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 3gmh_1_H DATA FIRST_RESID 8 DATA SEQUENCE HGSITLRGSA EIVAEFFSFG INSILYQRGI YPSETFTRVQ KYGLTLLVTT DATA SEQUENCE DLELIKYLNN VVEQLKDWLY KcSVQKLVVV ISNIESGEVL ERWQFDIEcD DATA SEQUENCE KTXXXXXXXX XXSQKAIQDE IRSVIRQITA TVTFLPLLEV SCSFDLLIYT DATA SEQUENCE DKDLVVPEKW EESGPQFITN SEEVRLRSFT TTIHKVNSMV AYKIPV 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.299 175.328 -0.049 0.000 0.993 8 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 8 H CB 0.000 29.723 29.762 -0.065 0.000 1.292 9 G N 0.333 108.553 108.800 -0.968 0.000 2.741 9 G HA2 0.338 4.299 3.960 0.001 0.000 0.222 9 G HA3 0.338 4.299 3.960 0.001 0.000 0.222 9 G C -0.744 173.941 174.900 -0.358 0.000 1.364 9 G CA 0.194 44.959 45.100 -0.557 0.000 0.866 9 G HN 1.601 nan 8.290 nan 0.000 0.555 10 S N -1.519 114.049 115.700 -0.220 0.000 2.564 10 S HA 0.768 5.239 4.470 0.001 0.000 0.274 10 S C -0.372 174.188 174.600 -0.066 0.000 1.124 10 S CA -0.720 57.381 58.200 -0.166 0.000 0.869 10 S CB 2.010 65.110 63.200 -0.167 0.000 1.105 10 S HN 1.074 nan 8.310 nan 0.000 0.472 11 I N 1.928 122.484 120.570 -0.023 0.000 2.428 11 I HA 0.296 4.467 4.170 0.001 0.000 0.289 11 I C 0.042 176.265 176.117 0.177 0.000 1.019 11 I CA -0.147 61.225 61.300 0.120 0.000 1.351 11 I CB 1.485 39.657 38.000 0.286 0.000 1.412 11 I HN 0.643 nan 8.210 nan 0.000 0.513 12 T N 7.366 121.992 114.554 0.120 0.000 2.756 12 T HA 0.421 4.772 4.350 0.001 0.000 0.290 12 T C -0.011 174.723 174.700 0.057 0.000 0.985 12 T CA -0.470 61.681 62.100 0.085 0.000 0.955 12 T CB 0.480 69.367 68.868 0.032 0.000 0.930 12 T HN 0.281 nan 8.240 nan 0.000 0.451 13 L N 5.788 127.054 121.223 0.071 0.000 2.288 13 L HA 0.403 4.744 4.340 0.001 0.000 0.283 13 L C 0.759 177.630 176.870 0.002 0.000 1.072 13 L CA -0.610 54.231 54.840 0.001 0.000 0.862 13 L CB 0.077 42.166 42.059 0.050 0.000 1.245 13 L HN 0.482 nan 8.230 nan 0.000 0.432 14 R N 2.405 122.876 120.500 -0.048 0.000 2.407 14 R HA 0.885 5.225 4.340 0.001 0.000 0.303 14 R C -0.009 176.326 176.300 0.057 0.000 0.981 14 R CA -0.613 55.488 56.100 0.002 0.000 0.905 14 R CB 1.861 32.155 30.300 -0.010 0.000 1.099 14 R HN 0.603 nan 8.270 nan 0.000 0.459 15 G N 0.710 109.565 108.800 0.092 0.000 2.341 15 G HA2 0.080 4.041 3.960 0.001 0.000 0.293 15 G HA3 0.080 4.041 3.960 0.001 0.000 0.293 15 G C -0.816 174.143 174.900 0.099 0.000 1.298 15 G CA -0.407 44.773 45.100 0.134 0.000 0.868 15 G HN 0.726 nan 8.290 nan 0.000 0.540 16 S N -0.521 115.232 115.700 0.088 0.000 2.633 16 S HA 0.629 5.100 4.470 0.001 0.000 0.257 16 S C 1.883 176.519 174.600 0.061 0.000 1.265 16 S CA 1.064 59.301 58.200 0.062 0.000 0.980 16 S CB 1.108 64.338 63.200 0.051 0.000 1.017 16 S HN 2.211 nan 8.310 nan 0.000 0.577 17 A N 0.436 123.289 122.820 0.055 0.000 1.861 17 A HA 0.075 4.395 4.320 0.001 0.000 0.212 17 A C 2.126 179.716 177.584 0.010 0.000 1.199 17 A CA 0.839 52.907 52.037 0.052 0.000 0.613 17 A CB -1.097 17.957 19.000 0.091 0.000 0.846 17 A HN 0.854 nan 8.150 nan 0.000 0.446 18 E N -0.476 119.723 120.200 -0.002 0.000 2.273 18 E HA -0.206 4.145 4.350 0.001 0.000 0.198 18 E C 1.639 178.181 176.600 -0.097 0.000 1.002 18 E CA 1.150 57.525 56.400 -0.043 0.000 0.828 18 E CB -0.269 29.413 29.700 -0.031 0.000 0.747 18 E HN 0.620 nan 8.360 nan 0.000 0.491 19 I N -0.533 119.977 120.570 -0.099 0.000 2.512 19 I HA -0.151 4.019 4.170 0.001 0.000 0.247 19 I C 2.186 178.141 176.117 -0.271 0.000 1.094 19 I CA 0.403 61.550 61.300 -0.255 0.000 1.427 19 I CB -0.048 37.849 38.000 -0.173 0.000 1.149 19 I HN -0.193 nan 8.210 nan 0.000 0.438 20 V N 1.441 121.368 119.914 0.021 0.000 2.380 20 V HA -0.350 3.771 4.120 0.001 0.000 0.251 20 V C 2.683 178.827 176.094 0.083 0.000 1.063 20 V CA 1.904 64.316 62.300 0.187 0.000 1.055 20 V CB -1.494 30.416 31.823 0.145 0.000 0.657 20 V HN 0.544 nan 8.190 nan 0.000 0.455 21 A N -0.499 122.316 122.820 -0.008 0.000 1.851 21 A HA -0.315 4.006 4.320 0.001 0.000 0.216 21 A C 2.282 179.799 177.584 -0.111 0.000 1.195 21 A CA 2.149 54.182 52.037 -0.007 0.000 0.622 21 A CB -0.670 18.305 19.000 -0.043 0.000 0.831 21 A HN 0.590 nan 8.150 nan 0.000 0.444 22 E N -1.363 118.655 120.200 -0.304 0.000 2.130 22 E HA -0.221 4.130 4.350 0.001 0.000 0.196 22 E C 1.706 177.856 176.600 -0.751 0.000 0.998 22 E CA 1.487 57.531 56.400 -0.593 0.000 0.806 22 E CB -0.222 29.099 29.700 -0.632 0.000 0.738 22 E HN 0.580 nan 8.360 nan 0.000 0.459 23 F N 0.033 119.796 119.950 -0.312 0.000 2.051 23 F HA -0.176 4.351 4.527 0.001 0.000 0.296 23 F C 2.142 177.866 175.800 -0.126 0.000 1.122 23 F CA 1.103 59.009 58.000 -0.156 0.000 1.201 23 F CB -1.183 37.786 39.000 -0.051 0.000 0.978 23 F HN 0.123 nan 8.300 nan 0.000 0.472 24 F N 0.651 120.547 119.950 -0.091 0.000 2.063 24 F HA -0.332 4.196 4.527 0.001 0.000 0.298 24 F C 2.801 178.506 175.800 -0.158 0.000 1.105 24 F CA 1.815 59.663 58.000 -0.254 0.000 1.215 24 F CB -1.274 37.608 39.000 -0.198 0.000 0.972 24 F HN -0.004 nan 8.300 nan 0.000 0.483 25 S N -0.197 115.336 115.700 -0.278 0.000 2.372 25 S HA -0.266 4.205 4.470 0.001 0.000 0.227 25 S C 2.260 176.769 174.600 -0.152 0.000 1.044 25 S CA 1.887 59.887 58.200 -0.333 0.000 1.050 25 S CB -0.867 62.122 63.200 -0.351 0.000 0.901 25 S HN 0.473 nan 8.310 nan 0.000 0.447 26 F N 1.034 120.948 119.950 -0.059 0.000 2.171 26 F HA -0.014 4.513 4.527 0.001 0.000 0.300 26 F C 2.655 178.451 175.800 -0.007 0.000 1.090 26 F CA 0.402 58.396 58.000 -0.009 0.000 1.293 26 F CB -0.716 38.323 39.000 0.066 0.000 1.013 26 F HN 0.388 nan 8.300 nan 0.000 0.486 27 G N 0.472 109.362 108.800 0.150 0.000 2.454 27 G HA2 -0.264 3.696 3.960 0.001 0.000 0.214 27 G HA3 -0.264 3.696 3.960 0.001 0.000 0.214 27 G C 1.464 176.403 174.900 0.066 0.000 1.217 27 G CA 0.693 45.867 45.100 0.123 0.000 0.799 27 G HN 0.293 nan 8.290 nan 0.000 0.538 28 I N 1.072 121.584 120.570 -0.096 0.000 2.381 28 I HA -0.221 3.950 4.170 0.001 0.000 0.255 28 I C 2.242 178.379 176.117 0.034 0.000 1.140 28 I CA 1.232 62.496 61.300 -0.058 0.000 1.404 28 I CB -0.078 37.705 38.000 -0.361 0.000 1.075 28 I HN 0.082 nan 8.210 nan 0.000 0.433 29 N N -0.389 118.325 118.700 0.023 0.000 2.092 29 N HA -0.154 4.586 4.740 0.001 0.000 0.189 29 N C 2.057 177.708 175.510 0.234 0.000 1.040 29 N CA 1.544 54.647 53.050 0.089 0.000 0.845 29 N CB -0.247 38.277 38.487 0.061 0.000 1.017 29 N HN 0.335 nan 8.380 nan 0.000 0.426 30 S N 1.060 116.872 115.700 0.186 0.000 2.374 30 S HA -0.042 4.428 4.470 0.001 0.000 0.227 30 S C 2.066 176.754 174.600 0.145 0.000 1.037 30 S CA 0.764 59.083 58.200 0.197 0.000 1.024 30 S CB -0.223 63.058 63.200 0.135 0.000 0.861 30 S HN 0.242 nan 8.310 nan 0.000 0.456 31 I N 1.062 121.635 120.570 0.005 0.000 2.226 31 I HA -0.197 3.973 4.170 0.001 0.000 0.245 31 I C 2.137 178.290 176.117 0.059 0.000 1.100 31 I CA 1.216 62.409 61.300 -0.178 0.000 1.374 31 I CB -0.698 36.997 38.000 -0.508 0.000 1.057 31 I HN 0.305 nan 8.210 nan 0.000 0.413 32 L N -0.442 120.912 121.223 0.218 0.000 2.131 32 L HA -0.249 4.091 4.340 0.001 0.000 0.210 32 L C 2.695 179.779 176.870 0.356 0.000 1.092 32 L CA 1.415 56.462 54.840 0.344 0.000 0.759 32 L CB -0.663 41.628 42.059 0.388 0.000 0.903 32 L HN 0.266 nan 8.230 nan 0.000 0.435 33 Y N 0.845 121.238 120.300 0.154 0.000 2.153 33 Y HA -0.166 4.384 4.550 0.001 0.000 0.289 33 Y C 2.651 178.444 175.900 -0.178 0.000 1.119 33 Y CA 1.304 59.202 58.100 -0.338 0.000 1.116 33 Y CB -0.220 38.051 38.460 -0.316 0.000 1.004 33 Y HN 0.109 nan 8.280 nan 0.000 0.501 34 Q N -0.227 119.504 119.800 -0.115 0.000 2.291 34 Q HA -0.091 4.250 4.340 0.001 0.000 0.205 34 Q C 1.365 177.295 176.000 -0.117 0.000 0.970 34 Q CA 0.768 56.464 55.803 -0.179 0.000 0.876 34 Q CB 0.038 28.779 28.738 0.005 0.000 0.935 34 Q HN 0.328 nan 8.270 nan 0.000 0.455 35 R N -0.444 120.034 120.500 -0.037 0.000 2.359 35 R HA 0.126 4.467 4.340 0.001 0.000 0.231 35 R C 1.017 177.317 176.300 0.001 0.000 0.913 35 R CA 0.540 56.661 56.100 0.036 0.000 1.075 35 R CB 0.125 30.509 30.300 0.141 0.000 1.087 35 R HN 0.356 nan 8.270 nan 0.000 0.515 36 G N 2.048 110.790 108.800 -0.096 0.000 2.212 36 G HA2 -0.290 3.671 3.960 0.001 0.000 0.267 36 G HA3 -0.290 3.671 3.960 0.001 0.000 0.267 36 G C 1.054 175.963 174.900 0.015 0.000 1.002 36 G CA 0.480 45.524 45.100 -0.093 0.000 0.729 36 G HN 0.229 nan 8.290 nan 0.000 0.517 37 I N -0.946 119.683 120.570 0.098 0.000 2.068 37 I HA -0.124 4.047 4.170 0.001 0.000 0.238 37 I C 1.718 177.899 176.117 0.108 0.000 1.046 37 I CA 1.248 62.628 61.300 0.134 0.000 1.306 37 I CB -1.188 36.940 38.000 0.213 0.000 1.023 37 I HN 0.264 nan 8.210 nan 0.000 0.399 38 Y N 0.544 120.924 120.300 0.133 0.000 2.432 38 Y HA 0.343 4.894 4.550 0.001 0.000 0.322 38 Y C -1.680 174.280 175.900 0.101 0.000 1.246 38 Y CA -2.519 55.696 58.100 0.190 0.000 1.268 38 Y CB -0.317 38.393 38.460 0.417 0.000 1.276 38 Y HN -0.024 nan 8.280 nan 0.000 0.499 39 P HA 0.049 nan 4.420 nan 0.000 0.280 39 P C 0.135 177.471 177.300 0.060 0.000 1.278 39 P CA 0.378 63.544 63.100 0.111 0.000 0.787 39 P CB 0.602 32.383 31.700 0.135 0.000 1.163 40 S N -0.284 115.437 115.700 0.036 0.000 2.388 40 S HA -0.098 4.372 4.470 0.001 0.000 0.223 40 S C 1.448 176.152 174.600 0.173 0.000 1.034 40 S CA 0.721 58.974 58.200 0.089 0.000 0.963 40 S CB -0.680 62.568 63.200 0.080 0.000 0.827 40 S HN 0.627 nan 8.310 nan 0.000 0.481 41 E N 1.719 122.010 120.200 0.151 0.000 2.472 41 E HA -0.086 4.265 4.350 0.001 0.000 0.200 41 E C 1.058 177.785 176.600 0.212 0.000 1.046 41 E CA 0.906 57.396 56.400 0.150 0.000 0.871 41 E CB -0.999 28.763 29.700 0.104 0.000 0.806 41 E HN 0.369 nan 8.360 nan 0.000 0.533 42 T N 0.639 115.395 114.554 0.338 0.000 2.867 42 T HA -0.018 4.332 4.350 0.001 0.000 0.268 42 T C 0.384 175.330 174.700 0.410 0.000 1.057 42 T CA 0.843 63.196 62.100 0.422 0.000 1.136 42 T CB -0.161 69.112 68.868 0.675 0.000 0.874 42 T HN 0.063 nan 8.240 nan 0.000 0.466 43 F N 0.605 120.582 119.950 0.044 0.000 2.403 43 F HA 0.679 5.207 4.527 0.001 0.000 0.326 43 F C 0.775 176.536 175.800 -0.064 0.000 1.099 43 F CA -1.547 56.431 58.000 -0.036 0.000 1.036 43 F CB 0.809 39.747 39.000 -0.103 0.000 1.336 43 F HN -0.232 nan 8.300 nan 0.000 0.497 44 T N -0.409 114.197 114.554 0.087 0.000 2.802 44 T HA 0.504 4.855 4.350 0.001 0.000 0.311 44 T C -1.249 173.431 174.700 -0.033 0.000 1.405 44 T CA -0.914 61.193 62.100 0.011 0.000 1.016 44 T CB 1.057 69.922 68.868 -0.006 0.000 1.352 44 T HN 0.517 nan 8.240 nan 0.000 0.498 45 R N 1.230 121.704 120.500 -0.044 0.000 2.357 45 R HA 0.665 5.006 4.340 0.001 0.000 0.296 45 R C -0.392 175.877 176.300 -0.051 0.000 1.052 45 R CA -0.755 55.309 56.100 -0.060 0.000 0.988 45 R CB 1.372 31.639 30.300 -0.056 0.000 1.025 45 R HN 0.430 nan 8.270 nan 0.000 0.469 46 V N 0.963 120.839 119.914 -0.063 0.000 2.789 46 V HA 0.432 4.553 4.120 0.001 0.000 0.311 46 V C -1.077 174.979 176.094 -0.064 0.000 1.073 46 V CA -0.866 61.404 62.300 -0.051 0.000 0.921 46 V CB 1.986 33.787 31.823 -0.037 0.000 1.009 46 V HN 0.919 nan 8.190 nan 0.000 0.426 47 Q N 3.736 123.507 119.800 -0.048 0.000 2.312 47 Q HA 0.748 5.089 4.340 0.001 0.000 0.263 47 Q C -1.061 174.918 176.000 -0.036 0.000 0.995 47 Q CA -0.784 54.991 55.803 -0.047 0.000 0.853 47 Q CB 2.286 31.002 28.738 -0.037 0.000 1.300 47 Q HN 0.851 nan 8.270 nan 0.000 0.448 48 K N 2.535 122.929 120.400 -0.011 0.000 2.543 48 K HA 0.246 4.566 4.320 0.001 0.000 0.255 48 K C -1.535 175.162 176.600 0.162 0.000 0.934 48 K CA -0.622 55.670 56.287 0.008 0.000 0.810 48 K CB 1.117 33.691 32.500 0.124 0.000 1.315 48 K HN 0.722 nan 8.250 nan 0.000 0.433 49 Y N 1.470 121.777 120.300 0.011 0.000 4.272 49 Y HA -0.269 4.281 4.550 0.001 0.000 0.232 49 Y C 0.939 176.845 175.900 0.009 0.000 1.149 49 Y CA 1.243 59.358 58.100 0.024 0.000 1.961 49 Y CB -1.918 36.576 38.460 0.057 0.000 1.611 49 Y HN 1.085 nan 8.280 nan 0.000 0.682 50 G N -0.828 108.016 108.800 0.073 0.000 2.184 50 G HA2 -0.321 3.639 3.960 0.001 0.000 0.264 50 G HA3 -0.321 3.639 3.960 0.001 0.000 0.264 50 G C 0.077 175.002 174.900 0.041 0.000 0.975 50 G CA 0.417 45.544 45.100 0.046 0.000 0.642 50 G HN 0.491 nan 8.290 nan 0.000 0.536 51 L N 0.134 121.387 121.223 0.050 0.000 2.332 51 L HA 0.678 5.019 4.340 0.001 0.000 0.269 51 L C 0.539 177.389 176.870 -0.033 0.000 1.016 51 L CA -0.916 53.929 54.840 0.009 0.000 0.809 51 L CB 1.911 43.974 42.059 0.007 0.000 1.280 51 L HN 0.059 nan 8.230 nan 0.000 0.447 52 T N 2.438 116.961 114.554 -0.052 0.000 2.837 52 T HA 0.647 4.998 4.350 0.001 0.000 0.285 52 T C -0.410 174.217 174.700 -0.123 0.000 0.984 52 T CA -0.319 61.737 62.100 -0.074 0.000 1.049 52 T CB 0.902 69.738 68.868 -0.053 0.000 0.947 52 T HN 0.237 nan 8.240 nan 0.000 0.472 53 L N 2.982 124.107 121.223 -0.163 0.000 2.401 53 L HA 0.521 4.861 4.340 0.001 0.000 0.266 53 L C -1.208 175.572 176.870 -0.151 0.000 0.991 53 L CA -1.215 53.491 54.840 -0.224 0.000 0.818 53 L CB 1.977 43.744 42.059 -0.487 0.000 1.321 53 L HN 0.326 nan 8.230 nan 0.000 0.413 54 L N 3.461 124.613 121.223 -0.118 0.000 2.276 54 L HA 0.636 4.977 4.340 0.001 0.000 0.286 54 L C -0.119 176.749 176.870 -0.003 0.000 1.061 54 L CA -0.120 54.671 54.840 -0.083 0.000 0.807 54 L CB 1.538 43.488 42.059 -0.183 0.000 1.177 54 L HN 0.364 nan 8.230 nan 0.000 0.429 55 V N 0.031 119.924 119.914 -0.035 0.000 3.114 55 V HA 0.695 4.815 4.120 0.001 0.000 0.308 55 V C -0.257 175.600 176.094 -0.395 0.000 1.168 55 V CA -0.620 61.599 62.300 -0.134 0.000 1.015 55 V CB 1.852 33.640 31.823 -0.058 0.000 1.050 55 V HN 0.674 nan 8.190 nan 0.000 0.433 56 T N 1.080 115.230 114.554 -0.673 0.000 2.849 56 T HA 0.548 4.899 4.350 0.001 0.000 0.284 56 T C 0.842 175.268 174.700 -0.455 0.000 1.004 56 T CA 0.557 62.081 62.100 -0.961 0.000 1.021 56 T CB 1.127 69.349 68.868 -1.077 0.000 1.013 56 T HN 1.634 nan 8.240 nan 0.000 0.527 57 T N -0.276 114.074 114.554 -0.340 0.000 3.209 57 T HA 0.230 4.581 4.350 0.001 0.000 0.295 57 T C -0.136 174.486 174.700 -0.131 0.000 0.977 57 T CA -0.491 61.503 62.100 -0.176 0.000 0.922 57 T CB 0.056 68.871 68.868 -0.090 0.000 1.152 57 T HN 0.493 nan 8.240 nan 0.000 0.527 58 D N 1.628 121.922 120.400 -0.176 0.000 2.339 58 D HA 0.197 4.838 4.640 0.001 0.000 0.256 58 D C 1.204 177.434 176.300 -0.117 0.000 1.214 58 D CA -0.690 53.259 54.000 -0.084 0.000 0.877 58 D CB 0.894 41.684 40.800 -0.017 0.000 1.111 58 D HN 0.030 nan 8.370 nan 0.000 0.478 59 L N 4.351 125.528 121.223 -0.077 0.000 2.081 59 L HA -0.183 4.157 4.340 0.001 0.000 0.212 59 L C 2.044 178.831 176.870 -0.140 0.000 1.080 59 L CA 1.621 56.403 54.840 -0.098 0.000 0.754 59 L CB -0.393 41.626 42.059 -0.066 0.000 0.893 59 L HN 0.508 nan 8.230 nan 0.000 0.433 60 E N -0.792 119.331 120.200 -0.127 0.000 2.035 60 E HA -0.304 4.046 4.350 0.001 0.000 0.204 60 E C 2.179 178.531 176.600 -0.415 0.000 1.025 60 E CA 1.550 57.801 56.400 -0.248 0.000 0.835 60 E CB -0.906 28.722 29.700 -0.120 0.000 0.764 60 E HN 0.299 nan 8.360 nan 0.000 0.457 61 L N 1.409 122.444 121.223 -0.313 0.000 2.012 61 L HA -0.174 4.167 4.340 0.001 0.000 0.210 61 L C 2.418 179.135 176.870 -0.255 0.000 1.073 61 L CA 1.469 56.122 54.840 -0.311 0.000 0.748 61 L CB -0.850 41.005 42.059 -0.341 0.000 0.891 61 L HN 0.150 nan 8.230 nan 0.000 0.431 62 I N -1.005 119.427 120.570 -0.230 0.000 2.127 62 I HA -0.385 3.785 4.170 0.001 0.000 0.241 62 I C 2.457 178.472 176.117 -0.170 0.000 1.075 62 I CA 1.475 62.664 61.300 -0.186 0.000 1.334 62 I CB -0.682 37.221 38.000 -0.162 0.000 1.040 62 I HN 0.251 nan 8.210 nan 0.000 0.405 63 K N 0.260 120.553 120.400 -0.178 0.000 2.015 63 K HA -0.281 4.040 4.320 0.001 0.000 0.216 63 K C 2.266 178.764 176.600 -0.171 0.000 1.052 63 K CA 2.375 58.563 56.287 -0.165 0.000 0.937 63 K CB -0.526 31.871 32.500 -0.172 0.000 0.719 63 K HN 0.252 nan 8.250 nan 0.000 0.446 64 Y N 1.340 121.419 120.300 -0.368 0.000 2.092 64 Y HA -0.183 4.367 4.550 0.001 0.000 0.282 64 Y C 1.937 177.688 175.900 -0.248 0.000 1.126 64 Y CA 1.424 59.310 58.100 -0.357 0.000 1.111 64 Y CB -0.303 37.794 38.460 -0.606 0.000 0.987 64 Y HN -0.017 nan 8.280 nan 0.000 0.489 65 L N 0.707 121.866 121.223 -0.107 0.000 2.189 65 L HA -0.309 4.032 4.340 0.001 0.000 0.214 65 L C 2.305 179.084 176.870 -0.151 0.000 1.097 65 L CA 1.583 56.348 54.840 -0.126 0.000 0.764 65 L CB -0.697 41.298 42.059 -0.107 0.000 0.900 65 L HN 0.503 nan 8.230 nan 0.000 0.436 66 N N 0.192 118.795 118.700 -0.163 0.000 2.092 66 N HA -0.194 4.547 4.740 0.001 0.000 0.189 66 N C 1.647 177.076 175.510 -0.135 0.000 1.040 66 N CA 1.226 54.193 53.050 -0.139 0.000 0.845 66 N CB -0.027 38.381 38.487 -0.131 0.000 1.017 66 N HN 0.242 nan 8.380 nan 0.000 0.426 67 N N 1.216 119.819 118.700 -0.162 0.000 2.094 67 N HA -0.141 4.599 4.740 0.001 0.000 0.191 67 N C 1.743 177.233 175.510 -0.033 0.000 1.023 67 N CA 0.860 53.841 53.050 -0.114 0.000 0.857 67 N CB -0.570 37.824 38.487 -0.155 0.000 1.013 67 N HN 0.103 nan 8.380 nan 0.000 0.426 68 V N -0.467 119.380 119.914 -0.113 0.000 2.427 68 V HA -0.097 4.024 4.120 0.001 0.000 0.248 68 V C 2.077 178.177 176.094 0.009 0.000 1.051 68 V CA 1.357 63.675 62.300 0.030 0.000 1.048 68 V CB -0.242 31.548 31.823 -0.054 0.000 0.666 68 V HN 0.179 nan 8.190 nan 0.000 0.456 69 V N -0.025 119.880 119.914 -0.015 0.000 2.591 69 V HA -0.083 4.037 4.120 0.001 0.000 0.249 69 V C 2.629 178.677 176.094 -0.077 0.000 1.053 69 V CA 1.759 64.063 62.300 0.006 0.000 1.068 69 V CB -0.468 31.351 31.823 -0.007 0.000 0.689 69 V HN 0.554 nan 8.190 nan 0.000 0.462 70 E N -0.099 120.034 120.200 -0.112 0.000 2.072 70 E HA -0.249 4.102 4.350 0.001 0.000 0.191 70 E C 2.173 178.628 176.600 -0.243 0.000 0.985 70 E CA 1.284 57.594 56.400 -0.149 0.000 0.801 70 E CB -0.309 29.314 29.700 -0.130 0.000 0.750 70 E HN 0.577 nan 8.360 nan 0.000 0.452 71 Q N 0.517 120.129 119.800 -0.313 0.000 2.226 71 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 71 Q C 1.943 177.407 176.000 -0.893 0.000 0.975 71 Q CA 0.689 56.081 55.803 -0.685 0.000 0.866 71 Q CB -0.189 28.050 28.738 -0.833 0.000 0.915 71 Q HN 0.219 nan 8.270 nan 0.000 0.440 72 L N 0.124 121.100 121.223 -0.411 0.000 2.127 72 L HA 0.053 4.393 4.340 0.001 0.000 0.203 72 L C 2.071 178.902 176.870 -0.066 0.000 1.080 72 L CA 1.732 56.500 54.840 -0.121 0.000 0.768 72 L CB -0.554 41.522 42.059 0.027 0.000 0.924 72 L HN 0.146 nan 8.230 nan 0.000 0.444 73 K N -0.694 119.645 120.400 -0.102 0.000 2.160 73 K HA -0.264 4.057 4.320 0.001 0.000 0.206 73 K C 1.658 178.224 176.600 -0.057 0.000 1.047 73 K CA 1.978 58.224 56.287 -0.069 0.000 0.930 73 K CB -0.107 32.333 32.500 -0.101 0.000 0.720 73 K HN 0.432 nan 8.250 nan 0.000 0.450 74 D N -0.446 119.853 120.400 -0.168 0.000 2.107 74 D HA -0.124 4.517 4.640 0.001 0.000 0.204 74 D C 1.511 177.892 176.300 0.135 0.000 0.978 74 D CA 0.973 54.878 54.000 -0.159 0.000 0.852 74 D CB -0.129 40.448 40.800 -0.372 0.000 1.008 74 D HN 0.255 nan 8.370 nan 0.000 0.458 75 W N 0.837 122.174 121.300 0.060 0.000 2.336 75 W HA -0.118 4.542 4.660 0.001 0.000 0.277 75 W C 2.070 178.628 176.519 0.065 0.000 1.211 75 W CA 0.433 57.809 57.345 0.052 0.000 1.187 75 W CB -0.969 28.464 29.460 -0.045 0.000 1.132 75 W HN 0.180 nan 8.180 nan 0.000 0.562 76 L N -0.759 120.628 121.223 0.274 0.000 2.179 76 L HA -0.190 4.150 4.340 0.001 0.000 0.208 76 L C 2.453 179.413 176.870 0.151 0.000 1.096 76 L CA 1.017 55.958 54.840 0.168 0.000 0.779 76 L CB -1.015 41.112 42.059 0.114 0.000 0.922 76 L HN 0.031 nan 8.230 nan 0.000 0.443 77 Y N 1.199 121.513 120.300 0.024 0.000 2.651 77 Y HA -0.203 4.347 4.550 0.001 0.000 0.293 77 Y C 1.665 177.577 175.900 0.020 0.000 1.151 77 Y CA 0.906 59.013 58.100 0.011 0.000 1.362 77 Y CB -0.555 37.902 38.460 -0.005 0.000 0.973 77 Y HN 0.194 nan 8.280 nan 0.000 0.561 78 K N -1.193 118.975 120.400 -0.388 0.000 2.477 78 K HA 0.345 4.666 4.320 0.001 0.000 0.208 78 K C 0.059 176.565 176.600 -0.158 0.000 1.117 78 K CA 0.262 56.304 56.287 -0.409 0.000 1.039 78 K CB -0.401 31.763 32.500 -0.560 0.000 0.937 78 K HN 0.219 nan 8.250 nan 0.000 0.570 79 c N 1.537 120.098 118.600 -0.064 0.000 4.533 79 c HA -0.116 4.455 4.570 0.001 0.000 0.304 79 c C 1.230 175.305 174.090 -0.025 0.000 1.316 79 c CA 0.568 56.881 56.329 -0.028 0.000 2.053 79 c CB -3.039 39.446 42.510 -0.042 0.000 1.242 79 c HN 0.670 nan 8.230 nan 0.000 0.758 80 S N -1.503 114.195 115.700 -0.004 0.000 2.503 80 S HA 0.184 4.655 4.470 0.001 0.000 0.217 80 S C 0.697 175.270 174.600 -0.045 0.000 0.999 80 S CA 0.660 58.843 58.200 -0.029 0.000 0.914 80 S CB 0.551 63.736 63.200 -0.023 0.000 0.782 80 S HN 0.850 nan 8.310 nan 0.000 0.520 81 V N 2.748 122.659 119.914 -0.006 0.000 2.370 81 V HA 0.310 4.431 4.120 0.001 0.000 0.279 81 V C 0.284 176.384 176.094 0.011 0.000 1.029 81 V CA -0.442 61.852 62.300 -0.011 0.000 0.870 81 V CB 1.442 33.276 31.823 0.019 0.000 0.984 81 V HN 0.294 nan 8.190 nan 0.000 0.451 82 Q N 5.199 125.012 119.800 0.022 0.000 2.107 82 Q HA 0.179 4.519 4.340 0.001 0.000 0.195 82 Q C 0.060 176.074 176.000 0.024 0.000 0.964 82 Q CA 0.829 56.642 55.803 0.017 0.000 0.833 82 Q CB 0.274 29.017 28.738 0.008 0.000 0.910 82 Q HN 0.827 nan 8.270 nan 0.000 0.465 83 K N -0.150 120.287 120.400 0.063 0.000 2.523 83 K HA 0.509 4.830 4.320 0.001 0.000 0.257 83 K C -1.427 175.275 176.600 0.170 0.000 0.932 83 K CA -0.559 55.770 56.287 0.069 0.000 0.812 83 K CB 1.588 34.067 32.500 -0.035 0.000 1.326 83 K HN -0.087 nan 8.250 nan 0.000 0.433 84 L N 2.202 123.504 121.223 0.133 0.000 2.309 84 L HA 0.634 4.975 4.340 0.001 0.000 0.282 84 L C -0.774 176.248 176.870 0.253 0.000 1.036 84 L CA -1.401 53.528 54.840 0.148 0.000 0.806 84 L CB 1.818 43.806 42.059 -0.118 0.000 1.220 84 L HN 0.407 nan 8.230 nan 0.000 0.429 85 V N 3.539 123.617 119.914 0.273 0.000 2.577 85 V HA 0.340 4.461 4.120 0.001 0.000 0.303 85 V C -0.172 176.049 176.094 0.212 0.000 1.042 85 V CA -0.622 61.810 62.300 0.220 0.000 0.872 85 V CB 2.499 34.431 31.823 0.180 0.000 0.998 85 V HN 0.428 nan 8.190 nan 0.000 0.423 86 V N 5.619 125.660 119.914 0.211 0.000 2.439 86 V HA 0.430 4.550 4.120 0.001 0.000 0.282 86 V C -0.175 175.900 176.094 -0.031 0.000 1.039 86 V CA -0.245 62.112 62.300 0.094 0.000 0.913 86 V CB 1.965 33.860 31.823 0.120 0.000 0.983 86 V HN 0.647 nan 8.190 nan 0.000 0.460 87 V N 7.248 127.069 119.914 -0.154 0.000 2.276 87 V HA 0.395 4.516 4.120 0.001 0.000 0.268 87 V C 0.040 176.005 176.094 -0.214 0.000 1.032 87 V CA -0.395 61.827 62.300 -0.130 0.000 0.810 87 V CB 0.957 32.744 31.823 -0.060 0.000 1.060 87 V HN 0.668 nan 8.190 nan 0.000 0.446 88 I N 4.491 124.922 120.570 -0.231 0.000 2.494 88 I HA 0.237 4.408 4.170 0.001 0.000 0.289 88 I C 0.674 176.771 176.117 -0.033 0.000 1.106 88 I CA 0.804 62.011 61.300 -0.154 0.000 1.369 88 I CB 0.525 38.511 38.000 -0.023 0.000 1.410 88 I HN 0.697 nan 8.210 nan 0.000 0.523 89 S N 4.931 120.626 115.700 -0.008 0.000 2.570 89 S HA 0.384 4.855 4.470 0.001 0.000 0.286 89 S C -0.441 174.174 174.600 0.025 0.000 1.099 89 S CA -1.121 57.084 58.200 0.007 0.000 0.913 89 S CB 1.894 65.094 63.200 -0.000 0.000 1.085 89 S HN 0.585 nan 8.310 nan 0.000 0.480 90 N N 0.329 119.042 118.700 0.021 0.000 2.412 90 N HA 0.014 4.754 4.740 0.001 0.000 0.254 90 N C 0.545 176.065 175.510 0.017 0.000 1.232 90 N CA -0.197 52.865 53.050 0.020 0.000 0.880 90 N CB 0.515 39.011 38.487 0.015 0.000 1.076 90 N HN 0.741 nan 8.380 nan 0.000 0.458 91 I N 3.256 123.834 120.570 0.014 0.000 2.584 91 I HA -0.039 4.131 4.170 0.001 0.000 0.255 91 I C 1.659 177.780 176.117 0.007 0.000 1.145 91 I CA 1.249 62.555 61.300 0.009 0.000 1.462 91 I CB 0.038 38.039 38.000 0.002 0.000 1.102 91 I HN 0.662 nan 8.210 nan 0.000 0.433 92 E N -0.951 119.253 120.200 0.006 0.000 2.099 92 E HA -0.079 4.271 4.350 0.001 0.000 0.191 92 E C 2.123 178.727 176.600 0.007 0.000 0.962 92 E CA 0.918 57.321 56.400 0.005 0.000 0.826 92 E CB -0.366 29.336 29.700 0.003 0.000 0.788 92 E HN 0.318 nan 8.360 nan 0.000 0.461 93 S N -0.587 115.117 115.700 0.007 0.000 2.377 93 S HA -0.200 4.270 4.470 0.001 0.000 0.224 93 S C 1.748 176.353 174.600 0.008 0.000 1.042 93 S CA 2.494 60.699 58.200 0.007 0.000 1.086 93 S CB -0.549 62.656 63.200 0.007 0.000 0.995 93 S HN 0.563 nan 8.310 nan 0.000 0.428 94 G N 0.691 109.496 108.800 0.010 0.000 2.308 94 G HA2 -0.271 3.690 3.960 0.001 0.000 0.221 94 G HA3 -0.271 3.690 3.960 0.001 0.000 0.221 94 G C -0.002 174.903 174.900 0.008 0.000 1.032 94 G CA 0.390 45.496 45.100 0.011 0.000 0.623 94 G HN 0.908 nan 8.290 nan 0.000 0.506 95 E N 1.893 122.096 120.200 0.006 0.000 2.529 95 E HA 0.383 4.733 4.350 0.001 0.000 0.259 95 E C 0.586 177.187 176.600 0.001 0.000 0.966 95 E CA -0.193 56.209 56.400 0.003 0.000 0.937 95 E CB 1.036 30.737 29.700 0.001 0.000 0.923 95 E HN 0.418 nan 8.360 nan 0.000 0.468 96 V N 4.333 124.244 119.914 -0.004 0.000 3.096 96 V HA -0.061 4.059 4.120 0.001 0.000 0.306 96 V C 1.218 177.307 176.094 -0.009 0.000 1.088 96 V CA 0.109 62.402 62.300 -0.010 0.000 1.129 96 V CB 0.558 32.370 31.823 -0.019 0.000 1.014 96 V HN 0.773 nan 8.190 nan 0.000 0.486 97 L N 1.093 122.312 121.223 -0.007 0.000 2.730 97 L HA 0.388 4.729 4.340 0.001 0.000 0.236 97 L C 0.463 177.325 176.870 -0.013 0.000 1.061 97 L CA 0.246 55.087 54.840 0.002 0.000 0.898 97 L CB 0.393 42.469 42.059 0.029 0.000 1.270 97 L HN 0.952 nan 8.230 nan 0.000 0.500 98 E N -0.310 119.871 120.200 -0.032 0.000 2.419 98 E HA 0.357 4.707 4.350 0.001 0.000 0.285 98 E C -1.269 175.258 176.600 -0.122 0.000 1.079 98 E CA -0.852 55.488 56.400 -0.100 0.000 0.864 98 E CB 1.368 31.014 29.700 -0.091 0.000 1.216 98 E HN -0.039 nan 8.360 nan 0.000 0.428 99 R N 1.454 121.817 120.500 -0.229 0.000 2.562 99 R HA 0.462 4.803 4.340 0.001 0.000 0.298 99 R C -1.321 174.771 176.300 -0.347 0.000 0.961 99 R CA -0.753 55.240 56.100 -0.178 0.000 0.881 99 R CB 1.512 31.734 30.300 -0.130 0.000 1.159 99 R HN 0.522 nan 8.270 nan 0.000 0.450 100 W N 2.236 123.444 121.300 -0.154 0.000 2.362 100 W HA 0.302 4.963 4.660 0.001 0.000 0.316 100 W C -0.087 176.219 176.519 -0.354 0.000 1.024 100 W CA -0.474 56.722 57.345 -0.247 0.000 1.270 100 W CB 1.475 30.820 29.460 -0.191 0.000 1.273 100 W HN 0.347 nan 8.180 nan 0.000 0.424 101 Q N 2.957 122.601 119.800 -0.261 0.000 2.307 101 Q HA 0.524 4.864 4.340 0.001 0.000 0.262 101 Q C -1.508 174.278 176.000 -0.357 0.000 0.961 101 Q CA -0.641 55.026 55.803 -0.228 0.000 0.882 101 Q CB 0.963 29.608 28.738 -0.155 0.000 1.264 101 Q HN 0.344 nan 8.270 nan 0.000 0.446 102 F N 2.788 122.802 119.950 0.107 0.000 2.402 102 F HA 0.335 4.863 4.527 0.001 0.000 0.355 102 F C -0.156 175.652 175.800 0.014 0.000 1.123 102 F CA -0.840 57.208 58.000 0.080 0.000 1.021 102 F CB 1.310 40.371 39.000 0.101 0.000 1.160 102 F HN 0.414 nan 8.300 nan 0.000 0.451 103 D N 4.342 124.839 120.400 0.162 0.000 2.210 103 D HA 0.370 5.010 4.640 0.001 0.000 0.249 103 D C 0.057 176.405 176.300 0.081 0.000 1.078 103 D CA 0.028 54.072 54.000 0.074 0.000 0.875 103 D CB 2.161 42.976 40.800 0.024 0.000 1.175 103 D HN 0.350 nan 8.370 nan 0.000 0.440 104 I N 1.471 122.070 120.570 0.048 0.000 2.359 104 I HA 0.097 4.268 4.170 0.001 0.000 0.294 104 I C 0.265 176.397 176.117 0.025 0.000 0.987 104 I CA -0.544 60.779 61.300 0.039 0.000 1.225 104 I CB 1.429 39.446 38.000 0.029 0.000 1.366 104 I HN 0.139 nan 8.210 nan 0.000 0.466 105 E N 5.176 125.392 120.200 0.027 0.000 2.267 105 E HA 0.200 4.550 4.350 0.001 0.000 0.241 105 E C -1.170 175.443 176.600 0.023 0.000 0.950 105 E CA -0.288 56.123 56.400 0.019 0.000 0.776 105 E CB 0.792 30.502 29.700 0.015 0.000 1.207 105 E HN 0.535 nan 8.360 nan 0.000 0.436 106 c N 4.146 122.755 118.600 0.015 0.000 2.394 106 c HA 0.406 4.977 4.570 0.001 0.000 0.362 106 c C -0.723 173.373 174.090 0.009 0.000 1.268 106 c CA -0.591 55.748 56.329 0.016 0.000 1.828 106 c CB -0.720 41.795 42.510 0.007 0.000 2.442 106 c HN 0.585 nan 8.230 nan 0.000 0.549 107 D N 4.882 125.293 120.400 0.019 0.000 2.381 107 D HA 0.295 4.935 4.640 0.001 0.000 0.235 107 D C -0.309 175.997 176.300 0.009 0.000 1.068 107 D CA -0.080 53.927 54.000 0.013 0.000 0.832 107 D CB 1.007 41.821 40.800 0.024 0.000 1.101 107 D HN 0.548 nan 8.370 nan 0.000 0.515 108 K N 1.214 121.607 120.400 -0.011 0.000 2.440 108 K HA 0.383 4.703 4.320 0.001 0.000 0.270 108 K C 0.524 177.124 176.600 0.001 0.000 0.980 108 K CA 0.093 56.364 56.287 -0.026 0.000 0.953 108 K CB 0.397 32.866 32.500 -0.052 0.000 0.925 108 K HN 0.572 nan 8.250 nan 0.000 0.497 121 Q N 0.874 120.726 119.800 0.086 0.000 2.250 121 Q HA 0.145 4.486 4.340 0.001 0.000 0.200 121 Q C 1.809 177.875 176.000 0.110 0.000 0.941 121 Q CA 1.278 57.155 55.803 0.124 0.000 0.872 121 Q CB -0.271 28.543 28.738 0.128 0.000 0.965 121 Q HN 0.570 nan 8.270 nan 0.000 0.480 122 K N 0.992 121.439 120.400 0.078 0.000 2.173 122 K HA -0.196 4.125 4.320 0.001 0.000 0.207 122 K C 1.599 178.236 176.600 0.063 0.000 1.046 122 K CA 1.716 58.041 56.287 0.064 0.000 0.929 122 K CB -0.605 31.923 32.500 0.047 0.000 0.720 122 K HN 0.337 nan 8.250 nan 0.000 0.453 123 A N 1.009 123.869 122.820 0.066 0.000 1.835 123 A HA -0.113 4.208 4.320 0.001 0.000 0.215 123 A C 2.264 179.891 177.584 0.073 0.000 1.199 123 A CA 1.923 53.997 52.037 0.062 0.000 0.615 123 A CB -0.810 18.229 19.000 0.065 0.000 0.838 123 A HN 0.350 nan 8.150 nan 0.000 0.444 124 I N -0.428 120.202 120.570 0.100 0.000 2.151 124 I HA -0.364 3.806 4.170 0.001 0.000 0.243 124 I C 2.816 178.988 176.117 0.093 0.000 1.080 124 I CA 1.727 63.100 61.300 0.123 0.000 1.339 124 I CB -0.872 37.147 38.000 0.032 0.000 1.039 124 I HN 0.465 nan 8.210 nan 0.000 0.409 125 Q N 0.800 120.650 119.800 0.083 0.000 2.082 125 Q HA -0.287 4.053 4.340 0.001 0.000 0.211 125 Q C 1.944 177.973 176.000 0.049 0.000 1.002 125 Q CA 2.271 58.120 55.803 0.076 0.000 0.868 125 Q CB -0.378 28.408 28.738 0.080 0.000 0.931 125 Q HN 0.548 nan 8.270 nan 0.000 0.414 126 D N 0.052 120.473 120.400 0.035 0.000 2.117 126 D HA -0.135 4.506 4.640 0.001 0.000 0.197 126 D C 1.882 178.170 176.300 -0.020 0.000 0.987 126 D CA 0.776 54.783 54.000 0.012 0.000 0.829 126 D CB -0.139 40.668 40.800 0.012 0.000 0.961 126 D HN 0.170 nan 8.370 nan 0.000 0.460 127 E N 0.697 120.868 120.200 -0.048 0.000 2.023 127 E HA -0.144 4.207 4.350 0.001 0.000 0.196 127 E C 2.480 178.951 176.600 -0.216 0.000 1.003 127 E CA 0.462 56.752 56.400 -0.184 0.000 0.809 127 E CB -0.457 29.053 29.700 -0.318 0.000 0.755 127 E HN 0.370 nan 8.360 nan 0.000 0.449 128 I N 0.750 121.269 120.570 -0.085 0.000 2.113 128 I HA -0.351 3.820 4.170 0.001 0.000 0.242 128 I C 2.640 178.771 176.117 0.023 0.000 1.064 128 I CA 1.441 62.774 61.300 0.055 0.000 1.320 128 I CB -0.625 37.490 38.000 0.191 0.000 1.028 128 I HN 0.103 nan 8.210 nan 0.000 0.406 129 R N 1.000 121.510 120.500 0.017 0.000 2.115 129 R HA -0.232 4.109 4.340 0.001 0.000 0.239 129 R C 2.629 178.940 176.300 0.019 0.000 1.133 129 R CA 2.432 58.543 56.100 0.019 0.000 0.935 129 R CB -0.768 29.542 30.300 0.016 0.000 0.853 129 R HN 0.534 nan 8.270 nan 0.000 0.433 130 S N 0.350 116.049 115.700 -0.001 0.000 2.387 130 S HA -0.139 4.331 4.470 0.001 0.000 0.230 130 S C 2.119 176.739 174.600 0.033 0.000 1.035 130 S CA 1.757 59.962 58.200 0.008 0.000 1.014 130 S CB -0.488 62.704 63.200 -0.014 0.000 0.836 130 S HN 0.134 nan 8.310 nan 0.000 0.466 131 V N 2.300 122.229 119.914 0.025 0.000 2.229 131 V HA -0.100 4.021 4.120 0.001 0.000 0.243 131 V C 2.620 178.797 176.094 0.139 0.000 1.042 131 V CA 1.692 64.048 62.300 0.094 0.000 1.000 131 V CB -0.710 31.159 31.823 0.076 0.000 0.637 131 V HN 0.459 nan 8.190 nan 0.000 0.446 132 I N 0.262 120.901 120.570 0.115 0.000 2.194 132 I HA -0.255 3.916 4.170 0.001 0.000 0.246 132 I C 2.547 178.724 176.117 0.100 0.000 1.093 132 I CA 1.757 63.124 61.300 0.111 0.000 1.355 132 I CB -1.482 36.564 38.000 0.076 0.000 1.046 132 I HN 0.351 nan 8.210 nan 0.000 0.413 133 R N 0.740 121.286 120.500 0.076 0.000 2.081 133 R HA -0.197 4.144 4.340 0.001 0.000 0.235 133 R C 2.310 178.660 176.300 0.084 0.000 1.131 133 R CA 1.526 57.665 56.100 0.066 0.000 0.960 133 R CB -0.053 30.275 30.300 0.046 0.000 0.856 133 R HN 0.480 nan 8.270 nan 0.000 0.436 134 Q N 0.299 120.161 119.800 0.103 0.000 1.975 134 Q HA -0.197 4.144 4.340 0.001 0.000 0.205 134 Q C 2.298 178.409 176.000 0.185 0.000 0.990 134 Q CA 2.083 57.962 55.803 0.126 0.000 0.845 134 Q CB -0.265 28.554 28.738 0.136 0.000 0.913 134 Q HN 0.391 nan 8.270 nan 0.000 0.420 135 I N 0.563 121.284 120.570 0.252 0.000 2.143 135 I HA -0.385 3.785 4.170 0.001 0.000 0.245 135 I C 2.339 178.626 176.117 0.283 0.000 1.068 135 I CA 1.523 63.034 61.300 0.351 0.000 1.326 135 I CB -0.543 37.587 38.000 0.218 0.000 1.028 135 I HN 0.308 nan 8.210 nan 0.000 0.412 136 T N 0.451 115.104 114.554 0.165 0.000 2.737 136 T HA -0.126 4.224 4.350 0.001 0.000 0.265 136 T C 2.013 176.749 174.700 0.060 0.000 1.038 136 T CA 1.457 63.622 62.100 0.109 0.000 1.144 136 T CB -0.336 68.576 68.868 0.072 0.000 0.866 136 T HN 0.511 nan 8.240 nan 0.000 0.434 137 A N 1.011 123.853 122.820 0.036 0.000 2.019 137 A HA -0.114 4.206 4.320 0.001 0.000 0.219 137 A C 2.475 179.990 177.584 -0.116 0.000 1.164 137 A CA 1.952 53.956 52.037 -0.055 0.000 0.644 137 A CB -1.062 17.928 19.000 -0.017 0.000 0.805 137 A HN 0.479 nan 8.150 nan 0.000 0.449 138 T N -0.760 113.816 114.554 0.037 0.000 2.698 138 T HA -0.124 4.227 4.350 0.001 0.000 0.260 138 T C 1.904 176.639 174.700 0.058 0.000 1.044 138 T CA 1.497 63.630 62.100 0.056 0.000 1.149 138 T CB -0.737 68.192 68.868 0.101 0.000 0.864 138 T HN 0.406 nan 8.240 nan 0.000 0.419 139 V N 1.702 121.748 119.914 0.219 0.000 2.764 139 V HA -0.255 3.866 4.120 0.001 0.000 0.261 139 V C 2.203 178.316 176.094 0.032 0.000 1.108 139 V CA 2.448 64.871 62.300 0.205 0.000 1.129 139 V CB -1.222 30.735 31.823 0.222 0.000 0.701 139 V HN 0.559 nan 8.190 nan 0.000 0.495 140 T N 0.649 115.128 114.554 -0.127 0.000 2.720 140 T HA -0.133 4.217 4.350 0.001 0.000 0.268 140 T C 1.287 175.871 174.700 -0.193 0.000 1.037 140 T CA 2.329 64.259 62.100 -0.284 0.000 1.144 140 T CB -0.352 68.136 68.868 -0.634 0.000 0.864 140 T HN 0.640 nan 8.240 nan 0.000 0.444 141 F N 0.690 120.656 119.950 0.026 0.000 2.776 141 F HA 0.386 4.913 4.527 0.001 0.000 0.300 141 F C 0.805 176.603 175.800 -0.004 0.000 1.116 141 F CA -0.654 57.348 58.000 0.003 0.000 1.375 141 F CB -0.584 38.409 39.000 -0.011 0.000 1.109 141 F HN 0.072 nan 8.300 nan 0.000 0.585 142 L N 2.402 123.719 121.223 0.156 0.000 2.417 142 L HA 0.263 4.604 4.340 0.001 0.000 0.268 142 L C -1.647 175.275 176.870 0.087 0.000 1.158 142 L CA -1.974 52.926 54.840 0.100 0.000 0.819 142 L CB -0.126 41.993 42.059 0.099 0.000 1.112 142 L HN -0.148 nan 8.230 nan 0.000 0.458 143 P HA 0.096 nan 4.420 nan 0.000 0.274 143 P C -0.676 176.655 177.300 0.052 0.000 1.246 143 P CA -0.706 62.425 63.100 0.051 0.000 0.795 143 P CB 0.990 32.712 31.700 0.036 0.000 1.006 144 L N 1.164 122.410 121.223 0.039 0.000 2.456 144 L HA 0.116 4.456 4.340 0.001 0.000 0.272 144 L C 0.211 177.103 176.870 0.036 0.000 1.189 144 L CA 0.021 54.880 54.840 0.033 0.000 0.846 144 L CB -0.525 41.545 42.059 0.019 0.000 1.111 144 L HN 0.231 nan 8.230 nan 0.000 0.475 145 L N 4.793 126.041 121.223 0.042 0.000 2.418 145 L HA 0.283 4.623 4.340 0.001 0.000 0.265 145 L C 0.827 177.712 176.870 0.025 0.000 1.143 145 L CA -0.019 54.847 54.840 0.043 0.000 0.809 145 L CB 0.682 42.779 42.059 0.062 0.000 1.124 145 L HN 0.837 nan 8.230 nan 0.000 0.456 146 E N 0.690 120.903 120.200 0.022 0.000 2.703 146 E HA 0.138 4.488 4.350 0.001 0.000 0.214 146 E C -0.352 176.253 176.600 0.009 0.000 0.944 146 E CA -0.140 56.267 56.400 0.012 0.000 1.299 146 E CB 0.625 30.330 29.700 0.009 0.000 1.189 146 E HN 0.366 nan 8.360 nan 0.000 0.597 147 V N -1.088 118.834 119.914 0.014 0.000 3.113 147 V HA 0.697 4.817 4.120 0.001 0.000 0.316 147 V C 0.153 176.253 176.094 0.009 0.000 1.125 147 V CA -0.778 61.528 62.300 0.010 0.000 1.026 147 V CB 1.690 33.520 31.823 0.012 0.000 1.080 147 V HN 0.133 nan 8.190 nan 0.000 0.444 148 S N 0.469 116.170 115.700 0.001 0.000 2.587 148 S HA 0.595 5.065 4.470 0.001 0.000 0.260 148 S C 0.085 174.691 174.600 0.012 0.000 1.353 148 S CA 0.263 58.461 58.200 -0.004 0.000 0.995 148 S CB 0.386 63.578 63.200 -0.013 0.000 0.912 148 S HN 1.972 nan 8.310 nan 0.000 0.568 149 C N -0.676 118.632 119.300 0.014 0.000 3.275 149 C HA 0.745 5.205 4.460 0.001 0.000 0.345 149 C C -0.523 174.499 174.990 0.054 0.000 1.257 149 C CA -1.112 57.931 59.018 0.043 0.000 1.203 149 C CB 0.676 28.465 27.740 0.081 0.000 1.492 149 C HN 0.924 nan 8.230 nan 0.000 0.484 150 S N 0.489 116.230 115.700 0.069 0.000 2.537 150 S HA 0.847 5.317 4.470 0.001 0.000 0.301 150 S C -1.110 173.580 174.600 0.150 0.000 1.092 150 S CA -0.381 57.863 58.200 0.074 0.000 1.048 150 S CB 1.206 64.425 63.200 0.032 0.000 1.053 150 S HN 0.750 nan 8.310 nan 0.000 0.501 151 F N 1.336 121.156 119.950 -0.215 0.000 2.399 151 F HA 0.471 4.999 4.527 0.001 0.000 0.334 151 F C 0.191 175.849 175.800 -0.236 0.000 1.097 151 F CA -0.833 56.945 58.000 -0.371 0.000 1.076 151 F CB 1.439 39.828 39.000 -1.019 0.000 1.162 151 F HN 0.593 nan 8.300 nan 0.000 0.495 152 D N 4.845 125.174 120.400 -0.118 0.000 2.473 152 D HA 0.207 4.848 4.640 0.001 0.000 0.253 152 D C -0.730 175.627 176.300 0.095 0.000 1.233 152 D CA -0.214 53.815 54.000 0.048 0.000 0.908 152 D CB 2.299 43.123 40.800 0.040 0.000 1.170 152 D HN 0.347 nan 8.370 nan 0.000 0.558 153 L N 2.603 124.006 121.223 0.300 0.000 2.326 153 L HA 0.423 4.763 4.340 0.001 0.000 0.278 153 L C -0.721 176.308 176.870 0.265 0.000 1.092 153 L CA -0.474 54.597 54.840 0.386 0.000 0.810 153 L CB 0.815 43.282 42.059 0.680 0.000 1.153 153 L HN 0.214 nan 8.230 nan 0.000 0.439 154 L N 6.365 127.691 121.223 0.171 0.000 2.345 154 L HA 0.403 4.744 4.340 0.001 0.000 0.274 154 L C -0.551 176.305 176.870 -0.023 0.000 0.999 154 L CA -0.667 54.167 54.840 -0.010 0.000 0.849 154 L CB 1.699 43.655 42.059 -0.172 0.000 1.220 154 L HN 0.443 nan 8.230 nan 0.000 0.422 155 I N 2.884 123.422 120.570 -0.053 0.000 2.337 155 I HA 0.165 4.336 4.170 0.001 0.000 0.291 155 I C -0.311 175.690 176.117 -0.194 0.000 1.046 155 I CA -0.203 61.052 61.300 -0.075 0.000 1.324 155 I CB 0.098 38.034 38.000 -0.107 0.000 1.409 155 I HN 0.419 nan 8.210 nan 0.000 0.494 156 Y N 5.131 125.401 120.300 -0.049 0.000 2.367 156 Y HA 0.347 4.898 4.550 0.001 0.000 0.342 156 Y C 1.108 176.949 175.900 -0.098 0.000 0.979 156 Y CA -0.215 57.857 58.100 -0.046 0.000 1.161 156 Y CB 1.315 39.758 38.460 -0.028 0.000 1.155 156 Y HN 0.617 nan 8.280 nan 0.000 0.503 157 T N -0.861 113.681 114.554 -0.020 0.000 2.907 157 T HA 0.431 4.782 4.350 0.001 0.000 0.290 157 T C -0.593 174.066 174.700 -0.068 0.000 1.066 157 T CA -1.248 60.782 62.100 -0.116 0.000 1.012 157 T CB 1.661 70.335 68.868 -0.323 0.000 1.184 157 T HN 0.206 nan 8.240 nan 0.000 0.522 158 D N 0.451 120.800 120.400 -0.084 0.000 2.363 158 D HA 0.172 4.813 4.640 0.001 0.000 0.240 158 D C 1.508 177.770 176.300 -0.063 0.000 1.236 158 D CA -0.531 53.436 54.000 -0.055 0.000 0.927 158 D CB 0.875 41.644 40.800 -0.052 0.000 1.150 158 D HN 0.777 nan 8.370 nan 0.000 0.458 159 K N 0.253 120.630 120.400 -0.038 0.000 2.148 159 K HA -0.121 4.200 4.320 0.001 0.000 0.204 159 K C 0.595 177.171 176.600 -0.041 0.000 1.050 159 K CA 1.006 57.272 56.287 -0.035 0.000 0.942 159 K CB 0.048 32.538 32.500 -0.017 0.000 0.724 159 K HN 0.167 nan 8.250 nan 0.000 0.446 160 D N 1.244 121.621 120.400 -0.037 0.000 2.144 160 D HA -0.058 4.582 4.640 0.001 0.000 0.200 160 D C 0.918 177.194 176.300 -0.038 0.000 0.978 160 D CA 0.324 54.307 54.000 -0.029 0.000 0.833 160 D CB -0.391 40.396 40.800 -0.022 0.000 0.961 160 D HN 0.070 nan 8.370 nan 0.000 0.470 161 L N 1.071 122.252 121.223 -0.070 0.000 2.517 161 L HA -0.034 4.307 4.340 0.001 0.000 0.294 161 L C -0.093 176.728 176.870 -0.082 0.000 1.264 161 L CA 0.135 54.918 54.840 -0.094 0.000 0.839 161 L CB 0.613 42.543 42.059 -0.215 0.000 1.098 161 L HN -0.025 nan 8.230 nan 0.000 0.525 162 V N 1.911 121.805 119.914 -0.033 0.000 2.385 162 V HA 0.363 4.484 4.120 0.001 0.000 0.277 162 V C -0.267 175.895 176.094 0.114 0.000 1.012 162 V CA -0.934 61.387 62.300 0.034 0.000 0.832 162 V CB 0.904 32.770 31.823 0.073 0.000 1.028 162 V HN 0.436 nan 8.190 nan 0.000 0.436 163 V N 6.315 126.264 119.914 0.059 0.000 2.400 163 V HA 0.155 4.276 4.120 0.001 0.000 0.263 163 V C -1.546 174.696 176.094 0.246 0.000 1.026 163 V CA -0.577 61.832 62.300 0.181 0.000 1.077 163 V CB -0.227 31.657 31.823 0.101 0.000 1.054 163 V HN 0.762 nan 8.190 nan 0.000 0.477 164 P HA -0.072 nan 4.420 nan 0.000 0.264 164 P C 1.014 178.448 177.300 0.223 0.000 1.179 164 P CA 0.141 63.380 63.100 0.231 0.000 0.763 164 P CB 0.588 32.425 31.700 0.229 0.000 0.806 165 E N 3.624 123.914 120.200 0.149 0.000 2.409 165 E HA -0.200 4.151 4.350 0.001 0.000 0.198 165 E C 1.299 177.968 176.600 0.115 0.000 1.024 165 E CA 1.044 57.516 56.400 0.120 0.000 0.861 165 E CB 0.098 29.845 29.700 0.079 0.000 0.788 165 E HN 0.537 nan 8.360 nan 0.000 0.521 166 K N -1.184 119.295 120.400 0.131 0.000 2.305 166 K HA -0.114 4.206 4.320 0.001 0.000 0.199 166 K C 1.290 177.968 176.600 0.129 0.000 1.047 166 K CA 0.335 56.682 56.287 0.100 0.000 0.976 166 K CB -0.455 32.094 32.500 0.081 0.000 0.765 166 K HN 0.028 nan 8.250 nan 0.000 0.474 167 W N 3.395 124.729 121.300 0.057 0.000 3.314 167 W HA 0.085 4.745 4.660 0.001 0.000 0.419 167 W C -0.262 176.312 176.519 0.092 0.000 1.021 167 W CA 0.277 57.668 57.345 0.076 0.000 1.935 167 W CB 0.348 29.889 29.460 0.134 0.000 1.008 167 W HN 0.248 nan 8.180 nan 0.000 0.803 168 E N -0.619 119.646 120.200 0.108 0.000 4.976 168 E HA -0.459 3.892 4.350 0.001 0.000 0.222 168 E C 1.216 177.904 176.600 0.146 0.000 0.944 168 E CA 2.066 58.502 56.400 0.059 0.000 1.778 168 E CB -1.412 28.247 29.700 -0.068 0.000 1.790 168 E HN 0.612 nan 8.360 nan 0.000 0.404 169 E N -0.614 119.755 120.200 0.280 0.000 4.250 169 E HA -0.247 4.104 4.350 0.001 0.000 0.325 169 E C -0.706 176.032 176.600 0.229 0.000 0.640 169 E CA 1.464 58.011 56.400 0.244 0.000 1.343 169 E CB -1.214 28.568 29.700 0.137 0.000 1.759 169 E HN 0.291 nan 8.360 nan 0.000 0.401 170 S N -0.011 115.800 115.700 0.184 0.000 2.451 170 S HA 0.583 5.053 4.470 0.001 0.000 0.301 170 S C 0.028 174.722 174.600 0.157 0.000 1.116 170 S CA -0.157 58.140 58.200 0.161 0.000 1.093 170 S CB 1.670 64.924 63.200 0.090 0.000 1.017 170 S HN 0.430 nan 8.310 nan 0.000 0.482 171 G N 3.689 112.650 108.800 0.268 0.000 2.335 171 G HA2 0.336 4.296 3.960 0.001 0.000 0.268 171 G HA3 0.336 4.296 3.960 0.001 0.000 0.268 171 G C -2.781 172.162 174.900 0.072 0.000 1.228 171 G CA -0.985 44.273 45.100 0.264 0.000 0.968 171 G HN 0.352 nan 8.290 nan 0.000 0.459 172 P HA 0.008 nan 4.420 nan 0.000 0.258 172 P C -0.157 177.346 177.300 0.339 0.000 1.172 172 P CA 0.591 63.681 63.100 -0.017 0.000 0.762 172 P CB 0.346 31.926 31.700 -0.200 0.000 0.764 173 Q N 3.398 123.342 119.800 0.240 0.000 2.337 173 Q HA 0.675 5.015 4.340 0.001 0.000 0.266 173 Q C -0.838 175.279 176.000 0.195 0.000 1.023 173 Q CA -0.950 54.977 55.803 0.208 0.000 0.829 173 Q CB 1.415 30.226 28.738 0.120 0.000 1.306 173 Q HN 0.336 nan 8.270 nan 0.000 0.449 174 F N 0.716 120.618 119.950 -0.081 0.000 2.509 174 F HA 0.796 5.324 4.527 0.001 0.000 0.334 174 F C -0.901 174.881 175.800 -0.031 0.000 1.060 174 F CA -1.609 56.357 58.000 -0.057 0.000 0.997 174 F CB 0.995 39.943 39.000 -0.087 0.000 1.271 174 F HN 0.400 nan 8.300 nan 0.000 0.488 175 I N 0.846 121.412 120.570 -0.006 0.000 2.608 175 I HA 0.330 4.501 4.170 0.001 0.000 0.295 175 I C -0.873 175.246 176.117 0.005 0.000 1.049 175 I CA -0.467 60.771 61.300 -0.102 0.000 1.063 175 I CB 2.086 40.067 38.000 -0.032 0.000 1.248 175 I HN 0.708 nan 8.210 nan 0.000 0.424 176 T N 4.257 118.776 114.554 -0.057 0.000 3.064 176 T HA 0.150 4.500 4.350 0.001 0.000 0.367 176 T C 0.898 175.581 174.700 -0.029 0.000 1.202 176 T CA -0.292 61.815 62.100 0.011 0.000 1.133 176 T CB 0.197 69.089 68.868 0.041 0.000 1.074 176 T HN 0.477 nan 8.240 nan 0.000 0.519 177 N N 2.224 120.918 118.700 -0.009 0.000 2.515 177 N HA -0.040 4.701 4.740 0.001 0.000 0.185 177 N C 0.729 176.231 175.510 -0.015 0.000 1.109 177 N CA -0.053 52.987 53.050 -0.016 0.000 0.903 177 N CB 0.153 38.637 38.487 -0.005 0.000 0.969 177 N HN 0.611 nan 8.380 nan 0.000 0.450 178 S N 0.183 115.879 115.700 -0.008 0.000 2.537 178 S HA 0.074 4.545 4.470 0.001 0.000 0.286 178 S C 0.462 175.046 174.600 -0.027 0.000 1.299 178 S CA -0.714 57.481 58.200 -0.007 0.000 1.067 178 S CB 1.248 64.454 63.200 0.010 0.000 0.864 178 S HN 0.267 nan 8.310 nan 0.000 0.494 179 E N 1.529 121.717 120.200 -0.019 0.000 2.451 179 E HA 0.046 4.397 4.350 0.001 0.000 0.256 179 E C 0.561 177.142 176.600 -0.031 0.000 1.294 179 E CA 0.598 56.983 56.400 -0.025 0.000 1.005 179 E CB 0.052 29.744 29.700 -0.014 0.000 0.990 179 E HN 0.713 nan 8.360 nan 0.000 0.505 180 E N -2.003 118.178 120.200 -0.032 0.000 4.155 180 E HA -0.137 4.213 4.350 0.001 0.000 0.367 180 E C -0.857 175.708 176.600 -0.059 0.000 0.631 180 E CA 0.994 57.378 56.400 -0.027 0.000 1.351 180 E CB -1.974 27.724 29.700 -0.002 0.000 1.759 180 E HN 0.173 nan 8.360 nan 0.000 0.401 181 V N 1.759 121.606 119.914 -0.111 0.000 2.483 181 V HA 0.277 4.397 4.120 0.001 0.000 0.297 181 V C 1.382 177.363 176.094 -0.188 0.000 1.027 181 V CA -0.570 61.596 62.300 -0.223 0.000 0.855 181 V CB 1.896 33.468 31.823 -0.418 0.000 0.995 181 V HN 0.038 nan 8.190 nan 0.000 0.424 182 R N 2.075 122.485 120.500 -0.152 0.000 2.083 182 R HA -0.085 4.256 4.340 0.001 0.000 0.237 182 R C 0.864 177.102 176.300 -0.103 0.000 1.137 182 R CA 0.993 57.041 56.100 -0.086 0.000 0.951 182 R CB -0.029 30.255 30.300 -0.026 0.000 0.851 182 R HN 0.499 nan 8.270 nan 0.000 0.434 183 L N 1.494 122.610 121.223 -0.178 0.000 2.525 183 L HA -0.082 4.259 4.340 0.001 0.000 0.278 183 L C 1.041 177.809 176.870 -0.169 0.000 1.218 183 L CA 0.832 55.572 54.840 -0.167 0.000 0.878 183 L CB 0.616 42.543 42.059 -0.220 0.000 1.127 183 L HN -0.009 nan 8.230 nan 0.000 0.492 184 R N 1.641 122.062 120.500 -0.132 0.000 2.444 184 R HA 0.273 4.614 4.340 0.001 0.000 0.201 184 R C -0.314 175.875 176.300 -0.185 0.000 0.861 184 R CA 0.744 56.766 56.100 -0.130 0.000 1.034 184 R CB 0.067 30.322 30.300 -0.075 0.000 1.347 184 R HN 0.756 nan 8.270 nan 0.000 0.659 185 S N -0.311 115.279 115.700 -0.183 0.000 2.572 185 S HA 0.541 5.012 4.470 0.001 0.000 0.274 185 S C -1.198 173.293 174.600 -0.180 0.000 1.150 185 S CA -0.706 57.351 58.200 -0.239 0.000 0.944 185 S CB 1.511 64.645 63.200 -0.109 0.000 1.071 185 S HN 0.149 nan 8.310 nan 0.000 0.479 186 F N 3.778 123.393 119.950 -0.558 0.000 2.449 186 F HA 0.658 5.186 4.527 0.001 0.000 0.342 186 F C -0.170 175.534 175.800 -0.161 0.000 1.127 186 F CA -0.274 57.542 58.000 -0.306 0.000 0.975 186 F CB 1.799 40.502 39.000 -0.495 0.000 1.146 186 F HN 0.895 nan 8.300 nan 0.000 0.444 187 T N 1.977 116.895 114.554 0.607 0.000 2.921 187 T HA 0.506 4.857 4.350 0.001 0.000 0.297 187 T C -0.713 174.382 174.700 0.659 0.000 1.013 187 T CA -0.564 61.859 62.100 0.539 0.000 0.990 187 T CB 1.758 70.802 68.868 0.293 0.000 1.023 187 T HN 0.442 nan 8.240 nan 0.000 0.447 188 T N 2.888 117.879 114.554 0.729 0.000 2.925 188 T HA 0.786 5.136 4.350 0.001 0.000 0.285 188 T C -0.564 174.470 174.700 0.557 0.000 1.021 188 T CA -0.497 62.013 62.100 0.685 0.000 1.042 188 T CB 1.615 70.976 68.868 0.822 0.000 1.037 188 T HN 0.887 nan 8.240 nan 0.000 0.481 189 T N 1.938 116.740 114.554 0.413 0.000 3.097 189 T HA 0.435 4.786 4.350 0.001 0.000 0.332 189 T C -0.822 173.991 174.700 0.189 0.000 1.269 189 T CA -0.561 61.730 62.100 0.319 0.000 1.076 189 T CB 0.959 70.004 68.868 0.295 0.000 1.209 189 T HN 0.420 nan 8.240 nan 0.000 0.474 190 I N 2.719 123.331 120.570 0.070 0.000 2.353 190 I HA 0.336 4.507 4.170 0.001 0.000 0.293 190 I C -0.492 175.536 176.117 -0.148 0.000 0.992 190 I CA -0.573 60.662 61.300 -0.108 0.000 1.268 190 I CB 0.942 38.776 38.000 -0.276 0.000 1.387 190 I HN 0.652 nan 8.210 nan 0.000 0.478 191 H N 5.648 124.505 119.070 -0.356 0.000 2.725 191 H HA 0.282 4.839 4.556 0.001 0.000 0.283 191 H C -0.693 174.516 175.328 -0.198 0.000 1.110 191 H CA -0.640 55.215 56.048 -0.323 0.000 1.289 191 H CB 0.714 30.129 29.762 -0.578 0.000 1.400 191 H HN 0.286 nan 8.280 nan 0.000 0.493 192 K N 2.882 123.231 120.400 -0.085 0.000 2.349 192 K HA 0.303 4.624 4.320 0.001 0.000 0.289 192 K C -0.656 175.964 176.600 0.032 0.000 1.064 192 K CA -0.278 55.980 56.287 -0.048 0.000 0.947 192 K CB 1.072 33.521 32.500 -0.086 0.000 1.007 192 K HN 0.202 nan 8.250 nan 0.000 0.478 193 V N 4.389 124.350 119.914 0.078 0.000 2.488 193 V HA 0.116 4.237 4.120 0.001 0.000 0.293 193 V C -0.216 175.905 176.094 0.046 0.000 1.027 193 V CA -1.126 61.225 62.300 0.086 0.000 0.862 193 V CB 1.001 32.918 31.823 0.157 0.000 1.008 193 V HN 0.919 nan 8.190 nan 0.000 0.428 194 N N 2.649 121.363 118.700 0.024 0.000 5.495 194 N HA -0.204 4.537 4.740 0.001 0.000 0.335 194 N C -0.114 175.399 175.510 0.005 0.000 0.914 194 N CA 1.248 54.306 53.050 0.013 0.000 1.149 194 N CB -0.540 37.955 38.487 0.014 0.000 0.791 194 N HN 1.279 nan 8.380 nan 0.000 0.517 195 S N -2.165 113.537 115.700 0.004 0.000 2.552 195 S HA 0.748 5.219 4.470 0.001 0.000 0.272 195 S C -1.393 173.210 174.600 0.005 0.000 1.150 195 S CA -1.020 57.179 58.200 -0.001 0.000 0.849 195 S CB 2.039 65.236 63.200 -0.004 0.000 1.113 195 S HN 0.470 nan 8.310 nan 0.000 0.458 196 M N 1.921 121.521 119.600 -0.001 0.000 2.464 196 M HA 0.648 5.129 4.480 0.001 0.000 0.308 196 M C -1.339 174.958 176.300 -0.004 0.000 1.127 196 M CA -0.977 54.327 55.300 0.007 0.000 0.913 196 M CB 1.870 34.471 32.600 0.001 0.000 1.689 196 M HN 0.716 nan 8.290 nan 0.000 0.445 197 V N 1.803 121.728 119.914 0.019 0.000 2.525 197 V HA 0.733 4.854 4.120 0.001 0.000 0.299 197 V C -0.087 175.968 176.094 -0.065 0.000 1.034 197 V CA -1.247 61.020 62.300 -0.054 0.000 0.863 197 V CB 1.529 33.326 31.823 -0.042 0.000 0.999 197 V HN 0.954 nan 8.190 nan 0.000 0.423 198 A N 4.695 127.422 122.820 -0.155 0.000 2.320 198 A HA 0.787 5.107 4.320 0.001 0.000 0.287 198 A C -1.080 176.361 177.584 -0.239 0.000 1.181 198 A CA -0.006 51.972 52.037 -0.099 0.000 0.831 198 A CB 0.139 19.097 19.000 -0.070 0.000 1.102 198 A HN 0.740 nan 8.150 nan 0.000 0.513 199 Y N 0.963 121.260 120.300 -0.006 0.000 2.598 199 Y HA 0.562 5.112 4.550 0.001 0.000 0.340 199 Y C 0.623 176.520 175.900 -0.005 0.000 1.038 199 Y CA -0.520 57.576 58.100 -0.005 0.000 1.100 199 Y CB 2.123 40.579 38.460 -0.005 0.000 1.281 199 Y HN 0.681 nan 8.280 nan 0.000 0.488 200 K N 0.489 120.999 120.400 0.184 0.000 2.307 200 K HA 0.680 5.000 4.320 0.001 0.000 0.239 200 K C -1.076 175.576 176.600 0.086 0.000 1.083 200 K CA -0.769 55.578 56.287 0.099 0.000 0.913 200 K CB 1.559 34.094 32.500 0.059 0.000 1.322 200 K HN 0.572 nan 8.250 nan 0.000 0.514 201 I N 2.094 122.694 120.570 0.050 0.000 2.814 201 I HA 0.164 4.335 4.170 0.001 0.000 0.329 201 I C -2.326 173.804 176.117 0.023 0.000 1.451 201 I CA -1.202 60.117 61.300 0.032 0.000 0.830 201 I CB 1.070 39.081 38.000 0.018 0.000 1.945 201 I HN 0.254 nan 8.210 nan 0.000 0.572 202 P HA 0.164 nan 4.420 nan 0.000 0.265 202 P C -0.140 177.168 177.300 0.013 0.000 1.193 202 P CA 0.233 63.343 63.100 0.017 0.000 0.765 202 P CB 1.106 32.816 31.700 0.018 0.000 0.823 203 V N 0.000 119.920 119.914 0.009 0.000 2.409 203 V HA 0.000 4.121 4.120 0.001 0.000 0.244 203 V CA 0.000 62.304 62.300 0.007 0.000 1.235 203 V CB 0.000 31.826 31.823 0.004 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556