 1.395 176.071 174.600 0.126 0.000 1.101 76 S CA 1.679 59.987 58.200 0.180 0.000 1.009 76 S CB -1.226 62.201 63.200 0.377 0.000 0.916 76 S HN 2.784 nan 8.310 nan 0.000 0.496 77 G N -1.379 107.418 108.800 -0.005 0.000 2.213 77 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 77 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 77 G C -0.118 174.613 174.900 -0.281 0.000 0.991 77 G CA 0.285 45.271 45.100 -0.191 0.000 0.629 77 G HN 1.004 nan 8.290 nan 0.000 0.517 78 Y N -0.164 120.192 120.300 0.095 0.000 2.420 78 Y HA 0.611 5.161 4.550 -0.001 0.000 0.334 78 Y C 0.594 176.550 175.900 0.094 0.000 1.094 78 Y CA -1.052 57.117 58.100 0.114 0.000 1.126 78 Y CB 2.062 40.640 38.460 0.196 0.000 1.217 78 Y HN 0.037 nan 8.280 nan 0.000 0.462 79 V N 4.804 124.868 119.914 0.250 0.000 2.385 79 V HA 0.468 4.588 4.120 -0.001 0.000 0.269 79 V C -0.164 176.056 176.094 0.209 0.000 1.043 79 V CA -0.455 61.951 62.300 0.176 0.000 0.906 79 V CB 0.326 32.229 31.823 0.133 0.000 0.995 79 V HN 0.627 nan 8.190 nan 0.000 0.467 80 V N 3.207 123.229 119.914 0.179 0.000 3.160 80 V HA 0.629 4.748 4.120 -0.001 0.000 0.310 80 V C -0.347 175.845 176.094 0.163 0.000 1.181 80 V CA -1.071 61.344 62.300 0.192 0.000 1.047 80 V CB 2.056 34.015 31.823 0.227 0.000 1.068 80 V HN 0.301 nan 8.190 nan 0.000 0.441 81 V N 2.658 122.670 119.914 0.163 0.000 2.370 81 V HA 0.296 4.416 4.120 -0.001 0.000 0.257 81 V C 1.484 177.661 176.094 0.138 0.000 1.064 81 V CA -0.034 62.366 62.300 0.166 0.000 0.975 81 V CB -0.153 31.734 31.823 0.106 0.000 1.067 81 V HN 0.904 nan 8.190 nan 0.000 0.485 82 R N 2.487 123.072 120.500 0.142 0.000 2.127 82 R HA 0.109 4.448 4.340 -0.001 0.000 0.217 82 R C 1.006 177.366 176.300 0.100 0.000 1.074 82 R CA 0.637 56.791 56.100 0.090 0.000 0.991 82 R CB 0.191 30.520 30.300 0.047 0.000 0.895 82 R HN 0.594 nan 8.270 nan 0.000 0.450 83 S N -0.291 115.489 115.700 0.134 0.000 2.667 83 S HA 0.648 5.118 4.470 -0.001 0.000 0.292 83 S C -1.790 172.853 174.600 0.071 0.000 1.126 83 S CA -0.764 57.489 58.200 0.087 0.000 0.881 83 S CB 1.530 64.752 63.200 0.036 0.000 1.132 83 S HN 0.015 nan 8.310 nan 0.000 0.492 84 L N 1.555 122.797 121.223 0.032 0.000 2.545 84 L HA 0.664 5.004 4.340 -0.001 0.000 0.258 84 L C -1.193 175.640 176.870 -0.062 0.000 0.942 84 L CA 0.199 55.013 54.840 -0.043 0.000 0.855 84 L CB 2.146 44.212 42.059 0.012 0.000 1.374 84 L HN 0.843 nan 8.230 nan 0.000 0.411 85 T N 3.333 117.735 114.554 -0.255 0.000 2.916 85 T HA 0.649 4.998 4.350 -0.001 0.000 0.298 85 T C -1.262 173.259 174.700 -0.298 0.000 1.031 85 T CA -0.211 61.787 62.100 -0.170 0.000 0.993 85 T CB 0.999 69.784 68.868 -0.138 0.000 1.045 85 T HN 0.170 nan 8.240 nan 0.000 0.454 86 F N 2.451 122.545 119.950 0.239 0.000 2.427 86 F HA 0.537 5.064 4.527 -0.001 0.000 0.348 86 F C 0.368 176.341 175.800 0.288 0.000 1.125 86 F CA -0.910 57.258 58.000 0.281 0.000 0.989 86 F CB 1.635 40.816 39.000 0.302 0.000 1.165 86 F HN 0.249 nan 8.300 nan 0.000 0.442 87 K N 2.868 123.460 120.400 0.319 0.000 2.244 87 K HA 0.607 4.927 4.320 -0.001 0.000 0.260 87 K C -0.293 176.430 176.600 0.205 0.000 0.951 87 K CA -0.398 56.011 56.287 0.205 0.000 0.826 87 K CB 1.386 33.938 32.500 0.086 0.000 1.108 87 K HN 0.766 nan 8.250 nan 0.000 0.433 88 T N -0.398 114.258 114.554 0.170 0.000 2.876 88 T HA 0.180 4.530 4.350 -0.001 0.000 0.277 88 T C 1.095 175.765 174.700 -0.050 0.000 0.997 88 T CA -0.662 61.484 62.100 0.076 0.000 0.966 88 T CB 0.656 69.599 68.868 0.124 0.000 1.312 88 T HN 0.681 nan 8.240 nan 0.000 0.598 89 N N -0.221 118.358 118.700 -0.202 0.000 2.521 89 N HA -0.009 4.731 4.740 -0.001 0.000 0.188 89 N C 0.961 176.406 175.510 -0.108 0.000 1.146 89 N CA 0.485 53.416 53.050 -0.200 0.000 0.893 89 N CB -0.101 38.157 38.487 -0.382 0.000 0.975 89 N HN 0.628 nan 8.380 nan 0.000 0.451 90 K N -0.999 119.360 120.400 -0.069 0.000 2.424 90 K HA 0.240 4.559 4.320 -0.001 0.000 0.198 90 K C 0.335 176.902 176.600 -0.056 0.000 1.190 90 K CA 0.134 56.398 56.287 -0.038 0.000 0.935 90 K CB 1.118 33.616 32.500 -0.003 0.000 1.087 90 K HN 0.006 nan 8.250 nan 0.000 0.524 91 K N -0.010 120.339 120.400 -0.085 0.000 2.556 91 K HA 0.267 4.587 4.320 -0.001 0.000 0.289 91 K C -1.561 174.859 176.600 -0.299 0.000 1.040 91 K CA -0.469 55.684 56.287 -0.223 0.000 0.894 91 K CB 2.334 34.637 32.500 -0.328 0.000 1.547 91 K HN -0.211 nan 8.250 nan 0.000 0.417 92 T N 1.488 115.806 114.554 -0.393 0.000 2.807 92 T HA 0.488 4.837 4.350 -0.001 0.000 0.279 92 T C -1.524 172.942 174.700 -0.390 0.000 0.993 92 T CA -0.375 61.565 62.100 -0.267 0.000 0.970 92 T CB 0.311 69.094 68.868 -0.141 0.000 0.950 92 T HN 0.290 nan 8.240 nan 0.000 0.441 93 Y N 1.760 122.118 120.300 0.097 0.000 2.388 93 Y HA 0.641 5.190 4.550 -0.001 0.000 0.328 93 Y C 0.892 176.754 175.900 -0.064 0.000 0.963 93 Y CA -0.359 57.822 58.100 0.135 0.000 1.240 93 Y CB 1.441 40.097 38.460 0.327 0.000 1.118 93 Y HN 1.098 nan 8.280 nan 0.000 0.484 94 G N 3.178 111.739 108.800 -0.399 0.000 2.343 94 G HA2 0.030 3.990 3.960 -0.001 0.000 0.562 94 G HA3 0.030 3.990 3.960 -0.001 0.000 0.562 94 G C -3.062 171.574 174.900 -0.440 0.000 1.269 94 G CA -1.373 43.206 45.100 -0.867 0.000 1.011 94 G HN 0.441 nan 8.290 nan 0.000 0.498 95 P HA 0.610 nan 4.420 nan 0.000 0.276 95 P C -1.455 175.468 177.300 -0.628 0.000 1.244 95 P CA -0.149 62.696 63.100 -0.425 0.000 0.801 95 P CB 0.560 32.131 31.700 -0.214 0.000 1.006 96 Y N -0.538 119.639 120.300 -0.205 0.000 2.393 96 Y HA 0.560 5.109 4.550 -0.001 0.000 0.341 96 Y C 1.262 176.966 175.900 -0.328 0.000 0.988 96 Y CA 0.364 58.177 58.100 -0.478 0.000 1.078 96 Y CB 1.713 39.832 38.460 -0.567 0.000 1.203 96 Y HN 0.937 nan 8.280 nan 0.000 0.453 97 G N 0.260 108.952 108.800 -0.182 0.000 2.545 97 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.216 97 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.216 97 G C -1.630 173.282 174.900 0.020 0.000 1.314 97 G CA -0.785 44.372 45.100 0.096 0.000 0.906 97 G HN 0.620 nan 8.290 nan 0.000 0.563 98 V N 1.531 121.447 119.914 0.004 0.000 2.385 98 V HA 0.494 4.614 4.120 -0.001 0.000 0.269 98 V C 1.250 177.221 176.094 -0.205 0.000 1.043 98 V CA 0.552 62.806 62.300 -0.076 0.000 0.906 98 V CB 0.975 32.762 31.823 -0.060 0.000 0.995 98 V HN 1.382 nan 8.190 nan 0.000 0.467 99 T N 0.976 115.330 114.554 -0.333 0.000 4.098 99 T HA 0.351 4.701 4.350 -0.001 0.000 0.291 99 T C 0.144 174.290 174.700 -0.922 0.000 1.440 99 T CA -0.206 61.434 62.100 -0.766 0.000 1.164 99 T CB 0.005 68.517 68.868 -0.594 0.000 1.313 99 T HN 0.486 nan 8.240 nan 0.000 0.951 100 S N 0.281 115.601 115.700 -0.633 0.000 2.569 100 S HA 0.861 5.330 4.470 -0.001 0.000 0.280 100 S C 0.347 174.969 174.600 0.037 0.000 1.111 100 S CA 0.446 58.480 58.200 -0.277 0.000 0.887 100 S CB 1.322 64.437 63.200 -0.142 0.000 1.095 100 S HN 1.388 nan 8.310 nan 0.000 0.476 101 G N 1.698 110.600 108.800 0.171 0.000 2.443 101 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.209 101 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.209 101 G C -0.721 174.342 174.900 0.271 0.000 1.176 101 G CA -0.186 45.042 45.100 0.213 0.000 1.074 101 G HN 0.967 nan 8.290 nan 0.000 0.577 102 T N 4.632 119.303 114.554 0.196 0.000 2.767 102 T HA 0.657 5.007 4.350 -0.001 0.000 0.284 102 T C -2.034 172.626 174.700 -0.066 0.000 0.973 102 T CA -0.399 61.748 62.100 0.079 0.000 0.996 102 T CB 2.104 71.014 68.868 0.069 0.000 0.927 102 T HN 0.582 nan 8.240 nan 0.000 0.456 103 P HA 0.539 nan 4.420 nan 0.000 0.277 103 P C -1.046 176.146 177.300 -0.180 0.000 1.271 103 P CA -0.548 62.135 63.100 -0.696 0.000 0.795 103 P CB 0.573 31.816 31.700 -0.761 0.000 1.101 104 F N -1.850 117.939 119.950 -0.267 0.000 2.672 104 F HA 0.590 5.116 4.527 -0.001 0.000 0.311 104 F C -1.662 174.085 175.800 -0.088 0.000 1.113 104 F CA -0.988 56.939 58.000 -0.122 0.000 0.996 104 F CB 1.258 40.227 39.000 -0.051 0.000 1.286 104 F HN 0.355 nan 8.300 nan 0.000 0.441 105 N N 3.774 122.516 118.700 0.070 0.000 2.329 105 N HA 0.531 5.270 4.740 -0.001 0.000 0.282 105 N C -2.427 173.160 175.510 0.130 0.000 1.198 105 N CA -0.721 52.334 53.050 0.008 0.000 0.790 105 N CB 2.512 40.951 38.487 -0.080 0.000 1.579 105 N HN 1.015 nan 8.380 nan 0.000 0.475 106 L N 1.308 122.607 121.223 0.126 0.000 2.490 106 L HA 0.481 4.821 4.340 -0.001 0.000 0.256 106 L C -2.942 173.987 176.870 0.098 0.000 1.089 106 L CA -1.243 53.669 54.840 0.119 0.000 0.916 106 L CB 1.241 43.392 42.059 0.152 0.000 1.188 106 L HN 0.458 nan 8.230 nan 0.000 0.476 107 P HA 0.380 nan 4.420 nan 0.000 0.280 107 P C -0.618 176.728 177.300 0.076 0.000 1.244 107 P CA -0.145 62.997 63.100 0.070 0.000 0.784 107 P CB 1.293 33.021 31.700 0.048 0.000 0.913 108 I N 2.095 122.722 120.570 0.095 0.000 2.354 108 I HA 0.226 4.395 4.170 -0.001 0.000 0.286 108 I C 1.551 177.724 176.117 0.094 0.000 1.007 108 I CA -0.150 61.207 61.300 0.096 0.000 1.167 108 I CB 1.427 39.502 38.000 0.125 0.000 1.320 108 I HN 0.399 nan 8.210 nan 0.000 0.458 109 E N 4.862 125.105 120.200 0.071 0.000 2.158 109 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 109 E C 0.391 177.033 176.600 0.070 0.000 0.982 109 E CA 0.636 57.075 56.400 0.065 0.000 0.823 109 E CB 0.397 30.124 29.700 0.045 0.000 0.766 109 E HN 0.653 nan 8.360 nan 0.000 0.468 110 N N -0.905 117.833 118.700 0.064 0.000 2.578 110 N HA 0.331 5.071 4.740 -0.001 0.000 0.282 110 N C -1.017 174.522 175.510 0.048 0.000 1.119 110 N CA 0.393 53.475 53.050 0.053 0.000 0.948 110 N CB 1.626 40.134 38.487 0.035 0.000 1.546 110 N HN 0.237 nan 8.380 nan 0.000 0.525 111 G N 1.617 110.444 108.800 0.045 0.000 2.347 111 G HA2 0.140 4.100 3.960 -0.001 0.000 0.341 111 G HA3 0.140 4.100 3.960 -0.001 0.000 0.341 111 G C -2.200 172.736 174.900 0.061 0.000 1.287 111 G CA -0.890 44.234 45.100 0.041 0.000 0.984 111 G HN 0.442 nan 8.290 nan 0.000 0.526 112 L N 0.097 121.361 121.223 0.068 0.000 2.445 112 L HA 0.502 4.842 4.340 -0.001 0.000 0.262 112 L C -0.008 176.935 176.870 0.122 0.000 0.974 112 L CA -1.165 53.737 54.840 0.103 0.000 0.822 112 L CB 2.057 44.159 42.059 0.071 0.000 1.339 112 L HN 0.498 nan 8.230 nan 0.000 0.409 113 I N 3.650 124.316 120.570 0.159 0.000 2.452 113 I HA 0.048 4.218 4.170 -0.001 0.000 0.287 113 I C 0.892 177.096 176.117 0.146 0.000 1.079 113 I CA 0.193 61.567 61.300 0.123 0.000 1.387 113 I CB 1.243 39.332 38.000 0.149 0.000 1.404 113 I HN 0.448 nan 8.210 nan 0.000 0.522 114 V N 2.803 122.798 119.914 0.136 0.000 3.166 114 V HA 0.701 4.821 4.120 -0.001 0.000 0.332 114 V C 0.351 176.575 176.094 0.217 0.000 1.434 114 V CA -0.090 62.332 62.300 0.203 0.000 1.121 114 V CB 0.256 32.170 31.823 0.152 0.000 1.062 114 V HN 0.846 nan 8.190 nan 0.000 0.489 115 G N -0.296 108.596 108.800 0.154 0.000 2.547 115 G HA2 0.651 4.611 3.960 -0.001 0.000 0.291 115 G HA3 0.651 4.611 3.960 -0.001 0.000 0.291 115 G C -1.946 173.089 174.900 0.224 0.000 1.471 115 G CA -0.577 44.639 45.100 0.193 0.000 0.798 115 G HN 0.071 nan 8.290 nan 0.000 0.504 116 F N 0.046 120.386 119.950 0.651 0.000 2.613 116 F HA 0.777 5.303 4.527 -0.001 0.000 0.310 116 F C 0.134 176.254 175.800 0.533 0.000 1.085 116 F CA -0.711 57.677 58.000 0.646 0.000 0.945 116 F CB 3.125 42.603 39.000 0.797 0.000 1.298 116 F HN 0.675 nan 8.300 nan 0.000 0.455 117 K N 0.669 121.330 120.400 0.436 0.000 2.562 117 K HA 0.923 5.243 4.320 -0.001 0.000 0.267 117 K C -1.007 175.266 176.600 -0.545 0.000 0.938 117 K CA -1.030 55.142 56.287 -0.191 0.000 0.840 117 K CB 2.521 34.999 32.500 -0.036 0.000 1.390 117 K HN 0.872 nan 8.250 nan 0.000 0.428 118 G N 0.180 108.152 108.800 -1.380 0.000 2.474 118 G HA2 0.477 4.436 3.960 -0.001 0.000 0.234 118 G HA3 0.477 4.436 3.960 -0.001 0.000 0.234 118 G C -1.632 172.716 174.900 -0.919 0.000 1.204 118 G CA -0.073 44.518 45.100 -0.848 0.000 0.939 118 G HN 0.914 nan 8.290 nan 0.000 0.491 119 S N -1.081 114.184 115.700 -0.725 0.000 2.535 119 S HA 0.735 5.205 4.470 -0.001 0.000 0.272 119 S C -1.725 172.772 174.600 -0.173 0.000 1.149 119 S CA -0.664 57.308 58.200 -0.380 0.000 0.888 119 S CB 1.365 64.236 63.200 -0.549 0.000 1.110 119 S HN 0.853 nan 8.310 nan 0.000 0.463 120 I N 3.577 124.132 120.570 -0.024 0.000 2.534 120 I HA 0.541 4.710 4.170 -0.001 0.000 0.288 120 I C 0.754 176.714 176.117 -0.262 0.000 1.077 120 I CA -0.707 60.544 61.300 -0.082 0.000 1.051 120 I CB 1.976 39.977 38.000 0.001 0.000 1.234 120 I HN 0.858 nan 8.210 nan 0.000 0.425 121 G N 3.439 111.938 108.800 -0.502 0.000 2.887 121 G HA2 0.077 4.037 3.960 -0.001 0.000 0.210 121 G HA3 0.077 4.037 3.960 -0.001 0.000 0.210 121 G C 0.435 174.650 174.900 -1.141 0.000 1.964 121 G CA 0.432 44.807 45.100 -1.208 0.000 0.738 121 G HN 0.404 nan 8.290 nan 0.000 0.790 122 Y N -0.199 119.455 120.300 -1.077 0.000 2.184 122 Y HA 0.204 4.753 4.550 -0.001 0.000 0.290 122 Y C 1.077 176.346 175.900 -1.052 0.000 1.129 122 Y CA -0.125 57.294 58.100 -1.135 0.000 1.144 122 Y CB 0.056 37.489 38.460 -1.711 0.000 0.995 122 Y HN 0.182 nan 8.280 nan 0.000 0.513 123 W N -1.559 119.756 121.300 0.025 0.000 2.967 123 W HA 0.360 5.019 4.660 -0.001 0.000 0.342 123 W C -0.118 176.354 176.519 -0.078 0.000 1.162 123 W CA -1.700 55.649 57.345 0.007 0.000 1.085 123 W CB 0.333 29.854 29.460 0.101 0.000 1.460 123 W HN -0.361 nan 8.180 nan 0.000 0.584 124 M N 2.919 122.620 119.600 0.169 0.000 2.292 124 M HA -0.007 4.473 4.480 -0.001 0.000 0.342 124 M C 0.699 177.039 176.300 0.067 0.000 1.538 124 M CA 0.692 56.014 55.300 0.038 0.000 1.163 124 M CB 0.313 32.895 32.600 -0.029 0.000 1.823 124 M HN 0.317 nan 8.290 nan 0.000 0.462 125 D N 4.745 125.138 120.400 -0.011 0.000 2.084 125 D HA -0.075 4.565 4.640 -0.001 0.000 0.196 125 D C -0.182 176.212 176.300 0.157 0.000 0.985 125 D CA 1.917 55.950 54.000 0.054 0.000 0.826 125 D CB 0.020 40.808 40.800 -0.020 0.000 0.978 125 D HN 0.727 nan 8.370 nan 0.000 0.456 126 Y N -1.762 118.593 120.300 0.091 0.000 2.764 126 Y HA 0.499 5.049 4.550 -0.001 0.000 0.331 126 Y C -1.364 174.664 175.900 0.214 0.000 1.280 126 Y CA -1.965 56.204 58.100 0.115 0.000 1.065 126 Y CB 0.836 39.317 38.460 0.036 0.000 1.319 126 Y HN -0.092 nan 8.280 nan 0.000 0.453 127 F N -0.935 119.104 119.950 0.149 0.000 2.744 127 F HA 0.852 5.379 4.527 -0.001 0.000 0.311 127 F C -1.946 173.887 175.800 0.055 0.000 1.144 127 F CA -1.168 56.859 58.000 0.045 0.000 0.938 127 F CB 1.329 40.306 39.000 -0.039 0.000 1.292 127 F HN 0.647 nan 8.300 nan 0.000 0.444 128 S N 2.702 118.184 115.700 -0.363 0.000 2.632 128 S HA 0.860 5.329 4.470 -0.001 0.000 0.289 128 S C -1.089 173.366 174.600 -0.241 0.000 1.115 128 S CA -0.970 56.978 58.200 -0.420 0.000 0.889 128 S CB 2.119 65.162 63.200 -0.263 0.000 1.116 128 S HN 0.736 nan 8.310 nan 0.000 0.486 129 M N 1.493 120.935 119.600 -0.263 0.000 2.530 129 M HA 0.475 4.954 4.480 -0.001 0.000 0.307 129 M C -1.820 174.385 176.300 -0.158 0.000 1.161 129 M CA -0.529 54.664 55.300 -0.178 0.000 0.903 129 M CB 1.763 34.262 32.600 -0.168 0.000 1.711 129 M HN 0.622 nan 8.290 nan 0.000 0.451 130 Y N 2.160 122.377 120.300 -0.140 0.000 2.327 130 Y HA 0.462 5.012 4.550 -0.001 0.000 0.336 130 Y C -0.521 175.344 175.900 -0.058 0.000 1.035 130 Y CA -0.423 57.630 58.100 -0.078 0.000 1.165 130 Y CB 0.642 39.073 38.460 -0.050 0.000 1.181 130 Y HN 0.385 nan 8.280 nan 0.000 0.494 131 L N 2.233 123.500 121.223 0.072 0.000 2.330 131 L HA 0.715 5.054 4.340 -0.001 0.000 0.271 131 L C -0.111 176.796 176.870 0.061 0.000 1.013 131 L CA -0.426 54.447 54.840 0.055 0.000 0.816 131 L CB 1.936 44.006 42.059 0.019 0.000 1.287 131 L HN 0.628 nan 8.230 nan 0.000 0.435 132 S N 0.663 116.397 115.700 0.056 0.000 2.587 132 S HA 0.673 5.143 4.470 -0.001 0.000 0.269 132 S C -1.326 173.293 174.600 0.031 0.000 1.154 132 S CA -0.479 57.746 58.200 0.042 0.000 0.824 132 S CB 0.873 64.102 63.200 0.048 0.000 1.118 132 S HN 0.306 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.234 121.223 0.018 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 133 L CA 0.000 54.845 54.840 0.008 0.000 0.813 133 L CB 0.000 42.061 42.059 0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502