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 1xdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.577 174.600 -0.039 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 2 S N -0.168 115.516 115.700 -0.026 0.000 1.687 2 S HA 0.089 4.558 4.470 -0.001 0.000 0.152 2 S C -1.058 173.545 174.600 0.005 0.000 0.619 2 S CA -0.121 58.074 58.200 -0.009 0.000 1.520 2 S CB -0.607 62.587 63.200 -0.010 0.000 0.855 2 S HN 0.592 nan 8.310 nan 0.000 0.296 3 N N 2.285 120.991 118.700 0.010 0.000 2.495 3 N HA 0.354 5.093 4.740 -0.001 0.000 0.280 3 N C -1.416 174.111 175.510 0.029 0.000 1.168 3 N CA -0.241 52.828 53.050 0.031 0.000 0.978 3 N CB 0.663 39.185 38.487 0.059 0.000 1.191 3 N HN 0.414 nan 8.380 nan 0.000 0.497 4 D N 0.599 121.021 120.400 0.038 0.000 2.210 4 D HA 0.234 4.873 4.640 -0.001 0.000 0.249 4 D C -0.718 175.620 176.300 0.064 0.000 1.078 4 D CA -0.010 54.014 54.000 0.041 0.000 0.875 4 D CB 0.754 41.571 40.800 0.028 0.000 1.175 4 D HN 0.327 nan 8.370 nan 0.000 0.440 5 N N 3.283 122.037 118.700 0.090 0.000 2.354 5 N HA 0.321 5.060 4.740 -0.001 0.000 0.287 5 N C -0.398 175.244 175.510 0.221 0.000 1.016 5 N CA -0.493 52.659 53.050 0.170 0.000 0.871 5 N CB 2.191 40.768 38.487 0.151 0.000 1.299 5 N HN 0.312 nan 8.380 nan 0.000 0.482 6 I N 1.215 121.910 120.570 0.208 0.000 2.325 6 I HA 0.115 4.284 4.170 -0.001 0.000 0.291 6 I C 0.880 177.142 176.117 0.241 0.000 1.019 6 I CA -0.406 61.008 61.300 0.190 0.000 1.302 6 I CB 0.979 39.046 38.000 0.111 0.000 1.401 6 I HN 0.397 nan 8.210 nan 0.000 0.485 7 E N 6.931 127.248 120.200 0.194 0.000 2.373 7 E HA 0.328 4.677 4.350 -0.001 0.000 0.267 7 E C -1.247 175.346 176.600 -0.012 0.000 1.032 7 E CA -0.341 56.036 56.400 -0.038 0.000 0.889 7 E CB 0.851 30.545 29.700 -0.010 0.000 0.984 7 E HN 0.465 nan 8.360 nan 0.000 0.425 8 L N 3.990 125.140 121.223 -0.122 0.000 2.346 8 L HA 0.510 4.849 4.340 -0.001 0.000 0.276 8 L C -0.813 176.065 176.870 0.013 0.000 1.006 8 L CA -1.100 53.768 54.840 0.047 0.000 0.817 8 L CB 1.829 43.900 42.059 0.020 0.000 1.272 8 L HN 0.320 nan 8.230 nan 0.000 0.421 9 V N 1.442 121.425 119.914 0.115 0.000 2.628 9 V HA 0.231 4.350 4.120 -0.001 0.000 0.306 9 V C -0.364 175.786 176.094 0.092 0.000 1.045 9 V CA -0.852 61.498 62.300 0.084 0.000 0.905 9 V CB 2.159 34.046 31.823 0.106 0.000 0.997 9 V HN 0.845 nan 8.190 nan 0.000 0.436 10 D N 2.634 123.068 120.400 0.057 0.000 2.399 10 D HA 0.076 4.715 4.640 -0.001 0.000 0.241 10 D C -0.989 175.292 176.300 -0.031 0.000 1.133 10 D CA -0.084 53.930 54.000 0.024 0.000 0.890 10 D CB 1.648 42.454 40.800 0.010 0.000 1.201 10 D HN 0.297 nan 8.370 nan 0.000 0.432 11 F N 1.369 121.126 119.950 -0.320 0.000 2.427 11 F HA 0.173 4.699 4.527 -0.001 0.000 0.348 11 F C 0.410 176.071 175.800 -0.233 0.000 1.125 11 F CA -0.523 57.252 58.000 -0.376 0.000 0.989 11 F CB 0.819 39.345 39.000 -0.790 0.000 1.165 11 F HN 0.555 nan 8.300 nan 0.000 0.442 12 Q N 4.541 123.866 119.800 -0.792 0.000 2.453 12 Q HA -0.400 3.939 4.340 -0.001 0.000 0.294 12 Q C 0.605 176.379 176.000 -0.376 0.000 1.295 12 Q CA 1.187 56.590 55.803 -0.667 0.000 0.853 12 Q CB -1.592 26.639 28.738 -0.844 0.000 1.193 12 Q HN 1.028 nan 8.270 nan 0.000 0.461 13 N N -2.101 116.403 118.700 -0.325 0.000 2.900 13 N HA -0.267 4.472 4.740 -0.001 0.000 0.240 13 N C 0.464 175.927 175.510 -0.077 0.000 0.953 13 N CA 1.712 54.648 53.050 -0.190 0.000 0.950 13 N CB -0.448 37.932 38.487 -0.177 0.000 1.102 13 N HN 0.585 nan 8.380 nan 0.000 0.593 14 I N -1.631 118.902 120.570 -0.062 0.000 4.228 14 I HA 0.172 4.341 4.170 -0.001 0.000 0.298 14 I C 0.897 177.046 176.117 0.054 0.000 1.206 14 I CA -0.003 61.305 61.300 0.014 0.000 1.322 14 I CB 0.058 38.075 38.000 0.028 0.000 1.411 14 I HN -0.007 nan 8.210 nan 0.000 0.454 15 M N 1.031 120.652 119.600 0.035 0.000 2.363 15 M HA 0.424 4.903 4.480 -0.001 0.000 0.280 15 M C -0.925 175.375 176.300 -0.001 0.000 1.182 15 M CA -0.491 54.807 55.300 -0.004 0.000 0.974 15 M CB 1.466 34.039 32.600 -0.045 0.000 1.452 15 M HN 0.022 nan 8.290 nan 0.000 0.507 16 F N -1.119 118.711 119.950 -0.201 0.000 2.654 16 F HA 0.714 5.240 4.527 -0.001 0.000 0.308 16 F C -2.132 173.594 175.800 -0.123 0.000 1.108 16 F CA -1.313 56.561 58.000 -0.210 0.000 0.957 16 F CB 0.919 39.861 39.000 -0.096 0.000 1.309 16 F HN 0.330 nan 8.300 nan 0.000 0.446 17 Y N 0.781 121.167 120.300 0.143 0.000 2.570 17 Y HA 0.891 5.440 4.550 -0.001 0.000 0.345 17 Y C 0.333 176.353 175.900 0.200 0.000 1.014 17 Y CA -1.854 56.275 58.100 0.049 0.000 1.063 17 Y CB 2.186 40.652 38.460 0.010 0.000 1.272 17 Y HN 1.034 nan 8.280 nan 0.000 0.477 18 G N 0.367 109.380 108.800 0.356 0.000 2.660 18 G HA2 0.530 4.490 3.960 -0.001 0.000 0.294 18 G HA3 0.530 4.490 3.960 -0.001 0.000 0.294 18 G C -1.852 173.208 174.900 0.266 0.000 1.369 18 G CA -0.783 44.488 45.100 0.285 0.000 0.912 18 G HN 0.381 nan 8.290 nan 0.000 0.479 19 D N -0.217 120.316 120.400 0.221 0.000 2.181 19 D HA 0.753 5.393 4.640 -0.001 0.000 0.248 19 D C 0.285 176.749 176.300 0.273 0.000 1.020 19 D CA 0.310 54.454 54.000 0.239 0.000 0.891 19 D CB 1.947 42.830 40.800 0.139 0.000 1.187 19 D HN 0.652 nan 8.370 nan 0.000 0.443 20 A N 1.416 124.487 122.820 0.418 0.000 2.567 20 A HA 0.742 5.061 4.320 -0.001 0.000 0.289 20 A C -1.356 176.461 177.584 0.388 0.000 1.177 20 A CA -0.779 51.427 52.037 0.282 0.000 0.694 20 A CB 1.472 20.497 19.000 0.042 0.000 1.292 20 A HN 0.460 nan 8.150 nan 0.000 0.425 21 E N -0.103 120.243 120.200 0.243 0.000 2.312 21 E HA 0.650 4.999 4.350 -0.001 0.000 0.267 21 E C -1.494 175.220 176.600 0.190 0.000 0.894 21 E CA -0.834 55.727 56.400 0.267 0.000 0.773 21 E CB 2.020 31.816 29.700 0.159 0.000 1.241 21 E HN 0.376 nan 8.360 nan 0.000 0.432 22 V N -0.062 120.007 119.914 0.258 0.000 2.789 22 V HA 0.774 4.893 4.120 -0.001 0.000 0.311 22 V C 0.205 176.451 176.094 0.253 0.000 1.073 22 V CA 0.025 62.364 62.300 0.065 0.000 0.921 22 V CB 1.389 33.008 31.823 -0.340 0.000 1.009 22 V HN 1.033 nan 8.190 nan 0.000 0.426 23 G N 3.350 112.298 108.800 0.246 0.000 2.675 23 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.686 23 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.686 23 G C 0.091 175.112 174.900 0.203 0.000 1.215 23 G CA 0.005 45.296 45.100 0.318 0.000 0.777 23 G HN 1.011 nan 8.290 nan 0.000 0.638 24 D N 0.153 120.663 120.400 0.183 0.000 2.310 24 D HA -0.119 4.520 4.640 -0.001 0.000 0.212 24 D C 1.488 177.850 176.300 0.104 0.000 0.965 24 D CA 1.256 55.333 54.000 0.128 0.000 0.879 24 D CB -0.234 40.636 40.800 0.117 0.000 0.921 24 D HN 0.616 nan 8.370 nan 0.000 0.510 25 N N 0.735 119.501 118.700 0.110 0.000 2.370 25 N HA -0.136 4.603 4.740 -0.001 0.000 0.198 25 N C -0.268 175.288 175.510 0.077 0.000 1.156 25 N CA 0.074 53.172 53.050 0.079 0.000 0.839 25 N CB -0.187 38.338 38.487 0.062 0.000 0.989 25 N HN 0.061 nan 8.380 nan 0.000 0.468 26 Q N -0.046 119.815 119.800 0.102 0.000 2.463 26 Q HA -0.193 4.146 4.340 -0.001 0.000 0.299 26 Q C -0.988 175.060 176.000 0.081 0.000 1.353 26 Q CA 0.664 56.524 55.803 0.095 0.000 0.828 26 Q CB -2.555 26.221 28.738 0.065 0.000 1.157 26 Q HN 0.688 nan 8.270 nan 0.000 0.436 27 Q N 1.876 121.752 119.800 0.126 0.000 2.262 27 Q HA 0.193 4.532 4.340 -0.001 0.000 0.272 27 Q C -1.895 174.067 176.000 -0.064 0.000 1.076 27 Q CA -0.983 54.838 55.803 0.031 0.000 0.905 27 Q CB 0.420 29.268 28.738 0.182 0.000 1.182 27 Q HN 0.172 nan 8.270 nan 0.000 0.390 28 P HA 0.282 nan 4.420 nan 0.000 0.288 28 P C -1.108 175.905 177.300 -0.479 0.000 1.267 28 P CA -0.193 62.821 63.100 -0.143 0.000 0.815 28 P CB 0.761 32.442 31.700 -0.033 0.000 0.989 29 F N -0.885 119.072 119.950 0.011 0.000 2.601 29 F HA 0.335 4.861 4.527 -0.001 0.000 0.309 29 F C 0.481 175.989 175.800 -0.488 0.000 1.089 29 F CA -0.491 57.317 58.000 -0.321 0.000 0.940 29 F CB 1.899 40.517 39.000 -0.637 0.000 1.273 29 F HN 0.027 nan 8.300 nan 0.000 0.450 30 T N 2.865 117.164 114.554 -0.424 0.000 2.771 30 T HA 0.564 4.913 4.350 -0.001 0.000 0.291 30 T C -0.991 173.373 174.700 -0.560 0.000 0.954 30 T CA -0.138 61.742 62.100 -0.366 0.000 1.045 30 T CB 0.096 68.743 68.868 -0.369 0.000 0.917 30 T HN 0.239 nan 8.240 nan 0.000 0.484 31 F N 1.736 121.598 119.950 -0.146 0.000 2.532 31 F HA 0.534 5.060 4.527 -0.001 0.000 0.321 31 F C 0.379 176.024 175.800 -0.258 0.000 1.089 31 F CA -1.241 56.629 58.000 -0.217 0.000 0.926 31 F CB 1.263 40.162 39.000 -0.169 0.000 1.168 31 F HN 0.359 nan 8.300 nan 0.000 0.459 32 I N 4.138 124.560 120.570 -0.248 0.000 2.452 32 I HA 0.085 4.254 4.170 -0.001 0.000 0.287 32 I C -0.602 175.402 176.117 -0.189 0.000 1.079 32 I CA -0.024 61.087 61.300 -0.316 0.000 1.387 32 I CB 0.427 38.063 38.000 -0.606 0.000 1.404 32 I HN 0.312 nan 8.210 nan 0.000 0.522 33 L N 6.824 127.950 121.223 -0.161 0.000 2.261 33 L HA 0.298 4.637 4.340 -0.001 0.000 0.289 33 L C -0.355 176.463 176.870 -0.087 0.000 1.059 33 L CA -0.158 54.664 54.840 -0.030 0.000 0.816 33 L CB 0.545 42.759 42.059 0.258 0.000 1.191 33 L HN 0.511 nan 8.230 nan 0.000 0.431 34 D N 1.368 121.725 120.400 -0.072 0.000 2.446 34 D HA 0.113 4.752 4.640 -0.001 0.000 0.251 34 D C 1.213 177.546 176.300 0.056 0.000 1.137 34 D CA -0.403 53.570 54.000 -0.045 0.000 0.890 34 D CB 1.343 42.128 40.800 -0.025 0.000 1.071 34 D HN 0.559 nan 8.370 nan 0.000 0.528 35 T N -0.197 114.390 114.554 0.055 0.000 3.025 35 T HA -0.010 4.339 4.350 -0.001 0.000 0.270 35 T C 1.640 176.575 174.700 0.391 0.000 1.126 35 T CA 0.673 62.893 62.100 0.199 0.000 1.105 35 T CB 0.001 68.844 68.868 -0.043 0.000 0.884 35 T HN 0.312 nan 8.240 nan 0.000 0.522 36 G N 0.781 109.766 108.800 0.307 0.000 3.141 36 G HA2 0.418 4.377 3.960 -0.001 0.000 0.218 36 G HA3 0.418 4.377 3.960 -0.001 0.000 0.218 36 G C 0.370 175.502 174.900 0.387 0.000 1.170 36 G CA 0.124 45.484 45.100 0.433 0.000 0.769 36 G HN 0.798 nan 8.290 nan 0.000 0.546 37 S N -2.325 113.541 115.700 0.277 0.000 2.720 37 S HA 0.740 5.209 4.470 -0.001 0.000 0.287 37 S C -0.268 174.430 174.600 0.164 0.000 1.168 37 S CA -0.098 58.231 58.200 0.214 0.000 0.832 37 S CB 1.881 65.289 63.200 0.347 0.000 1.166 37 S HN 0.761 nan 8.310 nan 0.000 0.493 38 A N 0.538 123.435 122.820 0.128 0.000 2.524 38 A HA 0.571 4.890 4.320 -0.001 0.000 0.267 38 A C -0.520 177.148 177.584 0.139 0.000 0.881 38 A CA -0.467 51.644 52.037 0.123 0.000 1.077 38 A CB -0.754 18.300 19.000 0.090 0.000 1.220 38 A HN 0.683 nan 8.150 nan 0.000 0.488 39 N N -0.557 118.246 118.700 0.172 0.000 2.240 39 N HA 0.632 5.371 4.740 -0.001 0.000 0.302 39 N C -1.207 174.450 175.510 0.246 0.000 1.106 39 N CA -0.464 52.719 53.050 0.221 0.000 0.778 39 N CB 2.318 40.937 38.487 0.219 0.000 1.431 39 N HN 0.218 nan 8.380 nan 0.000 0.479 40 L N 3.202 124.588 121.223 0.271 0.000 2.295 40 L HA 0.685 5.024 4.340 -0.001 0.000 0.285 40 L C -1.324 175.749 176.870 0.339 0.000 1.035 40 L CA -0.498 54.455 54.840 0.189 0.000 0.806 40 L CB 0.261 42.422 42.059 0.171 0.000 1.214 40 L HN 0.619 nan 8.230 nan 0.000 0.426 41 W N 5.807 127.203 121.300 0.160 0.000 3.107 41 W HA 0.747 5.406 4.660 -0.001 0.000 0.331 41 W C -1.922 174.653 176.519 0.094 0.000 1.204 41 W CA -1.106 56.316 57.345 0.128 0.000 1.184 41 W CB 0.934 30.429 29.460 0.059 0.000 1.421 41 W HN 0.589 nan 8.180 nan 0.000 0.544 42 V N -0.734 119.357 119.914 0.294 0.000 2.925 42 V HA 0.667 4.787 4.120 -0.001 0.000 0.311 42 V C -2.679 173.569 176.094 0.256 0.000 1.104 42 V CA -2.857 59.417 62.300 -0.043 0.000 0.954 42 V CB 1.986 33.341 31.823 -0.780 0.000 1.022 42 V HN 0.386 nan 8.190 nan 0.000 0.427 43 P HA 0.249 nan 4.420 nan 0.000 0.276 43 P C -0.202 177.262 177.300 0.274 0.000 1.230 43 P CA 0.353 63.649 63.100 0.325 0.000 0.776 43 P CB 1.469 33.411 31.700 0.404 0.000 0.888 44 S N 1.342 117.169 115.700 0.212 0.000 2.646 44 S HA 0.188 4.657 4.470 -0.001 0.000 0.276 44 S C 1.613 176.323 174.600 0.182 0.000 1.222 44 S CA -0.701 57.633 58.200 0.225 0.000 1.014 44 S CB 0.425 63.716 63.200 0.153 0.000 0.991 44 S HN 0.315 nan 8.310 nan 0.000 0.533 45 V N 2.593 122.593 119.914 0.144 0.000 2.688 45 V HA -0.065 4.054 4.120 -0.001 0.000 0.256 45 V C 1.615 177.760 176.094 0.086 0.000 1.084 45 V CA 1.581 63.934 62.300 0.088 0.000 1.103 45 V CB -0.972 30.868 31.823 0.028 0.000 0.688 45 V HN 0.842 nan 8.190 nan 0.000 0.480 46 K N -0.174 120.294 120.400 0.115 0.000 2.525 46 K HA 0.143 4.462 4.320 -0.001 0.000 0.192 46 K C 0.988 177.656 176.600 0.114 0.000 1.029 46 K CA 0.423 56.784 56.287 0.124 0.000 1.029 46 K CB -0.271 32.349 32.500 0.200 0.000 0.814 46 K HN 0.603 nan 8.250 nan 0.000 0.503 47 c N 2.152 120.817 118.600 0.108 0.000 2.653 47 c HA 0.036 4.605 4.570 -0.001 0.000 0.421 47 c C 1.952 176.085 174.090 0.073 0.000 1.334 47 c CA 0.278 56.662 56.329 0.091 0.000 1.885 47 c CB 0.018 42.594 42.510 0.110 0.000 2.645 47 c HN 0.623 nan 8.230 nan 0.000 0.601 48 T N 0.696 115.285 114.554 0.059 0.000 3.010 48 T HA 0.183 4.533 4.350 -0.001 0.000 0.257 48 T C 0.478 175.202 174.700 0.041 0.000 1.020 48 T CA 0.462 62.589 62.100 0.045 0.000 0.938 48 T CB -0.341 68.549 68.868 0.037 0.000 1.049 48 T HN 0.845 nan 8.240 nan 0.000 0.522 49 T N -0.465 114.119 114.554 0.049 0.000 2.918 49 T HA 0.757 5.107 4.350 -0.001 0.000 0.283 49 T C 1.643 176.379 174.700 0.060 0.000 1.001 49 T CA -0.283 61.846 62.100 0.049 0.000 1.041 49 T CB 1.561 70.457 68.868 0.046 0.000 1.028 49 T HN 0.116 nan 8.240 nan 0.000 0.511 50 A N 1.614 124.462 122.820 0.047 0.000 1.972 50 A HA 0.158 4.477 4.320 -0.001 0.000 0.219 50 A C 2.414 180.020 177.584 0.037 0.000 1.169 50 A CA 1.591 53.648 52.037 0.033 0.000 0.635 50 A CB -1.568 17.444 19.000 0.020 0.000 0.810 50 A HN 1.097 nan 8.150 nan 0.000 0.446 51 G N -1.142 107.709 108.800 0.084 0.000 2.448 51 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 51 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 51 G C 1.349 176.294 174.900 0.075 0.000 1.127 51 G CA 1.246 46.412 45.100 0.110 0.000 0.766 51 G HN 0.531 nan 8.290 nan 0.000 0.552 52 c N 0.044 118.736 118.600 0.152 0.000 2.472 52 c HA 0.208 4.777 4.570 -0.001 0.000 0.278 52 c C 2.630 176.740 174.090 0.033 0.000 1.447 52 c CA -0.052 56.361 56.329 0.139 0.000 1.773 52 c CB -1.207 41.402 42.510 0.165 0.000 1.793 52 c HN 0.534 nan 8.230 nan 0.000 0.544 53 L N 1.683 122.905 121.223 -0.002 0.000 2.013 53 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 53 L C 2.608 179.455 176.870 -0.038 0.000 1.073 53 L CA 2.226 57.057 54.840 -0.015 0.000 0.753 53 L CB -0.284 41.762 42.059 -0.021 0.000 0.890 53 L HN 0.492 nan 8.230 nan 0.000 0.432 54 T N -3.306 111.193 114.554 -0.091 0.000 3.144 54 T HA 0.124 4.473 4.350 -0.001 0.000 0.249 54 T C 0.529 175.162 174.700 -0.113 0.000 1.089 54 T CA -0.440 61.597 62.100 -0.106 0.000 0.989 54 T CB -0.081 68.697 68.868 -0.151 0.000 0.992 54 T HN 0.020 nan 8.240 nan 0.000 0.540 55 K N 1.429 121.783 120.400 -0.078 0.000 2.123 55 K HA 0.359 4.678 4.320 -0.001 0.000 0.248 55 K C -0.183 176.492 176.600 0.126 0.000 0.969 55 K CA -0.695 55.564 56.287 -0.047 0.000 0.882 55 K CB 0.902 33.388 32.500 -0.023 0.000 1.080 55 K HN 0.475 nan 8.250 nan 0.000 0.441 56 H N 1.192 120.232 119.070 -0.051 0.000 2.815 56 H HA 0.199 4.754 4.556 -0.001 0.000 0.350 56 H C -0.207 175.246 175.328 0.209 0.000 1.080 56 H CA -0.178 55.832 56.048 -0.064 0.000 1.433 56 H CB 0.596 30.157 29.762 -0.336 0.000 1.432 56 H HN 0.110 nan 8.280 nan 0.000 0.592 57 L N 3.390 124.793 121.223 0.300 0.000 2.381 57 L HA 0.201 4.540 4.340 -0.001 0.000 0.268 57 L C -0.846 176.320 176.870 0.494 0.000 0.997 57 L CA -1.048 54.035 54.840 0.404 0.000 0.818 57 L CB 1.547 43.727 42.059 0.201 0.000 1.310 57 L HN 0.549 nan 8.230 nan 0.000 0.416 58 Y N 2.214 122.782 120.300 0.446 0.000 2.336 58 Y HA 0.300 4.849 4.550 -0.002 0.000 0.335 58 Y C -0.515 175.505 175.900 0.199 0.000 1.046 58 Y CA -0.394 57.949 58.100 0.405 0.000 1.198 58 Y CB 0.969 39.581 38.460 0.253 0.000 1.182 58 Y HN 0.454 nan 8.280 nan 0.000 0.502 59 D N 3.836 123.946 120.400 -0.484 0.000 2.461 59 D HA 0.126 4.765 4.640 -0.001 0.000 0.240 59 D C 0.612 176.437 176.300 -0.792 0.000 1.094 59 D CA -0.010 53.699 54.000 -0.486 0.000 0.868 59 D CB 1.231 41.905 40.800 -0.209 0.000 1.062 59 D HN 0.695 nan 8.370 nan 0.000 0.530 60 S N 1.605 116.740 115.700 -0.942 0.000 2.419 60 S HA -0.198 4.271 4.470 -0.001 0.000 0.233 60 S C 1.883 176.196 174.600 -0.478 0.000 1.016 60 S CA 1.191 58.858 58.200 -0.889 0.000 0.974 60 S CB -0.294 62.099 63.200 -1.344 0.000 0.786 60 S HN 0.400 nan 8.310 nan 0.000 0.492 61 S N 1.945 117.454 115.700 -0.318 0.000 2.447 61 S HA 0.040 4.509 4.470 -0.001 0.000 0.233 61 S C 1.568 176.125 174.600 -0.071 0.000 1.006 61 S CA 0.389 58.508 58.200 -0.135 0.000 0.957 61 S CB -0.354 62.788 63.200 -0.096 0.000 0.773 61 S HN 0.405 nan 8.310 nan 0.000 0.507 62 K N 1.448 121.789 120.400 -0.099 0.000 2.444 62 K HA 0.256 4.575 4.320 -0.001 0.000 0.193 62 K C 0.445 177.056 176.600 0.018 0.000 1.024 62 K CA 0.144 56.408 56.287 -0.038 0.000 1.077 62 K CB 0.240 32.708 32.500 -0.053 0.000 0.833 62 K HN 0.410 nan 8.250 nan 0.000 0.517 63 S N 0.560 116.290 115.700 0.049 0.000 2.552 63 S HA 0.309 4.778 4.470 -0.001 0.000 0.314 63 S C 0.767 175.476 174.600 0.182 0.000 1.099 63 S CA -0.731 57.556 58.200 0.144 0.000 1.070 63 S CB 1.252 64.600 63.200 0.248 0.000 0.998 63 S HN 0.098 nan 8.310 nan 0.000 0.474 64 R N 1.827 122.415 120.500 0.148 0.000 2.115 64 R HA -0.034 4.306 4.340 -0.001 0.000 0.230 64 R C 1.721 178.120 176.300 0.165 0.000 1.111 64 R CA 1.740 57.924 56.100 0.139 0.000 0.976 64 R CB -0.471 29.887 30.300 0.098 0.000 0.870 64 R HN 0.819 nan 8.270 nan 0.000 0.445 65 T N -2.504 112.162 114.554 0.187 0.000 3.129 65 T HA -0.042 4.307 4.350 -0.001 0.000 0.251 65 T C 0.384 175.229 174.700 0.242 0.000 1.117 65 T CA -0.321 61.887 62.100 0.179 0.000 1.034 65 T CB -0.341 68.623 68.868 0.160 0.000 0.968 65 T HN 0.146 nan 8.240 nan 0.000 0.526 66 Y N 3.083 123.496 120.300 0.188 0.000 2.620 66 Y HA 0.266 4.815 4.550 -0.001 0.000 0.330 66 Y C -0.152 175.842 175.900 0.158 0.000 1.186 66 Y CA -0.735 57.504 58.100 0.231 0.000 1.467 66 Y CB 0.238 38.852 38.460 0.255 0.000 1.262 66 Y HN 0.251 nan 8.280 nan 0.000 0.550 67 E N 6.204 126.116 120.200 -0.480 0.000 2.191 67 E HA 0.205 4.554 4.350 -0.001 0.000 0.263 67 E C -1.080 175.048 176.600 -0.787 0.000 0.881 67 E CA -1.101 54.984 56.400 -0.524 0.000 0.757 67 E CB 1.604 31.184 29.700 -0.199 0.000 1.147 67 E HN 0.538 nan 8.360 nan 0.000 0.414 68 K N 2.343 122.296 120.400 -0.745 0.000 2.355 68 K HA -0.038 4.281 4.320 -0.001 0.000 0.270 68 K C -0.207 176.305 176.600 -0.148 0.000 1.003 68 K CA 0.494 56.554 56.287 -0.379 0.000 0.957 68 K CB 0.656 33.083 32.500 -0.122 0.000 0.939 68 K HN 0.543 nan 8.250 nan 0.000 0.482 69 D N 1.337 121.732 120.400 -0.009 0.000 3.001 69 D HA 0.114 4.754 4.640 -0.001 0.000 0.183 69 D C 0.753 177.090 176.300 0.061 0.000 1.502 69 D CA 1.174 55.188 54.000 0.023 0.000 1.490 69 D CB 0.020 40.849 40.800 0.047 0.000 1.274 69 D HN 0.746 nan 8.370 nan 0.000 0.269 70 G N 0.501 109.395 108.800 0.157 0.000 2.176 70 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 70 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 70 G C 0.331 175.289 174.900 0.097 0.000 0.979 70 G CA 0.686 45.806 45.100 0.033 0.000 0.641 70 G HN 0.489 nan 8.290 nan 0.000 0.530 71 T N 2.546 117.209 114.554 0.182 0.000 2.829 71 T HA 0.341 4.690 4.350 -0.001 0.000 0.293 71 T C 0.844 175.659 174.700 0.191 0.000 0.970 71 T CA 0.471 62.682 62.100 0.186 0.000 1.168 71 T CB 0.672 69.700 68.868 0.266 0.000 0.911 71 T HN 0.410 nan 8.240 nan 0.000 0.535 72 K N 1.881 122.342 120.400 0.100 0.000 2.258 72 K HA 0.533 4.852 4.320 -0.001 0.000 0.264 72 K C -0.386 176.196 176.600 -0.030 0.000 1.007 72 K CA -0.527 55.787 56.287 0.045 0.000 0.941 72 K CB 0.989 33.503 32.500 0.023 0.000 0.966 72 K HN 0.336 nan 8.250 nan 0.000 0.480 73 V N 1.364 121.192 119.914 -0.143 0.000 3.023 73 V HA 0.172 4.291 4.120 -0.001 0.000 0.294 73 V C -1.853 174.093 176.094 -0.246 0.000 1.324 73 V CA -0.635 61.526 62.300 -0.230 0.000 0.979 73 V CB 2.089 33.587 31.823 -0.541 0.000 1.093 73 V HN 0.913 nan 8.190 nan 0.000 0.434 74 E N 4.977 125.056 120.200 -0.201 0.000 2.171 74 E HA 0.629 4.978 4.350 -0.001 0.000 0.271 74 E C -1.184 175.267 176.600 -0.248 0.000 0.916 74 E CA -0.982 55.288 56.400 -0.217 0.000 0.774 74 E CB 1.838 31.445 29.700 -0.155 0.000 1.128 74 E HN 0.707 nan 8.360 nan 0.000 0.403 75 M N 4.630 124.037 119.600 -0.323 0.000 2.101 75 M HA 0.386 4.865 4.480 -0.001 0.000 0.340 75 M C -1.729 174.298 176.300 -0.456 0.000 1.057 75 M CA -0.451 54.615 55.300 -0.389 0.000 0.984 75 M CB 1.030 33.386 32.600 -0.405 0.000 1.560 75 M HN 0.299 nan 8.290 nan 0.000 0.435 76 N N 4.787 123.206 118.700 -0.468 0.000 2.372 76 N HA 0.425 5.165 4.740 -0.001 0.000 0.291 76 N C -1.664 173.551 175.510 -0.491 0.000 1.024 76 N CA -0.138 52.698 53.050 -0.358 0.000 0.873 76 N CB 1.252 39.623 38.487 -0.194 0.000 1.206 76 N HN 0.586 nan 8.380 nan 0.000 0.486 77 Y N -0.564 119.671 120.300 -0.107 0.000 2.630 77 Y HA 0.260 4.810 4.550 -0.001 0.000 0.337 77 Y C 1.655 177.544 175.900 -0.020 0.000 1.051 77 Y CA -1.019 57.053 58.100 -0.047 0.000 1.121 77 Y CB 0.781 39.185 38.460 -0.093 0.000 1.299 77 Y HN 0.094 nan 8.280 nan 0.000 0.498 78 V N -0.172 119.863 119.914 0.203 0.000 2.332 78 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 78 V C 1.470 177.639 176.094 0.124 0.000 1.055 78 V CA 2.575 64.943 62.300 0.112 0.000 1.038 78 V CB -0.550 31.331 31.823 0.097 0.000 0.651 78 V HN 0.820 nan 8.190 nan 0.000 0.450 79 S N -1.093 114.713 115.700 0.177 0.000 2.575 79 S HA 0.467 4.937 4.470 -0.001 0.000 0.215 79 S C 0.568 175.327 174.600 0.264 0.000 0.966 79 S CA 0.683 59.011 58.200 0.215 0.000 0.911 79 S CB 0.372 63.735 63.200 0.271 0.000 0.780 79 S HN 0.858 nan 8.310 nan 0.000 0.514 80 G N -0.330 108.561 108.800 0.151 0.000 2.341 80 G HA2 0.361 4.320 3.960 -0.001 0.000 0.293 80 G HA3 0.361 4.320 3.960 -0.001 0.000 0.293 80 G C -1.512 173.348 174.900 -0.067 0.000 1.298 80 G CA -0.710 44.450 45.100 0.100 0.000 0.868 80 G HN 0.010 nan 8.290 nan 0.000 0.540 81 T N -0.090 114.401 114.554 -0.106 0.000 2.916 81 T HA 0.732 5.081 4.350 -0.001 0.000 0.298 81 T C -0.268 174.286 174.700 -0.243 0.000 1.031 81 T CA 0.037 62.036 62.100 -0.169 0.000 0.993 81 T CB 1.576 70.378 68.868 -0.111 0.000 1.045 81 T HN 1.769 nan 8.240 nan 0.000 0.454 82 V N 0.225 119.907 119.914 -0.386 0.000 3.001 82 V HA 1.045 5.164 4.120 -0.001 0.000 0.314 82 V C -0.440 175.386 176.094 -0.446 0.000 1.099 82 V CA -0.951 61.046 62.300 -0.505 0.000 0.989 82 V CB 1.895 33.122 31.823 -0.994 0.000 1.040 82 V HN 1.048 nan 8.190 nan 0.000 0.434 83 S N 0.906 116.382 115.700 -0.373 0.000 2.588 83 S HA 1.058 5.527 4.470 -0.001 0.000 0.275 83 S C -0.112 174.333 174.600 -0.258 0.000 1.130 83 S CA 0.070 58.095 58.200 -0.291 0.000 0.855 83 S CB 1.684 64.772 63.200 -0.186 0.000 1.116 83 S HN 2.370 nan 8.310 nan 0.000 0.472 84 G N 0.469 109.134 108.800 -0.225 0.000 2.623 84 G HA2 0.513 4.472 3.960 -0.001 0.000 0.085 84 G HA3 0.513 4.472 3.960 -0.001 0.000 0.085 84 G C -1.565 173.290 174.900 -0.076 0.000 1.116 84 G CA -0.046 44.958 45.100 -0.160 0.000 1.200 84 G HN 1.642 nan 8.290 nan 0.000 0.556 85 F N -1.443 118.389 119.950 -0.197 0.000 2.668 85 F HA 0.834 5.361 4.527 -0.001 0.000 0.309 85 F C -1.371 174.285 175.800 -0.240 0.000 1.117 85 F CA -1.948 55.932 58.000 -0.200 0.000 0.951 85 F CB 0.869 39.832 39.000 -0.062 0.000 1.323 85 F HN 0.355 nan 8.300 nan 0.000 0.451 86 F N 1.542 121.548 119.950 0.093 0.000 2.429 86 F HA 0.621 5.147 4.527 -0.002 0.000 0.348 86 F C 0.619 176.392 175.800 -0.045 0.000 1.109 86 F CA 0.318 58.269 58.000 -0.082 0.000 1.232 86 F CB 1.343 40.296 39.000 -0.078 0.000 1.157 86 F HN 0.618 nan 8.300 nan 0.000 0.564 87 S N 1.476 117.085 115.700 -0.152 0.000 2.651 87 S HA 0.598 5.067 4.470 -0.001 0.000 0.279 87 S C -1.282 173.059 174.600 -0.432 0.000 1.148 87 S CA -1.090 56.982 58.200 -0.214 0.000 0.837 87 S CB 2.487 65.606 63.200 -0.134 0.000 1.138 87 S HN 0.509 nan 8.310 nan 0.000 0.478 88 K N 0.955 121.268 120.400 -0.145 0.000 2.427 88 K HA 0.661 4.980 4.320 -0.001 0.000 0.252 88 K C -1.976 174.812 176.600 0.313 0.000 0.931 88 K CA -0.401 55.911 56.287 0.043 0.000 0.793 88 K CB 1.404 33.889 32.500 -0.024 0.000 1.211 88 K HN 0.600 nan 8.250 nan 0.000 0.426 89 D N 2.343 123.046 120.400 0.505 0.000 2.692 89 D HA 0.164 4.803 4.640 -0.001 0.000 0.290 89 D C -1.624 174.855 176.300 0.299 0.000 1.281 89 D CA -0.614 53.655 54.000 0.449 0.000 0.804 89 D CB 1.266 42.434 40.800 0.614 0.000 1.331 89 D HN 0.426 nan 8.370 nan 0.000 0.432 90 L N 1.468 122.823 121.223 0.220 0.000 2.477 90 L HA 0.280 4.619 4.340 -0.001 0.000 0.272 90 L C -0.763 176.158 176.870 0.085 0.000 1.157 90 L CA 0.298 55.224 54.840 0.142 0.000 0.889 90 L CB 0.364 42.497 42.059 0.124 0.000 1.158 90 L HN 0.141 nan 8.230 nan 0.000 0.473 91 V N 4.600 124.539 119.914 0.042 0.000 2.398 91 V HA 0.457 4.576 4.120 -0.001 0.000 0.286 91 V C 0.117 176.177 176.094 -0.056 0.000 1.026 91 V CA -0.513 61.756 62.300 -0.051 0.000 0.868 91 V CB 1.733 33.483 31.823 -0.121 0.000 0.982 91 V HN 0.825 nan 8.190 nan 0.000 0.443 92 T N 4.541 119.074 114.554 -0.036 0.000 2.791 92 T HA 0.496 4.845 4.350 -0.001 0.000 0.288 92 T C -0.394 174.282 174.700 -0.039 0.000 0.999 92 T CA -0.396 61.692 62.100 -0.021 0.000 0.952 92 T CB 1.230 70.114 68.868 0.027 0.000 0.938 92 T HN 0.634 nan 8.240 nan 0.000 0.444 93 V N 1.287 121.158 119.914 -0.073 0.000 2.378 93 V HA 0.943 5.062 4.120 -0.001 0.000 0.288 93 V C 0.780 176.857 176.094 -0.029 0.000 1.016 93 V CA 0.054 62.309 62.300 -0.076 0.000 0.840 93 V CB 0.264 31.992 31.823 -0.159 0.000 0.994 93 V HN 1.122 nan 8.190 nan 0.000 0.431 94 G N 5.845 114.653 108.800 0.012 0.000 2.556 94 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.283 94 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.283 94 G C 0.190 175.109 174.900 0.032 0.000 1.177 94 G CA 0.786 45.909 45.100 0.037 0.000 0.978 94 G HN 1.767 nan 8.290 nan 0.000 0.554 95 N N 0.190 118.906 118.700 0.027 0.000 2.321 95 N HA 0.501 5.240 4.740 -0.001 0.000 0.242 95 N C 0.246 175.763 175.510 0.011 0.000 1.141 95 N CA -0.222 52.842 53.050 0.023 0.000 0.864 95 N CB 0.375 38.879 38.487 0.028 0.000 1.100 95 N HN 0.576 nan 8.380 nan 0.000 0.510 96 L N 0.838 122.059 121.223 -0.002 0.000 2.334 96 L HA 0.579 4.918 4.340 -0.001 0.000 0.277 96 L C 0.187 177.041 176.870 -0.026 0.000 1.075 96 L CA -0.724 54.107 54.840 -0.016 0.000 0.804 96 L CB 1.349 43.389 42.059 -0.031 0.000 1.174 96 L HN 0.291 nan 8.230 nan 0.000 0.438 97 S N 3.898 119.586 115.700 -0.021 0.000 2.556 97 S HA 0.892 5.361 4.470 -0.001 0.000 0.271 97 S C -1.006 173.586 174.600 -0.014 0.000 1.135 97 S CA -0.836 57.353 58.200 -0.019 0.000 0.858 97 S CB 2.169 65.375 63.200 0.010 0.000 1.114 97 S HN 0.693 nan 8.310 nan 0.000 0.468 98 L N -2.043 119.176 121.223 -0.007 0.000 2.612 98 L HA 0.751 5.090 4.340 -0.001 0.000 0.256 98 L C -3.390 173.534 176.870 0.089 0.000 0.949 98 L CA -2.346 52.511 54.840 0.028 0.000 0.867 98 L CB 1.593 43.655 42.059 0.004 0.000 1.417 98 L HN 0.370 nan 8.230 nan 0.000 0.414 99 P HA 0.196 nan 4.420 nan 0.000 0.264 99 P C -1.740 175.710 177.300 0.250 0.000 1.193 99 P CA 0.668 63.861 63.100 0.156 0.000 0.763 99 P CB 0.023 31.785 31.700 0.103 0.000 0.810 100 Y N 1.573 121.930 120.300 0.095 0.000 2.482 100 Y HA 0.318 4.867 4.550 -0.001 0.000 0.334 100 Y C -0.242 175.777 175.900 0.199 0.000 1.091 100 Y CA -1.202 56.959 58.100 0.101 0.000 1.027 100 Y CB 1.939 40.438 38.460 0.066 0.000 1.306 100 Y HN 0.141 nan 8.280 nan 0.000 0.446 101 K N 5.889 126.065 120.400 -0.374 0.000 2.297 101 K HA 0.485 4.805 4.320 -0.001 0.000 0.286 101 K C -1.350 175.206 176.600 -0.073 0.000 1.053 101 K CA -0.054 56.077 56.287 -0.259 0.000 0.940 101 K CB 0.305 32.553 32.500 -0.419 0.000 1.019 101 K HN 0.523 nan 8.250 nan 0.000 0.475 102 F N 1.990 121.977 119.950 0.062 0.000 2.715 102 F HA 0.568 5.094 4.527 -0.001 0.000 0.318 102 F C -1.249 174.650 175.800 0.166 0.000 1.141 102 F CA -1.397 56.684 58.000 0.135 0.000 0.950 102 F CB 0.786 39.827 39.000 0.068 0.000 1.374 102 F HN 0.155 nan 8.300 nan 0.000 0.477 103 I N 1.428 122.124 120.570 0.210 0.000 2.354 103 I HA 0.270 4.439 4.170 -0.001 0.000 0.292 103 I C -0.634 175.473 176.117 -0.017 0.000 0.989 103 I CA -0.548 60.669 61.300 -0.138 0.000 1.188 103 I CB 1.665 39.537 38.000 -0.213 0.000 1.342 103 I HN 0.591 nan 8.210 nan 0.000 0.457 104 E N 5.454 125.433 120.200 -0.369 0.000 2.129 104 E HA 0.236 4.585 4.350 -0.001 0.000 0.283 104 E C -0.859 175.481 176.600 -0.434 0.000 1.080 104 E CA -0.377 55.811 56.400 -0.355 0.000 0.867 104 E CB 1.464 30.716 29.700 -0.746 0.000 1.056 104 E HN 0.299 nan 8.360 nan 0.000 0.404 105 V N 5.721 125.549 119.914 -0.144 0.000 2.498 105 V HA 0.092 4.211 4.120 -0.001 0.000 0.279 105 V C 1.098 177.133 176.094 -0.099 0.000 1.048 105 V CA 0.158 62.338 62.300 -0.199 0.000 0.967 105 V CB 0.941 32.598 31.823 -0.276 0.000 0.988 105 V HN 0.641 nan 8.190 nan 0.000 0.473 106 I N -0.198 120.316 120.570 -0.094 0.000 4.227 106 I HA 0.508 4.677 4.170 -0.001 0.000 0.334 106 I C 0.097 176.209 176.117 -0.009 0.000 1.341 106 I CA 0.227 61.531 61.300 0.007 0.000 1.123 106 I CB 0.928 38.984 38.000 0.094 0.000 1.097 106 I HN 0.467 nan 8.210 nan 0.000 0.399 107 D N 2.088 122.444 120.400 -0.074 0.000 2.602 107 D HA 0.227 4.866 4.640 -0.001 0.000 0.245 107 D C 0.348 176.573 176.300 -0.126 0.000 1.325 107 D CA 0.024 53.983 54.000 -0.068 0.000 0.952 107 D CB 1.984 42.747 40.800 -0.062 0.000 1.317 107 D HN 0.226 nan 8.370 nan 0.000 0.577 108 T N 0.274 114.783 114.554 -0.074 0.000 3.085 108 T HA 0.107 4.456 4.350 -0.001 0.000 0.264 108 T C 1.089 175.800 174.700 0.017 0.000 1.019 108 T CA -0.282 61.760 62.100 -0.097 0.000 0.910 108 T CB 0.066 68.882 68.868 -0.088 0.000 1.059 108 T HN 0.077 nan 8.240 nan 0.000 0.542 109 N N 2.289 121.000 118.700 0.017 0.000 2.289 109 N HA 0.005 4.744 4.740 -0.001 0.000 0.184 109 N C 1.949 177.491 175.510 0.055 0.000 1.016 109 N CA 1.302 54.376 53.050 0.040 0.000 0.872 109 N CB -0.630 37.869 38.487 0.021 0.000 0.973 109 N HN 0.665 nan 8.380 nan 0.000 0.433 110 G N -1.631 107.192 108.800 0.039 0.000 2.848 110 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.208 110 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.208 110 G C 0.352 175.350 174.900 0.163 0.000 1.152 110 G CA -0.099 45.035 45.100 0.056 0.000 0.789 110 G HN 0.205 nan 8.290 nan 0.000 0.531 111 F N 1.335 121.274 119.950 -0.019 0.000 2.805 111 F HA 0.428 4.954 4.527 -0.001 0.000 0.317 111 F C -0.161 175.694 175.800 0.091 0.000 1.146 111 F CA -1.486 56.531 58.000 0.027 0.000 1.265 111 F CB 0.318 39.289 39.000 -0.049 0.000 0.992 111 F HN -0.070 nan 8.300 nan 0.000 0.511 112 E N 1.255 121.553 120.200 0.163 0.000 2.222 112 E HA 0.344 4.694 4.350 -0.001 0.000 0.272 112 E C -1.483 175.156 176.600 0.065 0.000 0.982 112 E CA -1.586 54.855 56.400 0.067 0.000 0.842 112 E CB 0.870 30.606 29.700 0.059 0.000 1.144 112 E HN 0.059 nan 8.360 nan 0.000 0.397 113 P HA 0.043 nan 4.420 nan 0.000 0.249 113 P C 0.861 178.132 177.300 -0.048 0.000 1.229 113 P CA 0.390 63.489 63.100 -0.002 0.000 0.788 113 P CB 0.371 32.072 31.700 0.002 0.000 1.072 114 T N -0.211 114.295 114.554 -0.080 0.000 2.665 114 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 114 T C 1.573 176.104 174.700 -0.282 0.000 1.035 114 T CA 1.405 63.409 62.100 -0.161 0.000 1.151 114 T CB -0.839 67.892 68.868 -0.228 0.000 0.862 114 T HN 0.072 nan 8.240 nan 0.000 0.438 115 Y N 1.707 121.640 120.300 -0.612 0.000 2.163 115 Y HA -0.130 4.419 4.550 -0.001 0.000 0.288 115 Y C 2.752 178.389 175.900 -0.438 0.000 1.136 115 Y CA 1.262 58.966 58.100 -0.659 0.000 1.147 115 Y CB -0.851 37.322 38.460 -0.477 0.000 0.987 115 Y HN 0.129 nan 8.280 nan 0.000 0.509 116 T N 0.118 114.520 114.554 -0.253 0.000 2.867 116 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 116 T C 1.908 176.478 174.700 -0.216 0.000 1.057 116 T CA 1.143 63.092 62.100 -0.251 0.000 1.136 116 T CB -0.517 68.284 68.868 -0.111 0.000 0.874 116 T HN 0.415 nan 8.240 nan 0.000 0.466 117 A N 0.809 123.537 122.820 -0.153 0.000 2.206 117 A HA 0.314 4.633 4.320 -0.001 0.000 0.211 117 A C 1.261 178.841 177.584 -0.007 0.000 1.158 117 A CA 0.128 52.132 52.037 -0.055 0.000 0.761 117 A CB 0.069 19.067 19.000 -0.002 0.000 0.801 117 A HN 0.379 nan 8.150 nan 0.000 0.473 118 S N -1.459 114.122 115.700 -0.198 0.000 2.689 118 S HA 0.459 4.928 4.470 -0.001 0.000 0.306 118 S C 0.839 175.145 174.600 -0.490 0.000 1.104 118 S CA 0.115 58.138 58.200 -0.295 0.000 0.973 118 S CB 1.626 64.635 63.200 -0.318 0.000 1.121 118 S HN 0.464 nan 8.310 nan 0.000 0.523 119 T N -1.238 113.014 114.554 -0.502 0.000 3.129 119 T HA 0.320 4.670 4.350 -0.001 0.000 0.267 119 T C 0.152 174.474 174.700 -0.629 0.000 1.018 119 T CA -0.457 61.399 62.100 -0.407 0.000 0.903 119 T CB -0.798 68.030 68.868 -0.066 0.000 1.067 119 T HN 0.475 nan 8.240 nan 0.000 0.549 120 F N 0.839 120.210 119.950 -0.965 0.000 2.382 120 F HA 0.641 5.167 4.527 -0.001 0.000 0.331 120 F C 0.560 176.017 175.800 -0.572 0.000 1.121 120 F CA -1.200 56.193 58.000 -1.012 0.000 1.183 120 F CB 0.698 38.972 39.000 -1.211 0.000 1.207 120 F HN -0.231 nan 8.300 nan 0.000 0.555 121 D N 1.081 121.251 120.400 -0.384 0.000 2.259 121 D HA 0.224 4.863 4.640 -0.001 0.000 0.216 121 D C 0.872 177.104 176.300 -0.114 0.000 0.961 121 D CA 1.095 54.964 54.000 -0.219 0.000 0.878 121 D CB 0.315 41.036 40.800 -0.132 0.000 1.009 121 D HN 0.748 nan 8.370 nan 0.000 0.490 122 G N -0.295 108.250 108.800 -0.426 0.000 2.827 122 G HA2 0.647 4.606 3.960 -0.001 0.000 0.296 122 G HA3 0.647 4.606 3.960 -0.001 0.000 0.296 122 G C -1.444 173.077 174.900 -0.633 0.000 1.362 122 G CA -0.611 43.899 45.100 -0.983 0.000 0.809 122 G HN -0.012 nan 8.290 nan 0.000 0.522 123 I N 0.194 120.180 120.570 -0.973 0.000 2.545 123 I HA 0.447 4.616 4.170 -0.001 0.000 0.292 123 I C -1.066 174.910 176.117 -0.235 0.000 1.040 123 I CA -0.666 60.374 61.300 -0.434 0.000 1.068 123 I CB 2.431 40.216 38.000 -0.358 0.000 1.251 123 I HN 0.254 nan 8.210 nan 0.000 0.424 124 L N 5.537 126.638 121.223 -0.205 0.000 2.324 124 L HA 0.624 4.963 4.340 -0.001 0.000 0.274 124 L C 0.323 177.101 176.870 -0.153 0.000 1.012 124 L CA -0.279 54.365 54.840 -0.327 0.000 0.859 124 L CB 1.028 42.690 42.059 -0.661 0.000 1.224 124 L HN 0.722 nan 8.230 nan 0.000 0.429 125 G N 4.365 113.146 108.800 -0.033 0.000 2.483 125 G HA2 0.403 4.362 3.960 -0.001 0.000 0.248 125 G HA3 0.403 4.362 3.960 -0.001 0.000 0.248 125 G C -0.032 174.870 174.900 0.004 0.000 1.248 125 G CA -0.362 44.767 45.100 0.049 0.000 0.838 125 G HN 0.699 nan 8.290 nan 0.000 0.566 126 L N 2.449 123.707 121.223 0.059 0.000 3.431 126 L HA 0.302 4.642 4.340 -0.001 0.000 0.316 126 L C 1.309 178.455 176.870 0.459 0.000 1.305 126 L CA -0.390 54.484 54.840 0.057 0.000 0.995 126 L CB 0.456 42.314 42.059 -0.334 0.000 1.411 126 L HN 0.693 nan 8.230 nan 0.000 0.610 127 G N -0.921 108.102 108.800 0.372 0.000 2.641 127 G HA2 0.327 4.286 3.960 -0.001 0.000 0.239 127 G HA3 0.327 4.286 3.960 -0.001 0.000 0.239 127 G C -1.432 173.570 174.900 0.171 0.000 1.402 127 G CA -0.328 44.985 45.100 0.356 0.000 1.046 127 G HN 0.006 nan 8.290 nan 0.000 0.565 128 W N -0.831 120.464 121.300 -0.009 0.000 2.497 128 W HA 0.533 5.192 4.660 -0.002 0.000 0.359 128 W C 1.624 178.143 176.519 -0.000 0.000 1.131 128 W CA -0.689 56.665 57.345 0.015 0.000 1.280 128 W CB 1.731 31.100 29.460 -0.151 0.000 1.319 128 W HN 0.543 nan 8.180 nan 0.000 0.626 129 K N 0.345 120.888 120.400 0.238 0.000 2.074 129 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 129 K C 0.967 177.615 176.600 0.080 0.000 1.048 129 K CA 2.121 58.479 56.287 0.118 0.000 0.926 129 K CB -0.084 32.473 32.500 0.095 0.000 0.713 129 K HN 0.424 nan 8.250 nan 0.000 0.444 130 D N 0.598 121.052 120.400 0.090 0.000 2.310 130 D HA -0.128 4.511 4.640 -0.001 0.000 0.212 130 D C 1.564 177.850 176.300 -0.022 0.000 0.965 130 D CA 0.547 54.562 54.000 0.025 0.000 0.879 130 D CB 0.078 40.885 40.800 0.013 0.000 0.921 130 D HN 0.183 nan 8.370 nan 0.000 0.510 131 L N 0.413 121.614 121.223 -0.036 0.000 2.418 131 L HA 0.064 4.403 4.340 -0.001 0.000 0.218 131 L C 0.801 177.636 176.870 -0.057 0.000 1.125 131 L CA 0.260 55.028 54.840 -0.121 0.000 0.835 131 L CB -0.267 41.662 42.059 -0.216 0.000 0.953 131 L HN -0.142 nan 8.230 nan 0.000 0.454 132 S N -0.145 115.553 115.700 -0.004 0.000 2.585 132 S HA 0.327 4.796 4.470 -0.001 0.000 0.273 132 S C 0.147 174.755 174.600 0.014 0.000 1.339 132 S CA -0.746 57.466 58.200 0.020 0.000 1.028 132 S CB 0.635 63.857 63.200 0.037 0.000 0.906 132 S HN 0.071 nan 8.310 nan 0.000 0.528 133 I N 1.721 122.320 120.570 0.048 0.000 2.385 133 I HA 0.491 4.661 4.170 -0.001 0.000 0.294 133 I C 1.481 177.690 176.117 0.154 0.000 0.988 133 I CA 0.539 61.890 61.300 0.085 0.000 1.265 133 I CB 0.061 38.109 38.000 0.080 0.000 1.388 133 I HN 1.170 nan 8.210 nan 0.000 0.480 134 G N 4.333 113.172 108.800 0.066 0.000 2.136 134 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.242 134 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.242 134 G C 0.460 175.239 174.900 -0.202 0.000 0.989 134 G CA 0.185 45.201 45.100 -0.140 0.000 0.682 134 G HN 0.714 nan 8.290 nan 0.000 0.522 135 S N -2.223 113.420 115.700 -0.096 0.000 3.524 135 S HA -0.183 4.286 4.470 -0.001 0.000 0.377 135 S C 0.571 175.101 174.600 -0.116 0.000 0.949 135 S CA 0.778 58.927 58.200 -0.085 0.000 1.264 135 S CB -1.132 62.019 63.200 -0.082 0.000 0.918 135 S HN 1.596 nan 8.310 nan 0.000 0.517 136 V N 2.152 122.005 119.914 -0.103 0.000 2.383 136 V HA 0.230 4.350 4.120 -0.001 0.000 0.275 136 V C 0.719 176.785 176.094 -0.046 0.000 1.036 136 V CA -0.930 61.290 62.300 -0.134 0.000 0.889 136 V CB 1.200 32.927 31.823 -0.159 0.000 0.985 136 V HN 0.441 nan 8.190 nan 0.000 0.459 137 D N 6.248 126.623 120.400 -0.042 0.000 2.425 137 D HA 0.174 4.813 4.640 -0.001 0.000 0.247 137 D C -2.331 174.014 176.300 0.074 0.000 1.147 137 D CA -0.759 53.240 54.000 -0.000 0.000 0.879 137 D CB 1.237 42.032 40.800 -0.008 0.000 1.179 137 D HN 0.319 nan 8.370 nan 0.000 0.456 138 P HA 0.032 nan 4.420 nan 0.000 0.267 138 P C 1.196 178.434 177.300 -0.103 0.000 1.200 138 P CA -0.131 62.936 63.100 -0.055 0.000 0.772 138 P CB 0.781 32.298 31.700 -0.304 0.000 0.855 139 I N 2.054 122.515 120.570 -0.183 0.000 2.118 139 I HA -0.274 3.895 4.170 -0.001 0.000 0.241 139 I C 2.032 177.980 176.117 -0.281 0.000 1.070 139 I CA 1.694 62.738 61.300 -0.427 0.000 1.327 139 I CB -0.441 37.204 38.000 -0.593 0.000 1.034 139 I HN 0.177 nan 8.210 nan 0.000 0.405 140 V N 0.151 119.918 119.914 -0.245 0.000 2.515 140 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 140 V C 2.331 178.272 176.094 -0.256 0.000 1.058 140 V CA 1.180 63.386 62.300 -0.157 0.000 1.064 140 V CB -0.146 31.747 31.823 0.116 0.000 0.675 140 V HN 0.241 nan 8.190 nan 0.000 0.461 141 V N -0.390 119.230 119.914 -0.490 0.000 2.307 141 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 141 V C 2.577 178.557 176.094 -0.191 0.000 1.045 141 V CA 1.729 63.775 62.300 -0.422 0.000 1.024 141 V CB -0.555 30.945 31.823 -0.539 0.000 0.651 141 V HN 0.527 nan 8.190 nan 0.000 0.449 142 E N 0.102 120.217 120.200 -0.140 0.000 2.085 142 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 142 E C 2.248 178.816 176.600 -0.053 0.000 0.994 142 E CA 1.228 57.597 56.400 -0.053 0.000 0.801 142 E CB -0.294 29.422 29.700 0.027 0.000 0.743 142 E HN 0.508 nan 8.360 nan 0.000 0.453 143 L N 0.864 122.038 121.223 -0.082 0.000 2.046 143 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 143 L C 2.719 179.566 176.870 -0.037 0.000 1.077 143 L CA 1.123 55.927 54.840 -0.060 0.000 0.747 143 L CB -0.337 41.676 42.059 -0.075 0.000 0.896 143 L HN 0.024 nan 8.230 nan 0.000 0.432 144 K N 0.101 120.475 120.400 -0.043 0.000 2.155 144 K HA -0.119 4.200 4.320 -0.001 0.000 0.203 144 K C 1.742 178.334 176.600 -0.014 0.000 1.052 144 K CA 0.958 57.234 56.287 -0.019 0.000 0.948 144 K CB -0.013 32.480 32.500 -0.011 0.000 0.728 144 K HN 0.265 nan 8.250 nan 0.000 0.448 145 N N 1.390 120.075 118.700 -0.025 0.000 2.289 145 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 145 N C 1.156 176.664 175.510 -0.004 0.000 1.016 145 N CA 1.003 54.046 53.050 -0.012 0.000 0.872 145 N CB 0.037 38.513 38.487 -0.018 0.000 0.973 145 N HN 0.345 nan 8.380 nan 0.000 0.433 146 Q N -0.081 119.715 119.800 -0.006 0.000 2.280 146 Q HA 0.185 4.525 4.340 -0.001 0.000 0.201 146 Q C -0.298 175.703 176.000 0.001 0.000 0.890 146 Q CA -0.213 55.590 55.803 -0.000 0.000 0.947 146 Q CB 0.249 28.988 28.738 0.001 0.000 1.081 146 Q HN 0.231 nan 8.270 nan 0.000 0.502 147 N N 0.731 119.432 118.700 0.001 0.000 2.747 147 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 147 N C -0.094 175.419 175.510 0.005 0.000 1.107 147 N CA 0.673 53.726 53.050 0.005 0.000 0.707 147 N CB -0.326 38.166 38.487 0.008 0.000 1.054 147 N HN 0.310 nan 8.380 nan 0.000 0.555 148 K N -0.013 120.387 120.400 0.000 0.000 2.379 148 K HA 0.186 4.505 4.320 -0.001 0.000 0.194 148 K C 1.085 177.687 176.600 0.003 0.000 1.031 148 K CA 0.813 57.100 56.287 -0.000 0.000 1.037 148 K CB 0.310 32.805 32.500 -0.008 0.000 0.824 148 K HN 0.482 nan 8.250 nan 0.000 0.516 149 I N -3.383 117.191 120.570 0.006 0.000 2.934 149 I HA 0.308 4.477 4.170 -0.001 0.000 0.306 149 I C 0.551 176.682 176.117 0.024 0.000 1.110 149 I CA -0.976 60.334 61.300 0.017 0.000 1.019 149 I CB 2.038 40.051 38.000 0.022 0.000 1.227 149 I HN -0.265 nan 8.210 nan 0.000 0.434 150 E N 2.110 122.329 120.200 0.031 0.000 2.028 150 E HA -0.014 4.335 4.350 -0.001 0.000 0.191 150 E C -0.193 176.433 176.600 0.043 0.000 0.988 150 E CA 1.342 57.763 56.400 0.034 0.000 0.799 150 E CB -0.125 29.597 29.700 0.036 0.000 0.755 150 E HN 0.630 nan 8.360 nan 0.000 0.447 151 N N -0.280 118.453 118.700 0.056 0.000 2.258 151 N HA 0.327 5.066 4.740 -0.001 0.000 0.299 151 N C -1.011 174.554 175.510 0.091 0.000 1.047 151 N CA -0.214 52.879 53.050 0.071 0.000 0.814 151 N CB 2.062 40.595 38.487 0.077 0.000 1.413 151 N HN -0.065 nan 8.380 nan 0.000 0.478 152 A N 2.271 125.155 122.820 0.106 0.000 3.026 152 A HA 0.350 4.669 4.320 -0.001 0.000 0.272 152 A C -0.074 177.683 177.584 0.289 0.000 1.782 152 A CA 0.037 52.165 52.037 0.152 0.000 1.451 152 A CB -1.288 17.767 19.000 0.093 0.000 1.081 152 A HN 0.557 nan 8.150 nan 0.000 0.611 153 L N -1.293 120.070 121.223 0.233 0.000 2.469 153 L HA 1.027 5.366 4.340 -0.001 0.000 0.256 153 L C -0.761 176.216 176.870 0.178 0.000 1.006 153 L CA -1.113 53.817 54.840 0.151 0.000 0.832 153 L CB 1.215 43.305 42.059 0.052 0.000 1.421 153 L HN 0.356 nan 8.230 nan 0.000 0.410 154 F N -1.967 117.982 119.950 -0.002 0.000 2.675 154 F HA 0.966 5.492 4.527 -0.001 0.000 0.324 154 F C -0.533 175.203 175.800 -0.107 0.000 1.106 154 F CA -0.773 57.172 58.000 -0.092 0.000 0.970 154 F CB 1.902 40.785 39.000 -0.195 0.000 1.385 154 F HN 0.594 nan 8.300 nan 0.000 0.489 155 T N 1.314 115.861 114.554 -0.012 0.000 2.952 155 T HA 0.582 4.931 4.350 -0.001 0.000 0.305 155 T C -2.013 172.548 174.700 -0.230 0.000 1.064 155 T CA -0.382 61.626 62.100 -0.153 0.000 1.008 155 T CB 1.015 69.898 68.868 0.025 0.000 1.078 155 T HN 0.474 nan 8.240 nan 0.000 0.459 156 F N 3.164 123.042 119.950 -0.120 0.000 2.449 156 F HA 0.536 5.062 4.527 -0.001 0.000 0.342 156 F C -0.706 175.055 175.800 -0.065 0.000 1.127 156 F CA -0.988 56.972 58.000 -0.066 0.000 0.975 156 F CB 1.363 40.368 39.000 0.008 0.000 1.146 156 F HN 0.510 nan 8.300 nan 0.000 0.444 157 Y N 5.330 125.654 120.300 0.041 0.000 2.376 157 Y HA 0.624 5.173 4.550 -0.001 0.000 0.326 157 Y C -1.505 174.385 175.900 -0.016 0.000 0.970 157 Y CA -1.187 56.951 58.100 0.062 0.000 1.248 157 Y CB 0.616 38.933 38.460 -0.238 0.000 1.117 157 Y HN 0.465 nan 8.280 nan 0.000 0.476 158 L N 9.036 130.020 121.223 -0.397 0.000 2.395 158 L HA 0.468 4.808 4.340 -0.001 0.000 0.269 158 L C -1.988 174.629 176.870 -0.421 0.000 1.133 158 L CA -1.884 52.675 54.840 -0.468 0.000 0.812 158 L CB 0.400 42.231 42.059 -0.380 0.000 1.125 158 L HN 0.532 nan 8.230 nan 0.000 0.452 159 P HA 0.149 nan 4.420 nan 0.000 0.274 159 P C -1.178 175.912 177.300 -0.351 0.000 1.237 159 P CA -0.213 62.717 63.100 -0.284 0.000 0.793 159 P CB 1.081 32.685 31.700 -0.160 0.000 0.977 160 V N 2.156 121.722 119.914 -0.580 0.000 2.531 160 V HA 0.090 4.209 4.120 -0.001 0.000 0.301 160 V C 1.626 177.580 176.094 -0.232 0.000 1.034 160 V CA -0.309 61.762 62.300 -0.381 0.000 0.865 160 V CB 0.829 32.388 31.823 -0.441 0.000 0.995 160 V HN 0.699 nan 8.190 nan 0.000 0.424 161 H N 3.556 122.521 119.070 -0.176 0.000 2.252 161 H HA -0.181 4.374 4.556 -0.001 0.000 0.292 161 H C 1.540 176.807 175.328 -0.101 0.000 1.082 161 H CA 2.816 58.792 56.048 -0.121 0.000 1.229 161 H CB 0.258 29.964 29.762 -0.092 0.000 1.353 161 H HN 0.728 nan 8.280 nan 0.000 0.488 162 D N -0.435 119.820 120.400 -0.241 0.000 2.317 162 D HA -0.041 4.598 4.640 -0.001 0.000 0.211 162 D C 1.859 178.067 176.300 -0.154 0.000 0.966 162 D CA 0.621 54.461 54.000 -0.267 0.000 0.876 162 D CB 0.177 40.893 40.800 -0.138 0.000 0.927 162 D HN 0.422 nan 8.370 nan 0.000 0.519 163 K N -0.481 119.843 120.400 -0.128 0.000 2.159 163 K HA 0.080 4.399 4.320 -0.001 0.000 0.210 163 K C 0.479 177.106 176.600 0.045 0.000 1.026 163 K CA 0.510 56.782 56.287 -0.026 0.000 0.959 163 K CB 0.234 32.756 32.500 0.037 0.000 0.890 163 K HN 0.322 nan 8.250 nan 0.000 0.459 164 H N -1.467 117.613 119.070 0.016 0.000 3.016 164 H HA 0.288 4.843 4.556 -0.001 0.000 0.362 164 H C -0.567 174.772 175.328 0.018 0.000 1.233 164 H CA -1.029 55.051 56.048 0.055 0.000 1.124 164 H CB 0.850 30.701 29.762 0.147 0.000 1.850 164 H HN 0.063 nan 8.280 nan 0.000 0.549 165 T N -0.701 113.947 114.554 0.157 0.000 2.754 165 T HA 0.583 4.933 4.350 -0.001 0.000 0.286 165 T C 0.781 175.511 174.700 0.051 0.000 0.997 165 T CA -0.087 62.011 62.100 -0.005 0.000 0.982 165 T CB 0.940 69.733 68.868 -0.126 0.000 1.027 165 T HN 0.963 nan 8.240 nan 0.000 0.529 166 G N -0.737 107.935 108.800 -0.212 0.000 2.735 166 G HA2 0.688 4.647 3.960 -0.001 0.000 0.301 166 G HA3 0.688 4.647 3.960 -0.001 0.000 0.301 166 G C -1.705 172.870 174.900 -0.542 0.000 1.279 166 G CA -1.116 43.880 45.100 -0.173 0.000 1.019 166 G HN 0.604 nan 8.290 nan 0.000 0.497 167 F N -0.957 119.055 119.950 0.104 0.000 2.581 167 F HA 0.406 4.932 4.527 -0.001 0.000 0.311 167 F C -0.456 175.301 175.800 -0.072 0.000 1.113 167 F CA -0.769 57.247 58.000 0.027 0.000 0.935 167 F CB 2.446 41.460 39.000 0.024 0.000 1.232 167 F HN 0.377 nan 8.300 nan 0.000 0.445 168 L N 3.067 124.348 121.223 0.096 0.000 2.260 168 L HA 0.616 4.955 4.340 -0.001 0.000 0.289 168 L C -0.344 176.507 176.870 -0.031 0.000 1.057 168 L CA 0.362 55.085 54.840 -0.196 0.000 0.811 168 L CB 0.668 42.558 42.059 -0.282 0.000 1.184 168 L HN 0.596 nan 8.230 nan 0.000 0.429 169 T N 6.804 121.342 114.554 -0.028 0.000 2.771 169 T HA 0.578 4.927 4.350 -0.001 0.000 0.281 169 T C 0.003 174.746 174.700 0.072 0.000 0.982 169 T CA -0.147 62.006 62.100 0.088 0.000 0.978 169 T CB 0.715 69.713 68.868 0.216 0.000 0.930 169 T HN 0.446 nan 8.240 nan 0.000 0.447 170 I N 2.228 122.838 120.570 0.066 0.000 2.404 170 I HA 0.535 4.704 4.170 -0.001 0.000 0.293 170 I C 1.226 177.393 176.117 0.083 0.000 0.992 170 I CA -0.235 61.112 61.300 0.077 0.000 1.149 170 I CB 1.530 39.539 38.000 0.015 0.000 1.315 170 I HN 0.922 nan 8.210 nan 0.000 0.446 171 G N 4.131 112.992 108.800 0.102 0.000 2.232 171 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.226 171 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.226 171 G C 0.238 175.190 174.900 0.087 0.000 0.996 171 G CA -0.227 44.922 45.100 0.083 0.000 0.626 171 G HN 1.164 nan 8.290 nan 0.000 0.509 172 G N -0.982 107.881 108.800 0.105 0.000 2.576 172 G HA2 0.627 4.586 3.960 -0.001 0.000 0.290 172 G HA3 0.627 4.586 3.960 -0.001 0.000 0.290 172 G C -1.321 173.678 174.900 0.166 0.000 1.442 172 G CA -0.547 44.621 45.100 0.114 0.000 0.792 172 G HN 0.715 nan 8.290 nan 0.000 0.491 173 I N 0.606 121.286 120.570 0.184 0.000 2.377 173 I HA 0.369 4.538 4.170 -0.001 0.000 0.293 173 I C -0.269 175.992 176.117 0.241 0.000 0.987 173 I CA -0.513 60.957 61.300 0.284 0.000 1.185 173 I CB 1.944 40.113 38.000 0.282 0.000 1.341 173 I HN 0.359 nan 8.210 nan 0.000 0.455 174 E N 5.432 125.803 120.200 0.285 0.000 2.165 174 E HA 0.220 4.570 4.350 -0.001 0.000 0.266 174 E C -0.104 176.414 176.600 -0.137 0.000 0.889 174 E CA -0.430 55.965 56.400 -0.009 0.000 0.756 174 E CB 1.897 31.462 29.700 -0.226 0.000 1.131 174 E HN 0.556 nan 8.360 nan 0.000 0.411 175 E N 2.170 122.217 120.200 -0.256 0.000 2.204 175 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 175 E C 1.866 178.012 176.600 -0.757 0.000 0.990 175 E CA 0.759 56.812 56.400 -0.577 0.000 0.821 175 E CB -0.027 29.425 29.700 -0.414 0.000 0.750 175 E HN 0.428 nan 8.360 nan 0.000 0.477 176 R N 0.379 120.467 120.500 -0.686 0.000 2.200 176 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 176 R C 1.304 177.169 176.300 -0.726 0.000 1.127 176 R CA 1.234 56.913 56.100 -0.702 0.000 0.989 176 R CB -0.367 29.467 30.300 -0.776 0.000 0.869 176 R HN 0.108 nan 8.270 nan 0.000 0.459 177 F N 0.335 119.901 119.950 -0.639 0.000 2.664 177 F HA 0.175 4.702 4.527 -0.001 0.000 0.296 177 F C 0.440 175.926 175.800 -0.524 0.000 1.125 177 F CA -0.594 56.918 58.000 -0.814 0.000 1.444 177 F CB -0.100 38.346 39.000 -0.924 0.000 1.114 177 F HN 0.034 nan 8.300 nan 0.000 0.576 178 Y N -0.975 119.071 120.300 -0.424 0.000 2.588 178 Y HA 0.640 5.190 4.550 -0.001 0.000 0.343 178 Y C -0.681 175.148 175.900 -0.118 0.000 1.065 178 Y CA -2.513 55.461 58.100 -0.211 0.000 1.038 178 Y CB 0.597 38.923 38.460 -0.223 0.000 1.297 178 Y HN 0.070 nan 8.280 nan 0.000 0.467 179 E N 1.370 121.608 120.200 0.062 0.000 2.244 179 E HA 0.710 5.059 4.350 -0.001 0.000 0.266 179 E C 0.251 176.930 176.600 0.133 0.000 0.914 179 E CA -0.831 55.570 56.400 0.001 0.000 0.794 179 E CB 1.912 31.613 29.700 0.002 0.000 1.210 179 E HN 1.486 nan 8.360 nan 0.000 0.414 180 G N 1.778 110.626 108.800 0.080 0.000 2.752 180 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.234 180 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.234 180 G C -2.472 172.557 174.900 0.215 0.000 1.367 180 G CA -0.350 44.824 45.100 0.123 0.000 0.879 180 G HN 0.713 nan 8.290 nan 0.000 0.563 181 P HA 0.558 nan 4.420 nan 0.000 0.281 181 P C -0.000 177.382 177.300 0.137 0.000 1.249 181 P CA -0.607 62.603 63.100 0.183 0.000 0.810 181 P CB 0.940 32.710 31.700 0.116 0.000 1.008 182 L N 1.430 122.686 121.223 0.054 0.000 2.380 182 L HA 0.279 4.619 4.340 -0.001 0.000 0.273 182 L C 0.743 177.545 176.870 -0.112 0.000 1.138 182 L CA 0.318 55.063 54.840 -0.159 0.000 0.832 182 L CB 0.430 42.288 42.059 -0.335 0.000 1.124 182 L HN 0.361 nan 8.230 nan 0.000 0.454 183 T N 1.863 116.320 114.554 -0.161 0.000 2.807 183 T HA 0.451 4.801 4.350 -0.001 0.000 0.279 183 T C -0.888 173.688 174.700 -0.207 0.000 0.993 183 T CA -0.401 61.666 62.100 -0.054 0.000 0.970 183 T CB 0.700 69.632 68.868 0.107 0.000 0.950 183 T HN 0.134 nan 8.240 nan 0.000 0.441 184 Y N 1.883 122.193 120.300 0.018 0.000 2.330 184 Y HA 0.429 4.978 4.550 -0.001 0.000 0.336 184 Y C 0.773 176.677 175.900 0.007 0.000 1.036 184 Y CA -0.819 57.273 58.100 -0.014 0.000 1.125 184 Y CB 1.176 39.631 38.460 -0.008 0.000 1.194 184 Y HN 0.437 nan 8.280 nan 0.000 0.469 185 E N 3.473 123.749 120.200 0.127 0.000 2.165 185 E HA 0.243 4.593 4.350 -0.001 0.000 0.266 185 E C -0.828 175.825 176.600 0.089 0.000 0.889 185 E CA -0.984 55.464 56.400 0.080 0.000 0.756 185 E CB 1.824 31.529 29.700 0.008 0.000 1.131 185 E HN 0.439 nan 8.360 nan 0.000 0.411 186 K N 2.335 122.778 120.400 0.071 0.000 2.350 186 K HA 0.248 4.567 4.320 -0.001 0.000 0.279 186 K C 0.505 177.121 176.600 0.026 0.000 1.027 186 K CA -0.319 56.003 56.287 0.057 0.000 0.969 186 K CB 0.765 33.276 32.500 0.019 0.000 0.954 186 K HN 0.434 nan 8.250 nan 0.000 0.474 187 L N 3.276 124.514 121.223 0.026 0.000 2.490 187 L HA -0.092 4.247 4.340 -0.001 0.000 0.274 187 L C 1.593 178.399 176.870 -0.108 0.000 1.201 187 L CA -0.115 54.699 54.840 -0.043 0.000 0.869 187 L CB 0.044 42.014 42.059 -0.148 0.000 1.123 187 L HN 0.683 nan 8.230 nan 0.000 0.484 188 N N 0.494 119.133 118.700 -0.102 0.000 2.416 188 N HA -0.044 4.695 4.740 -0.001 0.000 0.177 188 N C 0.083 175.343 175.510 -0.418 0.000 1.036 188 N CA 0.796 53.735 53.050 -0.186 0.000 0.901 188 N CB 0.224 38.666 38.487 -0.075 0.000 0.976 188 N HN 0.517 nan 8.380 nan 0.000 0.444 189 H N -1.053 117.916 119.070 -0.168 0.000 3.046 189 H HA 0.192 4.747 4.556 -0.001 0.000 0.363 189 H C -1.319 173.747 175.328 -0.436 0.000 1.203 189 H CA -0.761 55.154 56.048 -0.222 0.000 1.169 189 H CB 1.540 31.220 29.762 -0.137 0.000 1.851 189 H HN 0.074 nan 8.280 nan 0.000 0.546 190 D N 2.741 122.879 120.400 -0.437 0.000 2.517 190 D HA 0.154 4.794 4.640 -0.001 0.000 0.220 190 D C 0.473 176.455 176.300 -0.530 0.000 1.158 190 D CA 0.195 53.589 54.000 -1.009 0.000 0.992 190 D CB 1.031 41.297 40.800 -0.891 0.000 1.058 190 D HN 0.284 nan 8.370 nan 0.000 0.516 191 L N 1.483 122.440 121.223 -0.443 0.000 3.486 191 L HA 0.289 4.628 4.340 -0.001 0.000 0.181 191 L C -0.753 176.016 176.870 -0.168 0.000 1.261 191 L CA 0.113 54.842 54.840 -0.185 0.000 0.909 191 L CB -0.136 41.847 42.059 -0.127 0.000 1.742 191 L HN 0.039 nan 8.230 nan 0.000 0.599 192 Y N -0.891 119.407 120.300 -0.005 0.000 2.289 192 Y HA 0.212 4.762 4.550 -0.001 0.000 0.332 192 Y C -0.725 175.182 175.900 0.012 0.000 1.324 192 Y CA -0.014 58.136 58.100 0.083 0.000 1.478 192 Y CB 0.067 38.576 38.460 0.083 0.000 1.378 192 Y HN 0.161 nan 8.280 nan 0.000 0.558 193 W N 2.637 124.191 121.300 0.423 0.000 2.081 193 W HA 0.258 4.917 4.660 -0.001 0.000 0.433 193 W C -0.525 176.090 176.519 0.160 0.000 0.876 193 W CA -0.373 57.175 57.345 0.337 0.000 1.631 193 W CB -0.433 29.312 29.460 0.476 0.000 1.757 193 W HN 0.254 nan 8.180 nan 0.000 0.298 194 Q N 3.409 123.328 119.800 0.199 0.000 2.331 194 Q HA 0.710 5.049 4.340 -0.001 0.000 0.267 194 Q C -0.396 175.620 176.000 0.027 0.000 1.006 194 Q CA -0.906 54.942 55.803 0.076 0.000 0.818 194 Q CB 1.935 30.706 28.738 0.055 0.000 1.276 194 Q HN 0.534 nan 8.270 nan 0.000 0.450 195 I N -1.510 119.047 120.570 -0.022 0.000 3.002 195 I HA 0.635 4.804 4.170 -0.001 0.000 0.310 195 I C -0.800 175.289 176.117 -0.046 0.000 1.087 195 I CA -1.044 60.235 61.300 -0.034 0.000 1.017 195 I CB 2.624 40.591 38.000 -0.055 0.000 1.226 195 I HN 0.385 nan 8.210 nan 0.000 0.443 196 T N 5.221 119.761 114.554 -0.022 0.000 2.749 196 T HA 0.692 5.041 4.350 -0.001 0.000 0.287 196 T C -0.358 174.347 174.700 0.008 0.000 0.970 196 T CA -0.307 61.790 62.100 -0.006 0.000 0.980 196 T CB 0.617 69.487 68.868 0.003 0.000 0.924 196 T HN 0.355 nan 8.240 nan 0.000 0.456 197 L N 2.528 123.760 121.223 0.015 0.000 2.422 197 L HA 0.477 4.816 4.340 -0.001 0.000 0.264 197 L C -0.681 176.230 176.870 0.068 0.000 0.984 197 L CA -1.328 53.547 54.840 0.058 0.000 0.819 197 L CB 2.229 44.338 42.059 0.084 0.000 1.330 197 L HN 0.421 nan 8.230 nan 0.000 0.410 198 D N 2.175 122.616 120.400 0.068 0.000 2.390 198 D HA 0.404 5.043 4.640 -0.001 0.000 0.249 198 D C -0.110 176.209 176.300 0.033 0.000 1.144 198 D CA 0.266 54.298 54.000 0.054 0.000 0.880 198 D CB 1.720 42.539 40.800 0.032 0.000 1.182 198 D HN 0.557 nan 8.370 nan 0.000 0.451 199 A N 2.832 125.639 122.820 -0.021 0.000 2.303 199 A HA 0.470 4.789 4.320 -0.001 0.000 0.320 199 A C -0.916 176.691 177.584 0.038 0.000 1.192 199 A CA -0.552 51.330 52.037 -0.259 0.000 0.821 199 A CB 0.687 19.277 19.000 -0.683 0.000 1.188 199 A HN 0.622 nan 8.150 nan 0.000 0.492 200 H N 1.838 120.812 119.070 -0.161 0.000 2.689 200 H HA 0.630 5.186 4.556 -0.001 0.000 0.346 200 H C -0.464 174.828 175.328 -0.061 0.000 1.037 200 H CA -0.363 55.675 56.048 -0.017 0.000 1.234 200 H CB 1.653 31.381 29.762 -0.056 0.000 1.572 200 H HN 0.229 nan 8.280 nan 0.000 0.524 201 V N 3.239 122.899 119.914 -0.424 0.000 3.278 201 V HA 0.334 4.453 4.120 -0.001 0.000 0.215 201 V C 1.582 177.327 176.094 -0.582 0.000 1.287 201 V CA 0.788 62.778 62.300 -0.518 0.000 1.302 201 V CB -0.099 31.428 31.823 -0.493 0.000 1.228 201 V HN 0.779 nan 8.190 nan 0.000 0.523 202 G N 1.567 110.062 108.800 -0.508 0.000 3.311 202 G HA2 0.002 3.962 3.960 -0.001 0.000 0.169 202 G HA3 0.002 3.962 3.960 -0.001 0.000 0.169 202 G C 0.606 175.311 174.900 -0.326 0.000 1.852 202 G CA 0.582 45.467 45.100 -0.358 0.000 1.010 202 G HN 0.526 nan 8.290 nan 0.000 0.530 203 N N 0.399 119.003 118.700 -0.160 0.000 2.322 203 N HA 0.115 4.855 4.740 -0.001 0.000 0.216 203 N C -0.067 175.431 175.510 -0.020 0.000 1.144 203 N CA -0.156 52.887 53.050 -0.011 0.000 0.830 203 N CB -0.062 38.425 38.487 -0.001 0.000 1.034 203 N HN 0.320 nan 8.380 nan 0.000 0.484 204 I N 0.847 121.321 120.570 -0.159 0.000 2.331 204 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 204 I C -0.184 175.953 176.117 0.032 0.000 0.998 204 I CA -0.750 60.440 61.300 -0.184 0.000 1.267 204 I CB 1.221 38.900 38.000 -0.534 0.000 1.386 204 I HN -0.006 nan 8.210 nan 0.000 0.476 205 M N 8.235 127.937 119.600 0.170 0.000 2.327 205 M HA 0.529 5.008 4.480 -0.001 0.000 0.298 205 M C -2.213 174.278 176.300 0.318 0.000 1.065 205 M CA -0.629 54.850 55.300 0.299 0.000 0.916 205 M CB 1.839 34.560 32.600 0.201 0.000 1.630 205 M HN 0.408 nan 8.290 nan 0.000 0.442 206 L N 4.696 126.152 121.223 0.389 0.000 2.345 206 L HA 0.541 4.881 4.340 -0.001 0.000 0.274 206 L C -0.839 176.144 176.870 0.188 0.000 0.999 206 L CA 0.128 55.154 54.840 0.310 0.000 0.849 206 L CB 1.196 43.500 42.059 0.408 0.000 1.220 206 L HN 0.813 nan 8.230 nan 0.000 0.422 207 E N 4.566 124.847 120.200 0.134 0.000 2.373 207 E HA 0.168 4.517 4.350 -0.001 0.000 0.267 207 E C -0.145 176.505 176.600 0.084 0.000 1.032 207 E CA -0.265 56.188 56.400 0.088 0.000 0.889 207 E CB 0.422 30.160 29.700 0.063 0.000 0.984 207 E HN 0.328 nan 8.360 nan 0.000 0.425 208 K N -0.276 120.163 120.400 0.065 0.000 3.096 208 K HA -0.227 4.092 4.320 -0.001 0.000 0.266 208 K C -0.465 176.176 176.600 0.069 0.000 1.043 208 K CA 0.233 56.553 56.287 0.055 0.000 0.758 208 K CB -1.717 30.810 32.500 0.044 0.000 1.260 208 K HN 0.593 nan 8.250 nan 0.000 0.481 209 A N 1.418 124.293 122.820 0.091 0.000 2.462 209 A HA 0.173 4.492 4.320 -0.001 0.000 0.243 209 A C 0.372 178.000 177.584 0.072 0.000 1.076 209 A CA -0.093 52.023 52.037 0.131 0.000 0.773 209 A CB 0.295 19.432 19.000 0.229 0.000 1.010 209 A HN 0.408 nan 8.150 nan 0.000 0.493 210 N N 0.761 119.493 118.700 0.053 0.000 2.442 210 N HA 0.290 5.029 4.740 -0.001 0.000 0.265 210 N C -1.189 174.288 175.510 -0.055 0.000 1.138 210 N CA 0.053 53.091 53.050 -0.020 0.000 0.956 210 N CB 0.159 38.609 38.487 -0.062 0.000 1.067 210 N HN 0.510 nan 8.380 nan 0.000 0.474 211 C N 5.107 124.340 119.300 -0.111 0.000 2.301 211 C HA 0.482 4.941 4.460 -0.001 0.000 0.323 211 C C 0.285 175.147 174.990 -0.213 0.000 1.265 211 C CA -1.007 57.887 59.018 -0.207 0.000 1.503 211 C CB -0.750 26.774 27.740 -0.360 0.000 2.195 211 C HN 0.640 nan 8.230 nan 0.000 0.477 212 I N 3.457 123.887 120.570 -0.234 0.000 2.315 212 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 212 I C -0.176 175.877 176.117 -0.107 0.000 1.006 212 I CA -0.123 61.088 61.300 -0.149 0.000 1.265 212 I CB 1.167 38.993 38.000 -0.290 0.000 1.387 212 I HN 0.333 nan 8.210 nan 0.000 0.475 213 V N 5.442 125.381 119.914 0.042 0.000 2.353 213 V HA 0.211 4.330 4.120 -0.001 0.000 0.264 213 V C -0.324 175.900 176.094 0.218 0.000 1.049 213 V CA -0.164 62.180 62.300 0.073 0.000 0.896 213 V CB 0.915 32.814 31.823 0.127 0.000 1.025 213 V HN 0.616 nan 8.190 nan 0.000 0.475 214 D N 3.136 123.603 120.400 0.112 0.000 2.421 214 D HA 0.234 4.873 4.640 -0.001 0.000 0.254 214 D C 1.158 177.481 176.300 0.038 0.000 1.238 214 D CA -0.104 53.961 54.000 0.108 0.000 0.919 214 D CB 1.954 42.811 40.800 0.095 0.000 1.152 214 D HN 0.468 nan 8.370 nan 0.000 0.552 215 S N 1.434 117.109 115.700 -0.042 0.000 2.442 215 S HA -0.039 4.430 4.470 -0.001 0.000 0.236 215 S C 1.737 176.235 174.600 -0.170 0.000 1.007 215 S CA 0.712 58.830 58.200 -0.137 0.000 0.965 215 S CB 0.015 62.940 63.200 -0.459 0.000 0.773 215 S HN 0.410 nan 8.310 nan 0.000 0.504 216 G N 0.373 109.101 108.800 -0.120 0.000 3.233 216 G HA2 0.336 4.295 3.960 -0.001 0.000 0.227 216 G HA3 0.336 4.295 3.960 -0.001 0.000 0.227 216 G C -0.060 174.808 174.900 -0.053 0.000 1.175 216 G CA -0.204 44.812 45.100 -0.140 0.000 0.781 216 G HN 0.443 nan 8.290 nan 0.000 0.542 217 T N 0.255 114.805 114.554 -0.006 0.000 2.779 217 T HA 0.339 4.689 4.350 -0.001 0.000 0.280 217 T C 1.436 176.160 174.700 0.039 0.000 0.987 217 T CA -0.039 62.082 62.100 0.036 0.000 0.966 217 T CB 1.705 70.609 68.868 0.060 0.000 0.933 217 T HN 0.171 nan 8.240 nan 0.000 0.442 218 S N 1.598 117.331 115.700 0.055 0.000 2.527 218 S HA 0.375 4.844 4.470 -0.001 0.000 0.222 218 S C 0.905 175.560 174.600 0.091 0.000 0.985 218 S CA -0.192 58.049 58.200 0.068 0.000 0.921 218 S CB 0.139 63.385 63.200 0.078 0.000 0.772 218 S HN 0.792 nan 8.310 nan 0.000 0.529 219 A N 1.082 123.957 122.820 0.092 0.000 2.347 219 A HA 0.751 5.070 4.320 -0.001 0.000 0.301 219 A C -0.418 177.213 177.584 0.078 0.000 1.163 219 A CA -0.910 51.188 52.037 0.103 0.000 0.860 219 A CB 0.609 19.679 19.000 0.115 0.000 1.367 219 A HN 0.251 nan 8.150 nan 0.000 0.461 220 I N 1.114 121.721 120.570 0.063 0.000 2.395 220 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 220 I C 0.293 176.425 176.117 0.024 0.000 1.023 220 I CA 0.341 61.641 61.300 0.001 0.000 1.350 220 I CB 0.624 38.551 38.000 -0.121 0.000 1.409 220 I HN 0.480 nan 8.210 nan 0.000 0.507 221 T N 6.025 120.590 114.554 0.019 0.000 2.797 221 T HA 0.648 4.997 4.350 -0.001 0.000 0.279 221 T C -0.254 174.402 174.700 -0.073 0.000 0.991 221 T CA -0.331 61.781 62.100 0.020 0.000 0.979 221 T CB 1.618 70.521 68.868 0.058 0.000 0.943 221 T HN 0.293 nan 8.240 nan 0.000 0.444 222 V N 6.031 125.864 119.914 -0.136 0.000 2.925 222 V HA 0.450 4.569 4.120 -0.001 0.000 0.311 222 V C -2.426 173.467 176.094 -0.335 0.000 1.104 222 V CA -2.453 59.595 62.300 -0.421 0.000 0.954 222 V CB 2.243 34.027 31.823 -0.065 0.000 1.022 222 V HN 0.665 nan 8.190 nan 0.000 0.427 223 P HA 0.064 nan 4.420 nan 0.000 0.265 223 P C 1.062 178.356 177.300 -0.010 0.000 1.187 223 P CA 0.303 63.297 63.100 -0.177 0.000 0.766 223 P CB 0.444 32.043 31.700 -0.169 0.000 0.820 224 T N -0.873 113.696 114.554 0.025 0.000 2.788 224 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 224 T C 1.443 176.188 174.700 0.075 0.000 1.044 224 T CA 1.683 63.816 62.100 0.056 0.000 1.139 224 T CB -0.858 68.043 68.868 0.055 0.000 0.867 224 T HN 0.318 nan 8.240 nan 0.000 0.454 225 D N 0.461 120.910 120.400 0.081 0.000 2.097 225 D HA -0.100 4.539 4.640 -0.001 0.000 0.195 225 D C 1.721 178.080 176.300 0.098 0.000 0.989 225 D CA 0.781 54.828 54.000 0.079 0.000 0.827 225 D CB -0.581 40.267 40.800 0.079 0.000 0.966 225 D HN 0.373 nan 8.370 nan 0.000 0.456 226 F N 0.281 120.226 119.950 -0.008 0.000 2.095 226 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 226 F C 2.059 177.851 175.800 -0.012 0.000 1.104 226 F CA 1.138 59.144 58.000 0.009 0.000 1.232 226 F CB -0.442 38.574 39.000 0.027 0.000 0.987 226 F HN 0.088 nan 8.300 nan 0.000 0.475 227 L N 0.775 122.132 121.223 0.223 0.000 2.046 227 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 227 L C 2.174 179.030 176.870 -0.024 0.000 1.077 227 L CA 2.107 56.998 54.840 0.086 0.000 0.747 227 L CB -1.397 40.680 42.059 0.030 0.000 0.896 227 L HN 0.318 nan 8.230 nan 0.000 0.432 228 N N -0.619 118.081 118.700 0.001 0.000 2.069 228 N HA -0.254 4.485 4.740 -0.001 0.000 0.191 228 N C 1.818 177.296 175.510 -0.054 0.000 1.031 228 N CA 1.565 54.609 53.050 -0.009 0.000 0.852 228 N CB 0.041 38.539 38.487 0.018 0.000 1.018 228 N HN 0.413 nan 8.380 nan 0.000 0.423 229 K N 0.377 120.721 120.400 -0.093 0.000 2.057 229 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 229 K C 2.243 178.726 176.600 -0.194 0.000 1.050 229 K CA 0.973 57.173 56.287 -0.144 0.000 0.935 229 K CB -0.093 32.296 32.500 -0.186 0.000 0.715 229 K HN 0.203 nan 8.250 nan 0.000 0.439 230 M N 0.540 119.987 119.600 -0.256 0.000 2.089 230 M HA -0.225 4.254 4.480 -0.001 0.000 0.257 230 M C 1.649 177.850 176.300 -0.165 0.000 1.071 230 M CA 1.717 56.862 55.300 -0.258 0.000 1.096 230 M CB -0.167 32.301 32.600 -0.219 0.000 1.330 230 M HN 0.158 nan 8.290 nan 0.000 0.403 231 L N -1.093 120.059 121.223 -0.118 0.000 2.591 231 L HA -0.056 4.283 4.340 -0.001 0.000 0.228 231 L C 2.062 178.903 176.870 -0.049 0.000 1.133 231 L CA -0.066 54.730 54.840 -0.074 0.000 0.880 231 L CB -0.469 41.557 42.059 -0.054 0.000 1.033 231 L HN 0.381 nan 8.230 nan 0.000 0.450 232 Q N 0.823 120.586 119.800 -0.062 0.000 1.978 232 Q HA -0.252 4.088 4.340 -0.001 0.000 0.211 232 Q C 1.359 177.339 176.000 -0.035 0.000 1.013 232 Q CA 1.813 57.589 55.803 -0.046 0.000 0.869 232 Q CB -0.073 28.631 28.738 -0.057 0.000 0.953 232 Q HN 0.404 nan 8.270 nan 0.000 0.415 233 N N -0.245 118.431 118.700 -0.041 0.000 2.699 233 N HA 0.117 4.857 4.740 -0.001 0.000 0.317 233 N C -0.075 175.417 175.510 -0.030 0.000 1.661 233 N CA -0.055 52.976 53.050 -0.031 0.000 0.979 233 N CB 0.390 38.857 38.487 -0.032 0.000 1.329 233 N HN 0.205 nan 8.380 nan 0.000 0.497 234 L N -0.086 121.122 121.223 -0.025 0.000 2.693 234 L HA 0.157 4.496 4.340 -0.001 0.000 0.235 234 L C -0.217 176.650 176.870 -0.004 0.000 1.127 234 L CA 0.165 54.995 54.840 -0.018 0.000 0.914 234 L CB 0.105 42.152 42.059 -0.020 0.000 1.193 234 L HN 0.179 nan 8.230 nan 0.000 0.502 235 D N 0.719 121.115 120.400 -0.006 0.000 2.723 235 D HA -0.137 4.502 4.640 -0.001 0.000 0.236 235 D C -0.246 176.056 176.300 0.003 0.000 1.138 235 D CA 0.431 54.429 54.000 -0.004 0.000 0.676 235 D CB -1.432 39.365 40.800 -0.005 0.000 1.069 235 D HN 0.015 nan 8.370 nan 0.000 0.430 236 V N 1.043 120.966 119.914 0.014 0.000 2.435 236 V HA 0.381 4.500 4.120 -0.001 0.000 0.290 236 V C 1.012 177.122 176.094 0.026 0.000 1.030 236 V CA -0.723 61.596 62.300 0.032 0.000 0.881 236 V CB 2.040 33.904 31.823 0.067 0.000 0.983 236 V HN 0.053 nan 8.190 nan 0.000 0.445 237 I N 4.830 125.393 120.570 -0.011 0.000 2.312 237 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 237 I C 0.424 176.502 176.117 -0.066 0.000 1.031 237 I CA -0.170 61.100 61.300 -0.050 0.000 1.293 237 I CB 0.801 38.740 38.000 -0.101 0.000 1.403 237 I HN 0.541 nan 8.210 nan 0.000 0.484 238 K N 6.787 127.169 120.400 -0.031 0.000 2.262 238 K HA 0.329 4.648 4.320 -0.001 0.000 0.282 238 K C -0.749 175.747 176.600 -0.172 0.000 1.066 238 K CA -0.543 55.671 56.287 -0.122 0.000 0.901 238 K CB 0.971 33.474 32.500 0.005 0.000 1.089 238 K HN 0.378 nan 8.250 nan 0.000 0.476 239 V N 7.434 127.215 119.914 -0.221 0.000 2.529 239 V HA 0.053 4.172 4.120 -0.001 0.000 0.292 239 V C -2.012 174.017 176.094 -0.108 0.000 1.028 239 V CA -1.397 60.830 62.300 -0.121 0.000 1.074 239 V CB 0.459 32.278 31.823 -0.007 0.000 0.958 239 V HN 0.815 nan 8.190 nan 0.000 0.481 240 P HA 0.037 nan 4.420 nan 0.000 0.260 240 P C 0.126 177.324 177.300 -0.170 0.000 1.172 240 P CA 0.376 63.293 63.100 -0.305 0.000 0.760 240 P CB -0.079 31.399 31.700 -0.369 0.000 0.773 241 F N -0.750 119.199 119.950 -0.001 0.000 2.871 241 F HA -0.236 4.290 4.527 -0.001 0.000 0.326 241 F C 0.237 176.039 175.800 0.002 0.000 0.675 241 F CA 0.534 58.537 58.000 0.006 0.000 1.188 241 F CB -2.149 36.857 39.000 0.011 0.000 1.567 241 F HN 0.228 nan 8.300 nan 0.000 0.325 242 L N 1.820 123.110 121.223 0.112 0.000 2.346 242 L HA 0.476 4.815 4.340 -0.001 0.000 0.274 242 L C -1.796 175.040 176.870 -0.056 0.000 1.007 242 L CA -1.815 53.065 54.840 0.065 0.000 0.818 242 L CB 1.863 43.986 42.059 0.105 0.000 1.284 242 L HN -0.365 nan 8.230 nan 0.000 0.424 243 P HA 0.062 nan 4.420 nan 0.000 0.225 243 P C -0.867 176.361 177.300 -0.119 0.000 1.768 243 P CA 0.129 63.186 63.100 -0.071 0.000 0.943 243 P CB -0.422 31.365 31.700 0.146 0.000 1.936 244 F N 2.522 122.113 119.950 -0.599 0.000 2.577 244 F HA 0.402 4.928 4.527 -0.001 0.000 0.344 244 F C -1.622 173.910 175.800 -0.447 0.000 1.145 244 F CA -2.296 55.509 58.000 -0.325 0.000 0.996 244 F CB 0.947 39.856 39.000 -0.152 0.000 1.248 244 F HN -0.104 nan 8.300 nan 0.000 0.447 245 Y N 5.335 125.652 120.300 0.028 0.000 2.345 245 Y HA 0.598 5.147 4.550 -0.001 0.000 0.331 245 Y C -0.421 175.383 175.900 -0.160 0.000 0.959 245 Y CA -1.114 56.942 58.100 -0.072 0.000 1.204 245 Y CB 1.585 40.074 38.460 0.049 0.000 1.135 245 Y HN 0.251 nan 8.280 nan 0.000 0.477 246 V N 2.915 122.720 119.914 -0.181 0.000 2.483 246 V HA 0.712 4.832 4.120 -0.001 0.000 0.295 246 V C -0.043 176.013 176.094 -0.064 0.000 1.035 246 V CA -0.452 61.727 62.300 -0.202 0.000 0.896 246 V CB 1.930 33.517 31.823 -0.393 0.000 0.986 246 V HN 0.808 nan 8.190 nan 0.000 0.447 247 T N 3.949 118.487 114.554 -0.027 0.000 2.868 247 T HA 0.525 4.875 4.350 -0.001 0.000 0.306 247 T C -1.313 173.379 174.700 -0.014 0.000 1.224 247 T CA -0.559 61.537 62.100 -0.006 0.000 1.012 247 T CB 1.387 70.272 68.868 0.029 0.000 1.221 247 T HN 0.344 nan 8.240 nan 0.000 0.499 248 L N 3.437 124.654 121.223 -0.010 0.000 2.499 248 L HA 0.241 4.580 4.340 -0.001 0.000 0.273 248 L C 1.828 178.685 176.870 -0.021 0.000 1.195 248 L CA 0.239 55.074 54.840 -0.009 0.000 0.882 248 L CB -0.077 41.979 42.059 -0.004 0.000 1.133 248 L HN 0.990 nan 8.230 nan 0.000 0.483 249 c N 2.318 120.897 118.600 -0.034 0.000 2.413 249 c HA -0.163 4.407 4.570 -0.001 0.000 0.277 249 c C 1.890 175.952 174.090 -0.047 0.000 1.265 249 c CA 1.092 57.375 56.329 -0.078 0.000 1.752 249 c CB -1.116 41.346 42.510 -0.080 0.000 1.998 249 c HN 0.886 nan 8.230 nan 0.000 0.489 250 N N 0.634 119.325 118.700 -0.015 0.000 2.314 250 N HA 0.026 4.765 4.740 -0.001 0.000 0.200 250 N C 0.097 175.602 175.510 -0.009 0.000 1.135 250 N CA -0.276 52.768 53.050 -0.009 0.000 0.835 250 N CB -0.318 38.170 38.487 0.003 0.000 0.989 250 N HN 0.575 nan 8.380 nan 0.000 0.478 251 N N 1.107 119.801 118.700 -0.009 0.000 2.332 251 N HA -0.100 4.639 4.740 -0.001 0.000 0.274 251 N C 1.175 176.684 175.510 -0.002 0.000 1.351 251 N CA -0.260 52.788 53.050 -0.003 0.000 0.875 251 N CB 0.484 38.973 38.487 0.003 0.000 1.140 251 N HN 0.185 nan 8.380 nan 0.000 0.489 252 S N 3.279 118.978 115.700 -0.002 0.000 2.481 252 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 252 S C 1.168 175.769 174.600 0.001 0.000 0.996 252 S CA 0.595 58.795 58.200 -0.001 0.000 0.942 252 S CB 0.098 63.297 63.200 -0.001 0.000 0.768 252 S HN 0.616 nan 8.310 nan 0.000 0.520 253 K N 0.623 121.024 120.400 0.001 0.000 2.418 253 K HA 0.261 4.580 4.320 -0.001 0.000 0.195 253 K C -0.024 176.581 176.600 0.008 0.000 1.035 253 K CA -0.024 56.262 56.287 -0.002 0.000 1.003 253 K CB -0.197 32.298 32.500 -0.008 0.000 0.793 253 K HN 0.414 nan 8.250 nan 0.000 0.494 254 L N 4.131 125.373 121.223 0.030 0.000 2.462 254 L HA 0.081 4.421 4.340 -0.001 0.000 0.272 254 L C -1.819 175.104 176.870 0.088 0.000 1.166 254 L CA -1.501 53.389 54.840 0.083 0.000 0.880 254 L CB -0.116 42.006 42.059 0.104 0.000 1.142 254 L HN -0.013 nan 8.230 nan 0.000 0.473 255 P HA 0.231 nan 4.420 nan 0.000 0.281 255 P C -0.759 176.609 177.300 0.114 0.000 1.281 255 P CA -0.525 62.579 63.100 0.006 0.000 0.811 255 P CB 1.115 32.725 31.700 -0.150 0.000 1.154 256 T N 1.025 115.615 114.554 0.059 0.000 2.771 256 T HA 0.407 4.757 4.350 -0.001 0.000 0.281 256 T C -0.090 174.650 174.700 0.066 0.000 0.982 256 T CA -0.067 62.145 62.100 0.186 0.000 0.978 256 T CB -0.238 68.732 68.868 0.170 0.000 0.930 256 T HN 0.092 nan 8.240 nan 0.000 0.447 257 F N 2.503 122.543 119.950 0.149 0.000 2.529 257 F HA 0.235 4.761 4.527 -0.001 0.000 0.365 257 F C 1.180 176.928 175.800 -0.087 0.000 1.102 257 F CA -0.052 57.922 58.000 -0.045 0.000 1.271 257 F CB 0.515 39.544 39.000 0.047 0.000 1.120 257 F HN 0.468 nan 8.300 nan 0.000 0.579 258 E N 3.838 123.947 120.200 -0.151 0.000 2.255 258 E HA 0.356 4.705 4.350 -0.001 0.000 0.256 258 E C -1.772 174.650 176.600 -0.297 0.000 0.887 258 E CA -0.530 55.835 56.400 -0.059 0.000 0.782 258 E CB 0.805 30.552 29.700 0.079 0.000 1.214 258 E HN 0.411 nan 8.360 nan 0.000 0.417 259 F N 2.435 122.474 119.950 0.148 0.000 2.426 259 F HA 0.382 4.908 4.527 -0.001 0.000 0.348 259 F C 0.394 176.237 175.800 0.071 0.000 1.124 259 F CA -0.491 57.551 58.000 0.070 0.000 1.008 259 F CB 2.069 41.101 39.000 0.054 0.000 1.139 259 F HN 0.228 nan 8.300 nan 0.000 0.452 260 T N -0.740 113.907 114.554 0.156 0.000 2.900 260 T HA 0.805 5.154 4.350 -0.001 0.000 0.295 260 T C -0.387 174.346 174.700 0.055 0.000 1.044 260 T CA -0.787 61.334 62.100 0.036 0.000 0.995 260 T CB 1.803 70.659 68.868 -0.020 0.000 1.072 260 T HN 0.595 nan 8.240 nan 0.000 0.473 261 S N 1.067 116.780 115.700 0.021 0.000 2.810 261 S HA 0.501 4.970 4.470 -0.001 0.000 0.315 261 S C 0.797 175.395 174.600 -0.003 0.000 1.138 261 S CA -0.980 57.239 58.200 0.031 0.000 0.889 261 S CB 1.341 64.585 63.200 0.074 0.000 1.236 261 S HN 0.740 nan 8.310 nan 0.000 0.548 262 E N 0.521 120.725 120.200 0.007 0.000 2.160 262 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 262 E C 1.248 177.847 176.600 -0.002 0.000 0.991 262 E CA 1.464 57.864 56.400 -0.000 0.000 0.810 262 E CB -0.315 29.390 29.700 0.008 0.000 0.742 262 E HN 0.569 nan 8.360 nan 0.000 0.466 263 N N -0.729 117.979 118.700 0.014 0.000 2.333 263 N HA 0.032 4.771 4.740 -0.001 0.000 0.178 263 N C 0.207 175.703 175.510 -0.023 0.000 1.018 263 N CA 1.032 54.096 53.050 0.023 0.000 0.882 263 N CB 0.764 39.294 38.487 0.071 0.000 0.984 263 N HN 0.122 nan 8.380 nan 0.000 0.434 264 G N -0.977 107.764 108.800 -0.099 0.000 2.623 264 G HA2 0.483 4.442 3.960 -0.001 0.000 0.290 264 G HA3 0.483 4.442 3.960 -0.001 0.000 0.290 264 G C -1.791 172.765 174.900 -0.574 0.000 1.437 264 G CA -0.672 44.234 45.100 -0.324 0.000 0.798 264 G HN -0.003 nan 8.290 nan 0.000 0.488 265 K N 0.144 120.078 120.400 -0.777 0.000 2.541 265 K HA 0.619 4.938 4.320 -0.001 0.000 0.250 265 K C -1.826 174.355 176.600 -0.698 0.000 0.950 265 K CA -0.777 55.160 56.287 -0.583 0.000 0.805 265 K CB 1.461 33.831 32.500 -0.218 0.000 1.166 265 K HN 0.469 nan 8.250 nan 0.000 0.430 266 Y N 1.559 121.917 120.300 0.097 0.000 2.350 266 Y HA 0.327 4.876 4.550 -0.001 0.000 0.338 266 Y C 0.212 176.324 175.900 0.354 0.000 0.961 266 Y CA -0.852 57.303 58.100 0.093 0.000 1.100 266 Y CB 2.083 40.515 38.460 -0.046 0.000 1.179 266 Y HN 0.549 nan 8.280 nan 0.000 0.454 267 T N 0.532 115.412 114.554 0.543 0.000 2.912 267 T HA 0.740 5.090 4.350 -0.001 0.000 0.288 267 T C -1.329 173.664 174.700 0.487 0.000 1.030 267 T CA -0.847 61.527 62.100 0.457 0.000 1.020 267 T CB 1.921 70.967 68.868 0.298 0.000 1.056 267 T HN 0.427 nan 8.240 nan 0.000 0.480 268 L N 2.010 123.550 121.223 0.529 0.000 2.427 268 L HA 0.546 4.885 4.340 -0.001 0.000 0.264 268 L C -0.595 176.664 176.870 0.648 0.000 0.989 268 L CA -0.394 54.768 54.840 0.536 0.000 0.865 268 L CB 1.260 43.680 42.059 0.602 0.000 1.209 268 L HN 0.736 nan 8.230 nan 0.000 0.430 269 E N 4.802 125.324 120.200 0.536 0.000 2.371 269 E HA 0.293 4.642 4.350 -0.001 0.000 0.257 269 E C -1.742 174.935 176.600 0.129 0.000 1.134 269 E CA -1.434 55.188 56.400 0.369 0.000 0.919 269 E CB 0.310 30.180 29.700 0.284 0.000 1.025 269 E HN 0.329 nan 8.360 nan 0.000 0.438 270 P HA -0.265 nan 4.420 nan 0.000 0.217 270 P C 0.776 177.743 177.300 -0.555 0.000 1.151 270 P CA 1.700 64.305 63.100 -0.826 0.000 0.849 270 P CB 0.071 31.538 31.700 -0.388 0.000 0.787 271 E N -1.498 118.506 120.200 -0.326 0.000 2.209 271 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 271 E C 1.198 177.551 176.600 -0.413 0.000 0.993 271 E CA 1.290 57.466 56.400 -0.373 0.000 0.819 271 E CB -1.089 28.348 29.700 -0.438 0.000 0.745 271 E HN 0.322 nan 8.360 nan 0.000 0.477 272 Y N -0.247 120.007 120.300 -0.077 0.000 2.448 272 Y HA 0.005 4.554 4.550 -0.001 0.000 0.289 272 Y C 1.637 177.596 175.900 0.098 0.000 1.114 272 Y CA 0.776 58.888 58.100 0.020 0.000 1.235 272 Y CB -0.071 38.431 38.460 0.070 0.000 1.045 272 Y HN 0.290 nan 8.280 nan 0.000 0.554 273 Y N -1.896 118.549 120.300 0.242 0.000 2.458 273 Y HA 0.462 5.011 4.550 -0.001 0.000 0.256 273 Y C -0.183 175.800 175.900 0.139 0.000 1.159 273 Y CA -1.064 57.155 58.100 0.198 0.000 1.261 273 Y CB -0.620 37.990 38.460 0.249 0.000 1.119 273 Y HN -0.191 nan 8.280 nan 0.000 0.524 274 L N 2.430 123.636 121.223 -0.028 0.000 2.334 274 L HA 0.376 4.715 4.340 -0.001 0.000 0.277 274 L C -0.177 176.680 176.870 -0.022 0.000 1.075 274 L CA -0.543 54.280 54.840 -0.027 0.000 0.804 274 L CB 1.238 43.175 42.059 -0.202 0.000 1.174 274 L HN 0.135 nan 8.230 nan 0.000 0.438 275 Q N 2.452 122.258 119.800 0.011 0.000 2.331 275 Q HA 0.319 4.659 4.340 -0.001 0.000 0.267 275 Q C -0.800 175.188 176.000 -0.020 0.000 1.006 275 Q CA -0.689 55.129 55.803 0.026 0.000 0.818 275 Q CB 2.036 30.825 28.738 0.085 0.000 1.276 275 Q HN 0.473 nan 8.270 nan 0.000 0.450 276 H N 3.364 122.452 119.070 0.030 0.000 2.848 276 H HA 0.117 4.672 4.556 -0.001 0.000 0.341 276 H C 0.626 175.979 175.328 0.042 0.000 1.060 276 H CA 0.602 56.667 56.048 0.027 0.000 1.444 276 H CB 0.754 30.520 29.762 0.006 0.000 1.446 276 H HN 0.501 nan 8.280 nan 0.000 0.583 277 I N 0.068 120.730 120.570 0.154 0.000 2.944 277 I HA 0.174 4.343 4.170 -0.001 0.000 0.334 277 I C 0.951 177.135 176.117 0.113 0.000 1.420 277 I CA -0.471 60.907 61.300 0.130 0.000 0.856 277 I CB 0.743 38.840 38.000 0.161 0.000 2.091 277 I HN 0.331 nan 8.210 nan 0.000 0.571 278 E N 1.889 122.158 120.200 0.113 0.000 2.160 278 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 278 E C 1.293 177.925 176.600 0.054 0.000 0.991 278 E CA 2.015 58.463 56.400 0.080 0.000 0.810 278 E CB 0.131 29.864 29.700 0.055 0.000 0.742 278 E HN 0.597 nan 8.360 nan 0.000 0.466 279 D N -0.859 119.570 120.400 0.048 0.000 2.264 279 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 279 D C 1.782 178.109 176.300 0.046 0.000 0.966 279 D CA 0.613 54.634 54.000 0.035 0.000 0.864 279 D CB 0.092 40.906 40.800 0.023 0.000 0.933 279 D HN 0.137 nan 8.370 nan 0.000 0.499 280 V N -0.226 119.729 119.914 0.068 0.000 2.346 280 V HA 0.160 4.280 4.120 -0.001 0.000 0.244 280 V C 1.343 177.475 176.094 0.063 0.000 1.037 280 V CA 1.440 63.789 62.300 0.083 0.000 1.029 280 V CB -0.149 31.758 31.823 0.141 0.000 0.663 280 V HN 0.267 nan 8.190 nan 0.000 0.454 281 G N -0.797 108.038 108.800 0.058 0.000 2.667 281 G HA2 0.508 4.467 3.960 -0.001 0.000 0.294 281 G HA3 0.508 4.467 3.960 -0.001 0.000 0.294 281 G C -3.409 171.516 174.900 0.043 0.000 1.467 281 G CA -0.946 44.179 45.100 0.041 0.000 0.852 281 G HN -0.052 nan 8.290 nan 0.000 0.521 282 P HA 0.259 nan 4.420 nan 0.000 0.264 282 P C 1.094 178.418 177.300 0.040 0.000 1.193 282 P CA 1.564 64.685 63.100 0.034 0.000 0.763 282 P CB 1.022 32.736 31.700 0.023 0.000 0.810 283 G N 2.199 111.035 108.800 0.059 0.000 2.168 283 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 283 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 283 G C -0.102 174.832 174.900 0.057 0.000 0.997 283 G CA -0.158 44.982 45.100 0.067 0.000 0.708 283 G HN 0.467 nan 8.290 nan 0.000 0.520 284 L N -0.568 120.692 121.223 0.061 0.000 2.343 284 L HA 0.653 4.992 4.340 -0.001 0.000 0.275 284 L C 0.600 177.484 176.870 0.023 0.000 1.056 284 L CA -0.901 53.959 54.840 0.033 0.000 0.804 284 L CB 1.590 43.671 42.059 0.036 0.000 1.203 284 L HN 0.228 nan 8.230 nan 0.000 0.440 285 c N 2.703 121.290 118.600 -0.021 0.000 2.971 285 c HA 0.662 5.231 4.570 -0.001 0.000 0.310 285 c C 0.009 174.119 174.090 0.032 0.000 1.285 285 c CA -0.832 55.467 56.329 -0.051 0.000 1.593 285 c CB 2.060 44.469 42.510 -0.168 0.000 2.076 285 c HN 0.828 nan 8.230 nan 0.000 0.472 286 M N 1.515 121.174 119.600 0.099 0.000 2.528 286 M HA 0.652 5.131 4.480 -0.001 0.000 0.321 286 M C -1.368 175.061 176.300 0.214 0.000 1.153 286 M CA -0.411 55.001 55.300 0.186 0.000 0.951 286 M CB 0.940 33.751 32.600 0.352 0.000 1.705 286 M HN 0.405 nan 8.290 nan 0.000 0.451 287 L N 2.906 124.298 121.223 0.281 0.000 2.361 287 L HA 0.182 4.521 4.340 -0.001 0.000 0.278 287 L C 0.272 177.339 176.870 0.328 0.000 1.113 287 L CA -0.269 54.775 54.840 0.340 0.000 0.849 287 L CB 0.140 42.369 42.059 0.284 0.000 1.155 287 L HN 0.821 nan 8.230 nan 0.000 0.452 288 N N 5.402 124.289 118.700 0.311 0.000 3.245 288 N HA 0.346 5.085 4.740 -0.001 0.000 0.296 288 N C -0.902 174.733 175.510 0.210 0.000 1.254 288 N CA 0.121 53.320 53.050 0.249 0.000 1.190 288 N CB -0.315 38.301 38.487 0.214 0.000 1.460 288 N HN 0.461 nan 8.380 nan 0.000 0.538 289 I N 0.996 121.687 120.570 0.202 0.000 2.722 289 I HA 0.450 4.620 4.170 -0.001 0.000 0.295 289 I C -0.806 175.406 176.117 0.159 0.000 1.161 289 I CA -0.893 60.479 61.300 0.120 0.000 1.032 289 I CB 2.364 40.390 38.000 0.043 0.000 1.244 289 I HN 0.039 nan 8.210 nan 0.000 0.421 290 I N 2.182 122.830 120.570 0.131 0.000 2.865 290 I HA 0.690 4.859 4.170 -0.001 0.000 0.302 290 I C -0.175 176.004 176.117 0.102 0.000 1.140 290 I CA -0.419 60.989 61.300 0.179 0.000 1.021 290 I CB 2.289 40.400 38.000 0.185 0.000 1.233 290 I HN 0.643 nan 8.210 nan 0.000 0.427 291 G N 5.742 114.614 108.800 0.121 0.000 2.353 291 G HA2 0.555 4.515 3.960 -0.001 0.000 0.284 291 G HA3 0.555 4.515 3.960 -0.001 0.000 0.284 291 G C -1.580 173.356 174.900 0.061 0.000 1.172 291 G CA -0.176 44.968 45.100 0.073 0.000 0.854 291 G HN 0.451 nan 8.290 nan 0.000 0.485 292 L N 2.067 123.309 121.223 0.032 0.000 2.562 292 L HA 0.448 4.787 4.340 -0.001 0.000 0.266 292 L C -1.638 175.250 176.870 0.029 0.000 0.949 292 L CA -0.753 54.096 54.840 0.016 0.000 0.879 292 L CB 2.386 44.475 42.059 0.050 0.000 1.278 292 L HN 0.389 nan 8.230 nan 0.000 0.404 293 D N 4.668 125.046 120.400 -0.037 0.000 2.233 293 D HA 0.417 5.056 4.640 -0.001 0.000 0.240 293 D C -0.602 175.645 176.300 -0.087 0.000 1.074 293 D CA 0.241 54.245 54.000 0.006 0.000 0.838 293 D CB 1.295 42.094 40.800 -0.003 0.000 1.124 293 D HN 0.186 nan 8.370 nan 0.000 0.475 294 F N 1.294 121.210 119.950 -0.056 0.000 2.461 294 F HA 0.295 4.821 4.527 -0.001 0.000 0.332 294 F C -0.909 174.873 175.800 -0.030 0.000 1.073 294 F CA -1.938 56.033 58.000 -0.048 0.000 1.017 294 F CB 0.203 39.159 39.000 -0.074 0.000 1.301 294 F HN 0.165 nan 8.300 nan 0.000 0.492 295 P HA -0.102 nan 4.420 nan 0.000 0.216 295 P C -0.179 177.172 177.300 0.086 0.000 1.150 295 P CA 1.148 64.302 63.100 0.090 0.000 0.837 295 P CB 0.200 31.945 31.700 0.074 0.000 0.786 296 V N 0.237 120.212 119.914 0.101 0.000 2.581 296 V HA 0.313 4.433 4.120 -0.001 0.000 0.303 296 V C -2.337 173.796 176.094 0.066 0.000 1.041 296 V CA -2.438 59.902 62.300 0.066 0.000 0.907 296 V CB 1.627 33.474 31.823 0.039 0.000 0.994 296 V HN -0.116 nan 8.190 nan 0.000 0.442 297 P HA 0.145 nan 4.420 nan 0.000 0.260 297 P C -0.721 176.575 177.300 -0.007 0.000 1.185 297 P CA 0.555 63.674 63.100 0.032 0.000 0.763 297 P CB 0.151 31.888 31.700 0.061 0.000 0.776 298 T N 3.817 118.313 114.554 -0.096 0.000 2.916 298 T HA 0.528 4.878 4.350 -0.001 0.000 0.298 298 T C -0.816 173.711 174.700 -0.289 0.000 1.031 298 T CA -0.216 61.763 62.100 -0.200 0.000 0.993 298 T CB 0.584 69.120 68.868 -0.555 0.000 1.045 298 T HN -0.037 nan 8.240 nan 0.000 0.454 299 F N 2.016 121.822 119.950 -0.240 0.000 2.443 299 F HA 0.583 5.109 4.527 -0.001 0.000 0.335 299 F C 0.379 175.993 175.800 -0.309 0.000 1.104 299 F CA -1.187 56.676 58.000 -0.228 0.000 1.013 299 F CB 1.007 39.872 39.000 -0.225 0.000 1.136 299 F HN 0.340 nan 8.300 nan 0.000 0.470 300 I N 4.921 125.435 120.570 -0.092 0.000 2.297 300 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 300 I C -0.504 175.531 176.117 -0.137 0.000 1.033 300 I CA -0.379 60.845 61.300 -0.128 0.000 1.253 300 I CB 0.724 38.690 38.000 -0.057 0.000 1.396 300 I HN 0.362 nan 8.210 nan 0.000 0.476 301 L N 7.299 128.359 121.223 -0.271 0.000 2.404 301 L HA 0.284 4.623 4.340 -0.001 0.000 0.277 301 L C 1.102 177.910 176.870 -0.105 0.000 1.184 301 L CA -0.246 54.379 54.840 -0.359 0.000 1.013 301 L CB -0.321 41.175 42.059 -0.938 0.000 1.318 301 L HN 0.702 nan 8.230 nan 0.000 0.435 302 G N 0.891 109.691 108.800 -0.001 0.000 2.582 302 G HA2 0.048 4.007 3.960 -0.001 0.000 0.232 302 G HA3 0.048 4.007 3.960 -0.001 0.000 0.232 302 G C 0.520 175.492 174.900 0.120 0.000 1.458 302 G CA -0.254 44.881 45.100 0.059 0.000 1.062 302 G HN 0.477 nan 8.290 nan 0.000 0.566 303 D N 0.477 120.944 120.400 0.112 0.000 2.158 303 D HA -0.097 4.543 4.640 -0.001 0.000 0.197 303 D C -0.071 176.312 176.300 0.137 0.000 0.995 303 D CA 1.403 55.483 54.000 0.134 0.000 0.846 303 D CB -1.168 39.717 40.800 0.142 0.000 0.941 303 D HN 0.115 nan 8.370 nan 0.000 0.456 304 P HA -0.121 nan 4.420 nan 0.000 0.216 304 P C 1.518 178.928 177.300 0.183 0.000 1.150 304 P CA 0.691 63.900 63.100 0.182 0.000 0.837 304 P CB -0.150 31.676 31.700 0.210 0.000 0.786 305 F N -0.174 119.803 119.950 0.046 0.000 2.102 305 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 305 F C 2.123 177.954 175.800 0.053 0.000 1.105 305 F CA 1.653 59.680 58.000 0.044 0.000 1.239 305 F CB -0.605 38.377 39.000 -0.029 0.000 0.991 305 F HN -0.251 nan 8.300 nan 0.000 0.474 306 M N -0.576 119.134 119.600 0.182 0.000 2.476 306 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 306 M C 2.149 178.427 176.300 -0.037 0.000 1.079 306 M CA 1.080 56.425 55.300 0.076 0.000 1.104 306 M CB -0.329 32.334 32.600 0.103 0.000 1.409 306 M HN 0.066 nan 8.290 nan 0.000 0.467 307 R N 0.902 121.381 120.500 -0.036 0.000 2.090 307 R HA -0.111 4.228 4.340 -0.001 0.000 0.228 307 R C 2.157 178.396 176.300 -0.102 0.000 1.110 307 R CA 1.358 57.428 56.100 -0.049 0.000 0.973 307 R CB 0.050 30.372 30.300 0.038 0.000 0.869 307 R HN 0.226 nan 8.270 nan 0.000 0.440 308 K N -1.200 119.027 120.400 -0.290 0.000 2.067 308 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 308 K C -0.452 175.763 176.600 -0.643 0.000 1.048 308 K CA 0.774 56.678 56.287 -0.639 0.000 0.954 308 K CB 0.218 31.918 32.500 -1.334 0.000 0.737 308 K HN 0.037 nan 8.250 nan 0.000 0.444 309 Y N 0.361 120.435 120.300 -0.378 0.000 2.342 309 Y HA 0.213 4.762 4.550 -0.001 0.000 0.338 309 Y C -0.392 175.464 175.900 -0.074 0.000 0.965 309 Y CA -1.523 56.409 58.100 -0.281 0.000 1.159 309 Y CB 0.708 38.798 38.460 -0.616 0.000 1.157 309 Y HN -0.041 nan 8.280 nan 0.000 0.486 310 F N 4.206 124.215 119.950 0.100 0.000 2.629 310 F HA 0.228 4.754 4.527 -0.001 0.000 0.377 310 F C 0.414 176.207 175.800 -0.011 0.000 1.101 310 F CA 0.074 58.145 58.000 0.118 0.000 1.301 310 F CB 0.404 39.532 39.000 0.214 0.000 1.062 310 F HN 0.513 nan 8.300 nan 0.000 0.583 311 T N 3.950 118.077 114.554 -0.712 0.000 2.861 311 T HA 0.695 5.044 4.350 -0.001 0.000 0.287 311 T C -1.014 173.128 174.700 -0.929 0.000 1.003 311 T CA -0.954 60.726 62.100 -0.700 0.000 0.977 311 T CB 1.357 69.971 68.868 -0.424 0.000 0.996 311 T HN 0.441 nan 8.240 nan 0.000 0.448 312 V N 3.059 122.409 119.914 -0.940 0.000 2.448 312 V HA 0.548 4.668 4.120 -0.001 0.000 0.295 312 V C -1.141 174.356 176.094 -0.995 0.000 1.025 312 V CA -0.836 61.027 62.300 -0.729 0.000 0.859 312 V CB 0.972 32.553 31.823 -0.403 0.000 0.988 312 V HN 0.892 nan 8.190 nan 0.000 0.431 313 F N 2.842 122.205 119.950 -0.979 0.000 2.366 313 F HA 0.446 4.972 4.527 -0.001 0.000 0.366 313 F C 0.150 175.351 175.800 -0.998 0.000 1.096 313 F CA -0.656 56.406 58.000 -1.563 0.000 1.060 313 F CB 1.255 38.522 39.000 -2.888 0.000 1.282 313 F HN 0.394 nan 8.300 nan 0.000 0.450 314 D N 2.934 123.229 120.400 -0.176 0.000 2.460 314 D HA 0.146 4.786 4.640 -0.001 0.000 0.232 314 D C 0.389 176.901 176.300 0.353 0.000 1.079 314 D CA -0.282 53.783 54.000 0.108 0.000 0.864 314 D CB 0.562 41.437 40.800 0.125 0.000 1.048 314 D HN 0.432 nan 8.370 nan 0.000 0.523 315 Y N 1.593 122.069 120.300 0.294 0.000 2.220 315 Y HA -0.124 4.426 4.550 -0.001 0.000 0.291 315 Y C 1.983 177.908 175.900 0.042 0.000 1.129 315 Y CA 0.728 58.861 58.100 0.056 0.000 1.161 315 Y CB 0.243 38.551 38.460 -0.254 0.000 0.997 315 Y HN 0.365 nan 8.280 nan 0.000 0.522 316 D N -0.158 120.398 120.400 0.261 0.000 2.123 316 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 316 D C 1.082 177.571 176.300 0.316 0.000 0.992 316 D CA 1.314 55.450 54.000 0.226 0.000 0.833 316 D CB -0.282 40.613 40.800 0.158 0.000 0.954 316 D HN 0.372 nan 8.370 nan 0.000 0.455 317 N N -0.160 118.706 118.700 0.277 0.000 2.203 317 N HA -0.029 4.710 4.740 -0.001 0.000 0.207 317 N C -0.459 175.269 175.510 0.364 0.000 1.130 317 N CA -0.059 53.144 53.050 0.255 0.000 0.861 317 N CB 0.142 38.661 38.487 0.053 0.000 1.005 317 N HN 0.348 nan 8.380 nan 0.000 0.507 318 H N 0.127 119.363 119.070 0.278 0.000 2.604 318 H HA -0.140 4.415 4.556 -0.001 0.000 0.321 318 H C -0.307 175.136 175.328 0.191 0.000 1.132 318 H CA 0.890 57.086 56.048 0.246 0.000 1.129 318 H CB -1.720 28.057 29.762 0.026 0.000 1.526 318 H HN 0.352 nan 8.280 nan 0.000 0.415 319 S N -1.529 114.397 115.700 0.377 0.000 2.607 319 S HA 0.673 5.142 4.470 -0.001 0.000 0.273 319 S C -0.362 174.410 174.600 0.286 0.000 1.148 319 S CA -0.925 57.454 58.200 0.299 0.000 0.833 319 S CB 3.243 66.585 63.200 0.238 0.000 1.130 319 S HN 0.075 nan 8.310 nan 0.000 0.470 320 V N 1.345 121.331 119.914 0.119 0.000 2.398 320 V HA 0.738 4.857 4.120 -0.001 0.000 0.286 320 V C 0.849 176.779 176.094 -0.272 0.000 1.026 320 V CA -0.131 62.040 62.300 -0.214 0.000 0.868 320 V CB 1.263 32.899 31.823 -0.312 0.000 0.982 320 V HN 1.163 nan 8.190 nan 0.000 0.443 321 G N 5.006 113.495 108.800 -0.519 0.000 2.348 321 G HA2 0.724 4.683 3.960 -0.001 0.000 0.312 321 G HA3 0.724 4.683 3.960 -0.001 0.000 0.312 321 G C -0.814 173.686 174.900 -0.666 0.000 1.126 321 G CA -0.404 44.149 45.100 -0.911 0.000 0.865 321 G HN 0.616 nan 8.290 nan 0.000 0.474 322 I N 1.184 121.435 120.570 -0.532 0.000 2.533 322 I HA 0.659 4.828 4.170 -0.001 0.000 0.290 322 I C 0.036 176.064 176.117 -0.149 0.000 1.056 322 I CA -0.794 60.281 61.300 -0.375 0.000 1.057 322 I CB 2.234 39.872 38.000 -0.603 0.000 1.240 322 I HN 0.637 nan 8.210 nan 0.000 0.423 323 A N 4.983 127.825 122.820 0.037 0.000 2.572 323 A HA 0.696 5.015 4.320 -0.001 0.000 0.295 323 A C -1.347 176.483 177.584 0.410 0.000 1.072 323 A CA -0.649 51.513 52.037 0.208 0.000 0.691 323 A CB 1.612 20.663 19.000 0.084 0.000 1.291 323 A HN 0.609 nan 8.150 nan 0.000 0.404 324 L N 1.855 123.303 121.223 0.374 0.000 2.534 324 L HA 0.452 4.791 4.340 -0.001 0.000 0.271 324 L C 0.896 177.898 176.870 0.220 0.000 1.178 324 L CA 0.801 55.757 54.840 0.194 0.000 0.907 324 L CB 0.182 42.310 42.059 0.115 0.000 1.164 324 L HN 0.995 nan 8.230 nan 0.000 0.482 325 A N 5.935 128.864 122.820 0.181 0.000 2.462 325 A HA 0.168 4.487 4.320 -0.001 0.000 0.243 325 A C 0.356 178.090 177.584 0.250 0.000 1.076 325 A CA -0.343 51.886 52.037 0.320 0.000 0.773 325 A CB -0.037 19.147 19.000 0.306 0.000 1.010 325 A HN 0.696 nan 8.150 nan 0.000 0.493 326 K N 1.898 122.468 120.400 0.284 0.000 2.451 326 K HA 0.022 4.341 4.320 -0.001 0.000 0.280 326 K C 0.742 177.471 176.600 0.216 0.000 1.020 326 K CA -0.155 56.227 56.287 0.158 0.000 1.008 326 K CB 0.742 33.250 32.500 0.013 0.000 0.917 326 K HN 0.646 nan 8.250 nan 0.000 0.478 327 K N 1.583 122.066 120.400 0.138 0.000 2.147 327 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 327 K C 0.371 177.059 176.600 0.147 0.000 1.049 327 K CA 1.110 57.493 56.287 0.161 0.000 0.936 327 K CB 0.099 32.668 32.500 0.116 0.000 0.722 327 K HN 0.543 nan 8.250 nan 0.000 0.446 328 N N 0.046 118.780 118.700 0.058 0.000 2.264 328 N HA 0.264 5.003 4.740 -0.001 0.000 0.288 328 N C -0.572 174.909 175.510 -0.048 0.000 1.094 328 N CA -0.438 52.618 53.050 0.010 0.000 0.817 328 N CB 2.201 40.720 38.487 0.054 0.000 1.604 328 N HN -0.132 nan 8.380 nan 0.000 0.473 329 L N 0.000 121.187 121.223 -0.060 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 329 L CB 0.000 42.066 42.059 0.011 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502