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 1m2r_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.743 174.600 0.239 0.000 1.055 7 S CA 0.000 58.370 58.200 0.284 0.000 1.107 7 S CB 0.000 63.454 63.200 0.423 0.000 0.593 8 K N 2.224 122.764 120.400 0.233 0.000 2.508 8 K HA 0.871 5.230 4.320 0.065 0.000 0.260 8 K C -0.324 176.392 176.600 0.194 0.000 0.949 8 K CA -0.968 55.471 56.287 0.254 0.000 0.834 8 K CB 1.679 34.307 32.500 0.213 0.000 1.365 8 K HN 0.770 nan 8.250 nan 0.000 0.437 9 A N 1.877 124.777 122.820 0.133 0.000 2.531 9 A HA 0.099 4.458 4.320 0.065 0.000 0.236 9 A C 0.498 178.126 177.584 0.073 0.000 1.062 9 A CA -0.181 51.846 52.037 -0.017 0.000 0.760 9 A CB -0.005 18.826 19.000 -0.282 0.000 0.995 9 A HN 0.864 nan 8.150 nan 0.000 0.501 10 R N 0.398 120.927 120.500 0.048 0.000 2.240 10 R HA 0.109 4.488 4.340 0.065 0.000 0.203 10 R C 0.229 176.514 176.300 -0.025 0.000 1.011 10 R CA 1.112 57.227 56.100 0.024 0.000 1.007 10 R CB -0.252 30.056 30.300 0.013 0.000 0.911 10 R HN 0.735 nan 8.270 nan 0.000 0.468 11 V N -5.129 114.753 119.914 -0.054 0.000 3.114 11 V HA 0.309 4.468 4.120 0.065 0.000 0.308 11 V C -0.705 175.330 176.094 -0.098 0.000 1.168 11 V CA -1.375 60.779 62.300 -0.243 0.000 1.015 11 V CB 1.422 32.912 31.823 -0.555 0.000 1.050 11 V HN 0.338 nan 8.190 nan 0.000 0.433 12 Y N 0.183 120.505 120.300 0.037 0.000 3.978 12 Y HA -0.287 4.301 4.550 0.063 0.000 0.219 12 Y C 1.725 177.796 175.900 0.284 0.000 1.153 12 Y CA 0.846 58.981 58.100 0.059 0.000 1.718 12 Y CB -2.156 36.184 38.460 -0.201 0.000 1.541 12 Y HN 1.085 nan 8.280 nan 0.000 0.640 13 A N 0.288 123.337 122.820 0.381 0.000 1.972 13 A HA -0.163 4.196 4.320 0.065 0.000 0.219 13 A C 1.879 179.683 177.584 0.366 0.000 1.169 13 A CA 1.801 54.119 52.037 0.468 0.000 0.635 13 A CB -0.315 18.881 19.000 0.326 0.000 0.810 13 A HN 0.523 nan 8.150 nan 0.000 0.446 14 D N -0.986 119.565 120.400 0.252 0.000 2.368 14 D HA 0.132 4.811 4.640 0.065 0.000 0.218 14 D C 1.197 177.593 176.300 0.161 0.000 1.112 14 D CA 0.317 54.420 54.000 0.171 0.000 0.834 14 D CB -0.611 40.262 40.800 0.123 0.000 0.953 14 D HN 0.130 nan 8.370 nan 0.000 0.505 15 V N 1.208 121.247 119.914 0.208 0.000 2.252 15 V HA -0.301 3.858 4.120 0.065 0.000 0.249 15 V C 2.017 178.191 176.094 0.133 0.000 1.056 15 V CA 1.955 64.343 62.300 0.146 0.000 1.022 15 V CB -0.528 31.385 31.823 0.150 0.000 0.641 15 V HN 0.343 nan 8.190 nan 0.000 0.445 16 N N -0.342 118.460 118.700 0.170 0.000 2.457 16 N HA -0.045 4.734 4.740 0.065 0.000 0.180 16 N C 1.638 177.244 175.510 0.160 0.000 1.050 16 N CA 0.880 54.048 53.050 0.196 0.000 0.906 16 N CB 0.130 38.617 38.487 0.001 0.000 0.968 16 N HN 0.385 nan 8.380 nan 0.000 0.445 17 V N 1.314 121.291 119.914 0.106 0.000 2.379 17 V HA -0.095 4.064 4.120 0.065 0.000 0.245 17 V C 2.151 178.326 176.094 0.136 0.000 1.044 17 V CA 1.101 63.462 62.300 0.102 0.000 1.036 17 V CB -0.293 31.572 31.823 0.070 0.000 0.664 17 V HN 0.219 nan 8.190 nan 0.000 0.453 18 L N -0.795 120.496 121.223 0.113 0.000 2.554 18 L HA 0.078 4.456 4.340 0.065 0.000 0.226 18 L C 1.169 178.087 176.870 0.081 0.000 1.137 18 L CA 0.513 55.404 54.840 0.086 0.000 0.863 18 L CB -0.231 41.862 42.059 0.058 0.000 0.985 18 L HN 0.225 nan 8.230 nan 0.000 0.451 19 R N 0.031 120.606 120.500 0.124 0.000 2.598 19 R HA 0.383 4.762 4.340 0.065 0.000 0.279 19 R C -2.258 174.154 176.300 0.187 0.000 0.984 19 R CA -1.984 54.170 56.100 0.089 0.000 0.999 19 R CB 0.431 30.699 30.300 -0.054 0.000 1.114 19 R HN -0.209 nan 8.270 nan 0.000 0.493 20 P HA -0.093 nan 4.420 nan 0.000 0.266 20 P C 0.257 177.493 177.300 -0.106 0.000 1.193 20 P CA 0.090 63.205 63.100 0.025 0.000 0.770 20 P CB 0.599 32.295 31.700 -0.006 0.000 0.836 21 K N 3.166 123.413 120.400 -0.255 0.000 2.113 21 K HA -0.235 4.123 4.320 0.065 0.000 0.208 21 K C 1.481 177.495 176.600 -0.977 0.000 1.047 21 K CA 2.016 57.801 56.287 -0.836 0.000 0.928 21 K CB -0.036 32.130 32.500 -0.556 0.000 0.716 21 K HN 0.601 nan 8.250 nan 0.000 0.446 22 E N -0.834 119.087 120.200 -0.465 0.000 2.333 22 E HA -0.236 4.153 4.350 0.065 0.000 0.198 22 E C 1.855 178.300 176.600 -0.258 0.000 1.007 22 E CA 0.836 57.033 56.400 -0.338 0.000 0.845 22 E CB -0.538 29.058 29.700 -0.173 0.000 0.766 22 E HN 0.459 nan 8.360 nan 0.000 0.507 23 Y N 1.918 122.030 120.300 -0.313 0.000 2.163 23 Y HA -0.172 4.416 4.550 0.064 0.000 0.288 23 Y C 1.802 177.615 175.900 -0.145 0.000 1.136 23 Y CA 1.945 59.983 58.100 -0.103 0.000 1.147 23 Y CB -0.173 38.319 38.460 0.053 0.000 0.987 23 Y HN 0.317 nan 8.280 nan 0.000 0.509 24 W N -0.643 120.498 121.300 -0.264 0.000 3.220 24 W HA 0.243 4.942 4.660 0.064 0.000 0.328 24 W C -0.205 175.918 176.519 -0.660 0.000 1.205 24 W CA 0.247 57.021 57.345 -0.952 0.000 1.773 24 W CB -0.467 28.693 29.460 -0.500 0.000 1.086 24 W HN 0.102 nan 8.180 nan 0.000 0.622 25 D N 2.109 122.112 120.400 -0.662 0.000 2.631 25 D HA 0.000 4.679 4.640 0.065 0.000 0.227 25 D C 1.277 177.380 176.300 -0.328 0.000 1.146 25 D CA -0.679 53.004 54.000 -0.528 0.000 1.009 25 D CB -0.577 39.779 40.800 -0.740 0.000 1.057 25 D HN 0.246 nan 8.370 nan 0.000 0.509 26 Y N 0.358 120.568 120.300 -0.151 0.000 2.403 26 Y HA -0.014 4.574 4.550 0.065 0.000 0.291 26 Y C 1.504 177.392 175.900 -0.021 0.000 1.143 26 Y CA 0.750 58.824 58.100 -0.045 0.000 1.257 26 Y CB -0.472 38.049 38.460 0.100 0.000 0.984 26 Y HN 0.189 nan 8.280 nan 0.000 0.550 27 E N 0.900 120.880 120.200 -0.367 0.000 2.204 27 E HA -0.075 4.313 4.350 0.065 0.000 0.194 27 E C 2.211 178.753 176.600 -0.096 0.000 0.989 27 E CA 0.769 57.057 56.400 -0.185 0.000 0.824 27 E CB -0.150 29.382 29.700 -0.280 0.000 0.756 27 E HN 0.644 nan 8.360 nan 0.000 0.477 28 A N 0.970 123.708 122.820 -0.137 0.000 2.206 28 A HA 0.009 4.368 4.320 0.065 0.000 0.211 28 A C 0.972 178.517 177.584 -0.065 0.000 1.158 28 A CA -0.132 51.841 52.037 -0.106 0.000 0.761 28 A CB -0.202 18.706 19.000 -0.153 0.000 0.801 28 A HN 0.173 nan 8.150 nan 0.000 0.473 29 L N 2.102 123.302 121.223 -0.038 0.000 2.499 29 L HA 0.257 4.636 4.340 0.065 0.000 0.273 29 L C 0.313 177.175 176.870 -0.014 0.000 1.195 29 L CA 1.027 55.854 54.840 -0.022 0.000 0.882 29 L CB 0.302 42.368 42.059 0.013 0.000 1.133 29 L HN 0.275 nan 8.230 nan 0.000 0.483 30 T N 2.926 117.462 114.554 -0.029 0.000 2.791 30 T HA 0.556 4.945 4.350 0.065 0.000 0.288 30 T C -0.184 174.476 174.700 -0.067 0.000 0.999 30 T CA -0.846 61.246 62.100 -0.014 0.000 0.952 30 T CB 0.821 69.689 68.868 0.000 0.000 0.938 30 T HN 0.379 nan 8.240 nan 0.000 0.444 31 V N 4.161 124.004 119.914 -0.120 0.000 2.637 31 V HA 0.210 4.369 4.120 0.065 0.000 0.296 31 V C 0.219 176.092 176.094 -0.369 0.000 1.046 31 V CA -0.361 61.721 62.300 -0.362 0.000 1.066 31 V CB 0.864 32.238 31.823 -0.748 0.000 0.968 31 V HN 0.818 nan 8.190 nan 0.000 0.483 32 Q N 3.679 123.273 119.800 -0.343 0.000 2.400 32 Q HA 0.270 4.649 4.340 0.065 0.000 0.255 32 Q C -0.841 175.036 176.000 -0.205 0.000 1.008 32 Q CA -0.162 55.544 55.803 -0.161 0.000 0.841 32 Q CB 1.162 29.854 28.738 -0.078 0.000 1.220 32 Q HN 0.704 nan 8.270 nan 0.000 0.474 33 W N 1.299 122.607 121.300 0.013 0.000 2.202 33 W HA 0.497 5.196 4.660 0.066 0.000 0.332 33 W C 1.150 177.685 176.519 0.026 0.000 1.263 33 W CA -0.185 57.171 57.345 0.017 0.000 1.223 33 W CB 0.638 30.109 29.460 0.019 0.000 1.128 33 W HN 0.605 nan 8.180 nan 0.000 0.573 34 G N 0.496 109.466 108.800 0.284 0.000 2.702 34 G HA2 0.469 4.468 3.960 0.065 0.000 0.254 34 G HA3 0.469 4.468 3.960 0.065 0.000 0.254 34 G C -0.963 174.058 174.900 0.202 0.000 1.380 34 G CA -0.813 44.407 45.100 0.201 0.000 1.042 34 G HN 0.369 nan 8.290 nan 0.000 0.557 35 E N 0.770 121.061 120.200 0.152 0.000 2.109 35 E HA 0.087 4.476 4.350 0.065 0.000 0.278 35 E C 0.655 177.325 176.600 0.118 0.000 0.954 35 E CA -0.679 55.779 56.400 0.097 0.000 0.779 35 E CB 2.119 31.834 29.700 0.024 0.000 1.093 35 E HN 0.573 nan 8.360 nan 0.000 0.401 36 Q N 3.890 123.765 119.800 0.125 0.000 2.135 36 Q HA -0.205 4.173 4.340 0.065 0.000 0.204 36 Q C 0.895 176.949 176.000 0.090 0.000 0.981 36 Q CA 1.925 57.817 55.803 0.148 0.000 0.856 36 Q CB 0.035 28.829 28.738 0.093 0.000 0.902 36 Q HN 0.657 nan 8.270 nan 0.000 0.425 37 D N -0.795 119.613 120.400 0.014 0.000 2.378 37 D HA -0.164 4.515 4.640 0.065 0.000 0.222 37 D C 0.584 176.814 176.300 -0.117 0.000 0.980 37 D CA 0.644 54.625 54.000 -0.032 0.000 0.907 37 D CB -0.149 40.632 40.800 -0.033 0.000 0.899 37 D HN 0.200 nan 8.370 nan 0.000 0.527 38 D N -0.255 120.000 120.400 -0.241 0.000 2.224 38 D HA -0.042 4.636 4.640 0.065 0.000 0.205 38 D C -0.114 175.735 176.300 -0.752 0.000 0.965 38 D CA 0.739 54.397 54.000 -0.569 0.000 0.852 38 D CB 0.080 40.332 40.800 -0.913 0.000 0.947 38 D HN 0.379 nan 8.370 nan 0.000 0.494 39 Y N 0.157 120.466 120.300 0.015 0.000 2.485 39 Y HA 0.490 5.079 4.550 0.065 0.000 0.345 39 Y C 0.225 176.126 175.900 0.002 0.000 0.998 39 Y CA -0.950 57.160 58.100 0.017 0.000 1.059 39 Y CB 1.674 40.152 38.460 0.031 0.000 1.234 39 Y HN -0.344 nan 8.280 nan 0.000 0.461 40 E N 1.262 121.546 120.200 0.139 0.000 2.272 40 E HA 0.436 4.825 4.350 0.065 0.000 0.269 40 E C -1.365 175.266 176.600 0.052 0.000 0.877 40 E CA -1.041 55.394 56.400 0.058 0.000 0.755 40 E CB 2.924 32.638 29.700 0.023 0.000 1.192 40 E HN 0.325 nan 8.360 nan 0.000 0.422 41 V N 3.470 123.373 119.914 -0.018 0.000 2.540 41 V HA -0.058 4.101 4.120 0.065 0.000 0.297 41 V C 0.966 177.084 176.094 0.041 0.000 1.024 41 V CA 0.450 62.732 62.300 -0.029 0.000 1.105 41 V CB 0.854 32.520 31.823 -0.262 0.000 0.938 41 V HN 0.633 nan 8.190 nan 0.000 0.482 42 V N 5.125 125.101 119.914 0.104 0.000 2.581 42 V HA 0.215 4.373 4.120 0.065 0.000 0.240 42 V C 0.584 176.750 176.094 0.120 0.000 1.054 42 V CA 1.082 63.435 62.300 0.088 0.000 1.076 42 V CB -0.020 31.846 31.823 0.071 0.000 0.748 42 V HN 1.067 nan 8.190 nan 0.000 0.474 43 R N -0.188 120.425 120.500 0.188 0.000 2.644 43 R HA 0.421 4.800 4.340 0.065 0.000 0.257 43 R C -0.984 175.477 176.300 0.268 0.000 1.082 43 R CA -0.708 55.514 56.100 0.203 0.000 0.927 43 R CB 1.110 31.488 30.300 0.130 0.000 1.258 43 R HN -0.001 nan 8.270 nan 0.000 0.459 44 K N 1.460 122.010 120.400 0.251 0.000 2.401 44 K HA 0.188 4.547 4.320 0.065 0.000 0.278 44 K C 0.532 177.119 176.600 -0.021 0.000 1.018 44 K CA 0.214 56.516 56.287 0.025 0.000 0.981 44 K CB 1.088 33.557 32.500 -0.051 0.000 0.933 44 K HN 0.595 nan 8.250 nan 0.000 0.477 45 V N 0.200 120.060 119.914 -0.091 0.000 3.431 45 V HA 0.441 4.600 4.120 0.065 0.000 0.255 45 V C 0.481 176.532 176.094 -0.071 0.000 1.403 45 V CA 0.352 62.632 62.300 -0.033 0.000 1.101 45 V CB 0.487 32.327 31.823 0.029 0.000 0.891 45 V HN 0.683 nan 8.190 nan 0.000 0.446 46 G N 0.066 108.783 108.800 -0.139 0.000 2.660 46 G HA2 0.814 4.813 3.960 0.065 0.000 0.294 46 G HA3 0.814 4.813 3.960 0.065 0.000 0.294 46 G C -1.492 173.318 174.900 -0.149 0.000 1.369 46 G CA -1.028 44.008 45.100 -0.106 0.000 0.912 46 G HN 0.256 nan 8.290 nan 0.000 0.479 47 R N -0.772 119.684 120.500 -0.073 0.000 2.566 47 R HA 0.666 5.045 4.340 0.065 0.000 0.271 47 R C -0.285 176.015 176.300 0.001 0.000 1.071 47 R CA -0.493 55.573 56.100 -0.056 0.000 0.915 47 R CB 2.550 32.819 30.300 -0.051 0.000 1.228 47 R HN 0.990 nan 8.270 nan 0.000 0.449 48 G N 0.411 109.223 108.800 0.019 0.000 2.708 48 G HA2 0.280 4.278 3.960 0.065 0.000 0.289 48 G HA3 0.280 4.278 3.960 0.065 0.000 0.289 48 G C -0.395 174.526 174.900 0.035 0.000 1.416 48 G CA -0.954 44.177 45.100 0.052 0.000 0.829 48 G HN 0.533 nan 8.290 nan 0.000 0.480 49 K N -1.221 119.194 120.400 0.024 0.000 2.487 49 K HA 0.162 4.521 4.320 0.065 0.000 0.192 49 K C 0.293 176.730 176.600 -0.272 0.000 1.027 49 K CA 0.790 57.009 56.287 -0.114 0.000 1.054 49 K CB 0.155 32.557 32.500 -0.163 0.000 0.824 49 K HN 0.394 nan 8.250 nan 0.000 0.510 50 Y N 1.129 121.441 120.300 0.020 0.000 2.500 50 Y HA 0.139 4.728 4.550 0.066 0.000 0.246 50 Y C 0.165 176.092 175.900 0.045 0.000 1.146 50 Y CA -0.227 57.891 58.100 0.029 0.000 1.230 50 Y CB 1.187 39.657 38.460 0.018 0.000 1.214 50 Y HN 0.192 nan 8.280 nan 0.000 0.526 51 S N -1.461 114.329 115.700 0.151 0.000 2.686 51 S HA 0.378 4.887 4.470 0.065 0.000 0.273 51 S C -1.399 173.249 174.600 0.080 0.000 1.060 51 S CA -1.240 57.039 58.200 0.132 0.000 0.845 51 S CB 1.824 65.118 63.200 0.158 0.000 1.086 51 S HN 0.086 nan 8.310 nan 0.000 0.461 52 E N 0.218 120.469 120.200 0.086 0.000 2.238 52 E HA 0.689 5.077 4.350 0.065 0.000 0.267 52 E C -1.416 175.135 176.600 -0.082 0.000 0.887 52 E CA -1.042 55.331 56.400 -0.045 0.000 0.769 52 E CB 2.275 31.986 29.700 0.018 0.000 1.187 52 E HN 0.510 nan 8.360 nan 0.000 0.416 53 V N 3.716 123.453 119.914 -0.294 0.000 2.487 53 V HA 0.472 4.630 4.120 0.065 0.000 0.298 53 V C -1.032 174.843 176.094 -0.366 0.000 1.028 53 V CA -0.727 61.482 62.300 -0.153 0.000 0.860 53 V CB 0.592 32.391 31.823 -0.040 0.000 0.991 53 V HN 0.511 nan 8.190 nan 0.000 0.427 54 F N 1.507 121.524 119.950 0.112 0.000 2.532 54 F HA 0.503 5.069 4.527 0.065 0.000 0.321 54 F C 0.353 176.239 175.800 0.144 0.000 1.089 54 F CA -0.857 57.211 58.000 0.113 0.000 0.926 54 F CB 1.613 40.674 39.000 0.101 0.000 1.168 54 F HN 0.508 nan 8.300 nan 0.000 0.459 55 E N 1.214 121.611 120.200 0.328 0.000 2.338 55 E HA 0.553 4.941 4.350 0.065 0.000 0.272 55 E C -0.209 176.544 176.600 0.255 0.000 1.029 55 E CA -0.151 56.440 56.400 0.318 0.000 0.872 55 E CB 0.926 30.800 29.700 0.291 0.000 1.015 55 E HN 0.862 nan 8.360 nan 0.000 0.417 56 G N 2.986 111.913 108.800 0.212 0.000 3.022 56 G HA2 0.593 4.591 3.960 0.065 0.000 0.284 56 G HA3 0.593 4.591 3.960 0.065 0.000 0.284 56 G C -1.573 173.392 174.900 0.108 0.000 1.375 56 G CA -0.686 44.510 45.100 0.160 0.000 0.902 56 G HN 0.536 nan 8.290 nan 0.000 0.538 57 I N -0.236 120.406 120.570 0.121 0.000 2.722 57 I HA 0.450 4.659 4.170 0.065 0.000 0.295 57 I C -1.196 175.007 176.117 0.143 0.000 1.161 57 I CA -1.132 60.224 61.300 0.093 0.000 1.032 57 I CB 2.324 40.346 38.000 0.037 0.000 1.244 57 I HN 0.390 nan 8.210 nan 0.000 0.421 58 N N 6.083 124.866 118.700 0.139 0.000 2.415 58 N HA 0.115 4.894 4.740 0.065 0.000 0.246 58 N C 0.847 176.347 175.510 -0.018 0.000 1.078 58 N CA -0.076 53.020 53.050 0.077 0.000 0.942 58 N CB 1.315 39.875 38.487 0.122 0.000 1.140 58 N HN 0.586 nan 8.380 nan 0.000 0.501 59 V N 1.565 121.437 119.914 -0.069 0.000 3.444 59 V HA -0.006 4.153 4.120 0.065 0.000 0.271 59 V C 0.957 177.014 176.094 -0.062 0.000 1.188 59 V CA 1.007 63.274 62.300 -0.055 0.000 1.168 59 V CB -0.934 30.855 31.823 -0.056 0.000 0.810 59 V HN 0.470 nan 8.190 nan 0.000 0.500 60 N N 2.195 120.846 118.700 -0.081 0.000 2.415 60 N HA 0.009 4.788 4.740 0.065 0.000 0.176 60 N C 1.066 176.557 175.510 -0.031 0.000 1.042 60 N CA 1.031 54.043 53.050 -0.063 0.000 0.902 60 N CB -0.033 38.405 38.487 -0.081 0.000 0.986 60 N HN 0.818 nan 8.380 nan 0.000 0.447 61 N N -1.509 117.180 118.700 -0.018 0.000 2.110 61 N HA 0.079 4.858 4.740 0.065 0.000 0.230 61 N C -0.725 174.788 175.510 0.005 0.000 1.353 61 N CA -0.256 52.793 53.050 -0.002 0.000 0.807 61 N CB -0.220 38.272 38.487 0.008 0.000 1.244 61 N HN -0.158 nan 8.380 nan 0.000 0.504 62 N N -0.399 118.303 118.700 0.003 0.000 2.800 62 N HA -0.201 4.577 4.740 0.065 0.000 0.250 62 N C -0.851 174.665 175.510 0.010 0.000 1.078 62 N CA 1.026 54.078 53.050 0.004 0.000 0.804 62 N CB -1.087 37.399 38.487 -0.001 0.000 1.135 62 N HN 0.570 nan 8.380 nan 0.000 0.565 63 E N 1.451 121.669 120.200 0.030 0.000 2.289 63 E HA 0.263 4.652 4.350 0.065 0.000 0.278 63 E C 0.075 176.703 176.600 0.047 0.000 1.032 63 E CA -0.152 56.274 56.400 0.043 0.000 0.854 63 E CB 0.711 30.454 29.700 0.071 0.000 1.046 63 E HN 0.069 nan 8.360 nan 0.000 0.409 64 K N 2.168 122.569 120.400 0.003 0.000 2.202 64 K HA 0.424 4.783 4.320 0.065 0.000 0.264 64 K C -0.372 176.288 176.600 0.100 0.000 1.010 64 K CA -0.442 55.811 56.287 -0.058 0.000 0.940 64 K CB 0.434 32.721 32.500 -0.357 0.000 0.983 64 K HN 0.733 nan 8.250 nan 0.000 0.475 65 C N -0.673 118.724 119.300 0.161 0.000 3.320 65 C HA 0.606 5.105 4.460 0.065 0.000 0.335 65 C C -1.356 173.834 174.990 0.333 0.000 1.430 65 C CA -1.206 57.967 59.018 0.258 0.000 1.271 65 C CB 0.509 28.346 27.740 0.161 0.000 1.609 65 C HN 0.583 nan 8.230 nan 0.000 0.457 66 I N 1.674 122.422 120.570 0.296 0.000 2.474 66 I HA 0.531 4.739 4.170 0.065 0.000 0.294 66 I C -0.442 175.825 176.117 0.250 0.000 1.005 66 I CA -0.874 60.607 61.300 0.302 0.000 1.113 66 I CB 1.638 39.802 38.000 0.273 0.000 1.289 66 I HN 0.665 nan 8.210 nan 0.000 0.436 67 I N 5.774 126.502 120.570 0.263 0.000 2.382 67 I HA 0.306 4.515 4.170 0.065 0.000 0.286 67 I C 0.064 176.376 176.117 0.324 0.000 1.002 67 I CA -0.668 60.767 61.300 0.224 0.000 1.135 67 I CB 1.473 39.595 38.000 0.204 0.000 1.288 67 I HN 0.419 nan 8.210 nan 0.000 0.448 68 K N 8.155 128.729 120.400 0.290 0.000 2.347 68 K HA 0.523 4.882 4.320 0.065 0.000 0.262 68 K C -0.920 175.830 176.600 0.251 0.000 1.052 68 K CA -0.457 56.009 56.287 0.299 0.000 0.946 68 K CB 0.759 33.496 32.500 0.395 0.000 1.220 68 K HN 0.585 nan 8.250 nan 0.000 0.450 69 I N 6.604 127.344 120.570 0.282 0.000 2.301 69 I HA 0.133 4.342 4.170 0.065 0.000 0.292 69 I C 0.088 176.325 176.117 0.200 0.000 1.046 69 I CA -0.652 60.791 61.300 0.239 0.000 1.282 69 I CB 0.657 38.830 38.000 0.289 0.000 1.409 69 I HN 0.443 nan 8.210 nan 0.000 0.484 70 L N 6.991 128.319 121.223 0.175 0.000 2.417 70 L HA 0.302 4.681 4.340 0.065 0.000 0.268 70 L C 0.516 177.467 176.870 0.135 0.000 1.158 70 L CA -0.550 54.388 54.840 0.164 0.000 0.819 70 L CB 0.168 42.326 42.059 0.166 0.000 1.112 70 L HN 0.516 nan 8.230 nan 0.000 0.458 71 K N 2.515 122.987 120.400 0.120 0.000 2.118 71 K HA 0.323 4.682 4.320 0.065 0.000 0.264 71 K C -2.236 174.408 176.600 0.073 0.000 1.000 71 K CA -1.675 54.656 56.287 0.073 0.000 0.929 71 K CB 0.602 33.114 32.500 0.021 0.000 1.021 71 K HN 0.379 nan 8.250 nan 0.000 0.463 72 P HA -0.056 nan 4.420 nan 0.000 0.258 72 P C -0.643 176.693 177.300 0.061 0.000 1.187 72 P CA 0.299 63.428 63.100 0.050 0.000 0.767 72 P CB 0.535 32.249 31.700 0.023 0.000 0.770 73 V N 4.078 124.048 119.914 0.093 0.000 3.159 73 V HA 0.316 4.475 4.120 0.065 0.000 0.308 73 V C -0.516 175.644 176.094 0.110 0.000 1.190 73 V CA -1.191 61.178 62.300 0.115 0.000 1.037 73 V CB 2.535 34.467 31.823 0.183 0.000 1.060 73 V HN 0.303 nan 8.190 nan 0.000 0.437 74 K N 2.530 122.995 120.400 0.110 0.000 2.530 74 K HA -0.035 4.324 4.320 0.065 0.000 0.280 74 K C 1.035 177.704 176.600 0.116 0.000 1.004 74 K CA 0.507 56.856 56.287 0.103 0.000 1.071 74 K CB 0.259 32.821 32.500 0.103 0.000 0.876 74 K HN 0.702 nan 8.250 nan 0.000 0.487 75 K N 3.528 123.995 120.400 0.112 0.000 2.089 75 K HA -0.259 4.100 4.320 0.065 0.000 0.210 75 K C 1.793 178.479 176.600 0.144 0.000 1.048 75 K CA 1.933 58.296 56.287 0.126 0.000 0.926 75 K CB 0.051 32.620 32.500 0.114 0.000 0.714 75 K HN 0.491 nan 8.250 nan 0.000 0.448 76 K N 1.112 121.605 120.400 0.154 0.000 2.063 76 K HA -0.230 4.129 4.320 0.065 0.000 0.208 76 K C 2.146 178.878 176.600 0.220 0.000 1.048 76 K CA 1.868 58.290 56.287 0.226 0.000 0.928 76 K CB -0.107 32.529 32.500 0.225 0.000 0.713 76 K HN 0.067 nan 8.250 nan 0.000 0.442 77 K N 0.687 121.172 120.400 0.142 0.000 2.097 77 K HA -0.168 4.191 4.320 0.065 0.000 0.206 77 K C 2.158 178.782 176.600 0.041 0.000 1.049 77 K CA 1.537 57.866 56.287 0.071 0.000 0.933 77 K CB -0.189 32.358 32.500 0.078 0.000 0.717 77 K HN 0.297 nan 8.250 nan 0.000 0.442 78 I N 0.422 121.043 120.570 0.085 0.000 2.500 78 I HA -0.144 4.065 4.170 0.065 0.000 0.252 78 I C 1.557 177.710 176.117 0.061 0.000 1.142 78 I CA 1.302 62.649 61.300 0.078 0.000 1.451 78 I CB 0.046 38.115 38.000 0.114 0.000 1.093 78 I HN 0.019 nan 8.210 nan 0.000 0.430 79 K N 0.448 120.909 120.400 0.102 0.000 2.148 79 K HA -0.163 4.195 4.320 0.065 0.000 0.204 79 K C 2.336 178.996 176.600 0.099 0.000 1.050 79 K CA 1.318 57.678 56.287 0.122 0.000 0.942 79 K CB -0.254 32.376 32.500 0.216 0.000 0.724 79 K HN 0.357 nan 8.250 nan 0.000 0.446 80 R N 1.571 122.047 120.500 -0.040 0.000 2.073 80 R HA -0.184 4.194 4.340 0.065 0.000 0.234 80 R C 2.217 178.425 176.300 -0.153 0.000 1.134 80 R CA 1.808 57.662 56.100 -0.411 0.000 0.952 80 R CB -0.027 29.792 30.300 -0.802 0.000 0.850 80 R HN 0.224 nan 8.270 nan 0.000 0.433 81 E N 0.309 120.461 120.200 -0.079 0.000 2.077 81 E HA -0.187 4.202 4.350 0.065 0.000 0.193 81 E C 1.999 178.601 176.600 0.002 0.000 0.989 81 E CA 1.410 57.803 56.400 -0.013 0.000 0.800 81 E CB -0.084 29.637 29.700 0.035 0.000 0.746 81 E HN 0.418 nan 8.360 nan 0.000 0.452 82 I N 0.664 121.231 120.570 -0.005 0.000 2.226 82 I HA -0.240 3.969 4.170 0.065 0.000 0.245 82 I C 2.567 178.663 176.117 -0.034 0.000 1.100 82 I CA 1.051 62.330 61.300 -0.034 0.000 1.374 82 I CB -0.231 37.723 38.000 -0.076 0.000 1.057 82 I HN 0.064 nan 8.210 nan 0.000 0.413 83 K N 1.691 122.096 120.400 0.009 0.000 2.057 83 K HA -0.124 4.235 4.320 0.065 0.000 0.207 83 K C 1.858 178.464 176.600 0.011 0.000 1.049 83 K CA 1.683 57.998 56.287 0.046 0.000 0.931 83 K CB -0.393 32.215 32.500 0.180 0.000 0.714 83 K HN 0.252 nan 8.250 nan 0.000 0.440 84 I N 0.209 120.756 120.570 -0.038 0.000 2.252 84 I HA -0.260 3.949 4.170 0.065 0.000 0.245 84 I C 2.061 178.028 176.117 -0.251 0.000 1.102 84 I CA 0.963 62.141 61.300 -0.203 0.000 1.385 84 I CB -0.165 37.675 38.000 -0.265 0.000 1.064 84 I HN 0.130 nan 8.210 nan 0.000 0.414 85 L N 0.013 121.122 121.223 -0.189 0.000 2.046 85 L HA -0.246 4.132 4.340 0.065 0.000 0.208 85 L C 2.636 179.422 176.870 -0.141 0.000 1.077 85 L CA 1.492 56.209 54.840 -0.205 0.000 0.747 85 L CB -0.509 41.526 42.059 -0.040 0.000 0.896 85 L HN 0.313 nan 8.230 nan 0.000 0.432 86 Q N -0.507 119.238 119.800 -0.092 0.000 2.119 86 Q HA -0.156 4.223 4.340 0.065 0.000 0.201 86 Q C 1.942 177.924 176.000 -0.029 0.000 0.972 86 Q CA 1.202 56.971 55.803 -0.057 0.000 0.847 86 Q CB -0.113 28.596 28.738 -0.048 0.000 0.903 86 Q HN 0.478 nan 8.270 nan 0.000 0.433 87 N N 0.545 119.219 118.700 -0.044 0.000 2.188 87 N HA -0.077 4.702 4.740 0.065 0.000 0.184 87 N C 1.560 177.114 175.510 0.072 0.000 1.018 87 N CA 0.991 54.062 53.050 0.036 0.000 0.858 87 N CB 0.022 38.452 38.487 -0.095 0.000 0.989 87 N HN 0.233 nan 8.380 nan 0.000 0.426 88 L N -0.321 120.869 121.223 -0.055 0.000 2.477 88 L HA 0.166 4.545 4.340 0.065 0.000 0.220 88 L C 0.688 177.547 176.870 -0.018 0.000 1.106 88 L CA -0.341 54.493 54.840 -0.011 0.000 0.851 88 L CB 0.043 41.907 42.059 -0.324 0.000 0.994 88 L HN 0.059 nan 8.230 nan 0.000 0.462 89 C N 1.702 120.966 119.300 -0.061 0.000 2.437 89 C HA 0.238 4.737 4.460 0.065 0.000 0.399 89 C C 1.801 176.757 174.990 -0.056 0.000 1.478 89 C CA 1.144 60.126 59.018 -0.059 0.000 1.538 89 C CB -1.034 26.685 27.740 -0.034 0.000 2.506 89 C HN 0.874 nan 8.230 nan 0.000 0.603 90 G N 4.133 112.869 108.800 -0.107 0.000 2.259 90 G HA2 -0.089 3.910 3.960 0.065 0.000 0.217 90 G HA3 -0.089 3.910 3.960 0.065 0.000 0.217 90 G C 0.516 175.228 174.900 -0.315 0.000 1.001 90 G CA 0.162 45.178 45.100 -0.141 0.000 0.627 90 G HN 1.468 nan 8.290 nan 0.000 0.501 91 G N 1.621 110.099 108.800 -0.536 0.000 2.554 91 G HA2 0.501 4.500 3.960 0.065 0.000 0.238 91 G HA3 0.501 4.500 3.960 0.065 0.000 0.238 91 G C -1.450 173.064 174.900 -0.644 0.000 1.259 91 G CA 0.028 44.379 45.100 -1.247 0.000 0.843 91 G HN 0.365 nan 8.290 nan 0.000 0.582 92 P HA 0.016 nan 4.420 nan 0.000 0.262 92 P C -0.203 176.986 177.300 -0.185 0.000 1.199 92 P CA -0.014 62.918 63.100 -0.280 0.000 0.763 92 P CB 0.533 32.097 31.700 -0.227 0.000 0.790 93 N N 0.711 119.338 118.700 -0.122 0.000 2.741 93 N HA -0.163 4.616 4.740 0.065 0.000 0.251 93 N C -0.129 175.370 175.510 -0.017 0.000 1.112 93 N CA 0.943 53.954 53.050 -0.065 0.000 0.750 93 N CB -1.719 36.722 38.487 -0.076 0.000 1.119 93 N HN 0.563 nan 8.380 nan 0.000 0.561 94 I N 0.411 120.961 120.570 -0.033 0.000 2.359 94 I HA 0.219 4.428 4.170 0.065 0.000 0.294 94 I C 0.994 177.120 176.117 0.015 0.000 0.987 94 I CA -0.894 60.431 61.300 0.042 0.000 1.225 94 I CB 1.903 39.866 38.000 -0.062 0.000 1.366 94 I HN -0.198 nan 8.210 nan 0.000 0.466 95 V N 7.487 127.449 119.914 0.080 0.000 2.694 95 V HA -0.039 4.120 4.120 0.065 0.000 0.306 95 V C 0.253 176.389 176.094 0.071 0.000 1.054 95 V CA 0.371 62.686 62.300 0.026 0.000 1.161 95 V CB 0.357 32.112 31.823 -0.113 0.000 0.916 95 V HN 0.650 nan 8.190 nan 0.000 0.490 96 K N 6.223 126.704 120.400 0.135 0.000 2.234 96 K HA 0.395 4.754 4.320 0.065 0.000 0.277 96 K C -0.692 176.071 176.600 0.272 0.000 1.038 96 K CA -0.679 55.693 56.287 0.140 0.000 0.888 96 K CB 1.526 34.068 32.500 0.069 0.000 1.091 96 K HN 0.564 nan 8.250 nan 0.000 0.467 97 L N 5.059 126.385 121.223 0.171 0.000 2.361 97 L HA 0.112 4.491 4.340 0.065 0.000 0.278 97 L C 0.246 177.051 176.870 -0.109 0.000 1.113 97 L CA 0.498 55.299 54.840 -0.064 0.000 0.849 97 L CB 0.297 42.290 42.059 -0.110 0.000 1.155 97 L HN 0.748 nan 8.230 nan 0.000 0.452 98 L N 3.017 124.136 121.223 -0.173 0.000 2.316 98 L HA 0.355 4.734 4.340 0.065 0.000 0.207 98 L C 0.156 176.959 176.870 -0.112 0.000 1.070 98 L CA 0.260 55.041 54.840 -0.098 0.000 0.820 98 L CB 0.094 42.120 42.059 -0.055 0.000 0.992 98 L HN 0.646 nan 8.230 nan 0.000 0.466 99 D N -1.310 118.963 120.400 -0.212 0.000 2.622 99 D HA 0.477 5.155 4.640 0.065 0.000 0.255 99 D C -1.451 174.724 176.300 -0.209 0.000 1.246 99 D CA -0.378 53.536 54.000 -0.143 0.000 0.795 99 D CB 2.494 43.272 40.800 -0.037 0.000 1.369 99 D HN -0.175 nan 8.370 nan 0.000 0.425 100 I N 1.660 122.160 120.570 -0.118 0.000 2.500 100 I HA 0.430 4.639 4.170 0.065 0.000 0.286 100 I C -0.154 176.047 176.117 0.140 0.000 1.063 100 I CA -0.946 60.286 61.300 -0.113 0.000 1.062 100 I CB 1.819 39.624 38.000 -0.325 0.000 1.223 100 I HN 0.194 nan 8.210 nan 0.000 0.435 101 V N 2.598 122.676 119.914 0.274 0.000 3.102 101 V HA 0.659 4.818 4.120 0.065 0.000 0.312 101 V C -0.546 175.794 176.094 0.410 0.000 1.135 101 V CA -1.027 61.524 62.300 0.418 0.000 1.022 101 V CB 2.213 34.199 31.823 0.272 0.000 1.056 101 V HN 0.656 nan 8.190 nan 0.000 0.436 102 R N 1.230 121.837 120.500 0.178 0.000 2.265 102 R HA 0.386 4.765 4.340 0.065 0.000 0.319 102 R C -0.728 175.584 176.300 0.020 0.000 1.006 102 R CA -0.481 55.601 56.100 -0.029 0.000 0.880 102 R CB 1.335 31.433 30.300 -0.337 0.000 1.077 102 R HN 1.005 nan 8.270 nan 0.000 0.454 103 D N 1.782 122.205 120.400 0.038 0.000 2.472 103 D HA -0.081 4.598 4.640 0.065 0.000 0.237 103 D C 0.892 177.207 176.300 0.025 0.000 1.141 103 D CA 0.460 54.486 54.000 0.042 0.000 0.875 103 D CB 1.028 41.858 40.800 0.051 0.000 1.192 103 D HN 0.407 nan 8.370 nan 0.000 0.450 104 Q N 1.194 121.018 119.800 0.040 0.000 2.133 104 Q HA -0.211 4.168 4.340 0.065 0.000 0.208 104 Q C 0.262 176.333 176.000 0.119 0.000 0.991 104 Q CA 1.444 57.279 55.803 0.054 0.000 0.867 104 Q CB -0.140 28.625 28.738 0.046 0.000 0.911 104 Q HN 0.511 nan 8.270 nan 0.000 0.417 105 H N -1.478 117.583 119.070 -0.015 0.000 2.607 105 H HA 0.309 4.904 4.556 0.065 0.000 0.248 105 H C -0.713 174.614 175.328 -0.002 0.000 1.355 105 H CA -0.004 56.037 56.048 -0.011 0.000 1.524 105 H CB 0.443 30.200 29.762 -0.009 0.000 1.563 105 H HN 0.153 nan 8.280 nan 0.000 0.509 106 S N 2.483 118.045 115.700 -0.231 0.000 3.505 106 S HA -0.147 4.361 4.470 0.065 0.000 0.095 106 S C 0.853 175.386 174.600 -0.111 0.000 0.745 106 S CA 0.129 58.210 58.200 -0.199 0.000 1.451 106 S CB -0.739 62.404 63.200 -0.097 0.000 0.818 106 S HN 0.552 nan 8.310 nan 0.000 0.657 107 K N 1.689 122.038 120.400 -0.085 0.000 3.472 107 K HA -0.214 4.144 4.320 0.065 0.000 0.315 107 K C 0.015 176.572 176.600 -0.072 0.000 1.320 107 K CA 1.871 58.099 56.287 -0.097 0.000 0.962 107 K CB -2.898 29.530 32.500 -0.119 0.000 1.251 107 K HN 1.365 nan 8.250 nan 0.000 0.443 108 T N 0.952 115.501 114.554 -0.009 0.000 2.926 108 T HA 0.382 4.771 4.350 0.065 0.000 0.307 108 T C -2.130 172.641 174.700 0.118 0.000 1.059 108 T CA -1.016 61.118 62.100 0.056 0.000 1.122 108 T CB 1.089 70.001 68.868 0.074 0.000 0.972 108 T HN 0.177 nan 8.240 nan 0.000 0.545 109 P HA 0.209 nan 4.420 nan 0.000 0.268 109 P C -0.737 176.704 177.300 0.235 0.000 1.205 109 P CA -0.361 62.964 63.100 0.375 0.000 0.771 109 P CB 0.591 32.553 31.700 0.436 0.000 0.858 110 S N 2.540 118.372 115.700 0.221 0.000 2.519 110 S HA 0.454 4.963 4.470 0.065 0.000 0.309 110 S C -0.019 174.604 174.600 0.039 0.000 1.100 110 S CA -0.653 57.627 58.200 0.135 0.000 1.059 110 S CB 0.523 63.796 63.200 0.122 0.000 1.008 110 S HN 0.269 nan 8.310 nan 0.000 0.478 111 L N 4.002 125.212 121.223 -0.021 0.000 2.289 111 L HA 0.531 4.910 4.340 0.065 0.000 0.285 111 L C -0.590 176.016 176.870 -0.441 0.000 1.049 111 L CA -0.807 53.863 54.840 -0.284 0.000 0.804 111 L CB 0.659 42.531 42.059 -0.311 0.000 1.195 111 L HN 0.405 nan 8.230 nan 0.000 0.428 112 I N 3.212 123.418 120.570 -0.607 0.000 2.336 112 I HA 0.429 4.638 4.170 0.065 0.000 0.292 112 I C -0.221 175.529 176.117 -0.611 0.000 0.991 112 I CA -0.181 60.792 61.300 -0.545 0.000 1.227 112 I CB 0.932 38.498 38.000 -0.724 0.000 1.366 112 I HN 0.342 nan 8.210 nan 0.000 0.466 113 F N 2.797 122.711 119.950 -0.060 0.000 2.611 113 F HA 0.382 4.948 4.527 0.065 0.000 0.324 113 F C 0.580 176.397 175.800 0.028 0.000 1.061 113 F CA -1.074 56.920 58.000 -0.010 0.000 0.954 113 F CB 0.955 39.964 39.000 0.016 0.000 1.301 113 F HN 0.466 nan 8.300 nan 0.000 0.482 114 E N 0.335 120.700 120.200 0.275 0.000 2.442 114 E HA -0.001 4.388 4.350 0.065 0.000 0.262 114 E C -1.289 175.435 176.600 0.207 0.000 1.004 114 E CA -0.327 56.188 56.400 0.193 0.000 0.928 114 E CB 0.560 30.343 29.700 0.139 0.000 0.937 114 E HN 0.577 nan 8.360 nan 0.000 0.446 115 Y N 2.636 122.997 120.300 0.102 0.000 2.336 115 Y HA 0.356 4.945 4.550 0.066 0.000 0.331 115 Y C -0.801 175.142 175.900 0.071 0.000 1.211 115 Y CA -0.391 57.763 58.100 0.091 0.000 1.346 115 Y CB 0.958 39.468 38.460 0.085 0.000 1.271 115 Y HN 0.350 nan 8.280 nan 0.000 0.538 116 V N 5.414 124.755 119.914 -0.955 0.000 2.668 116 V HA 0.147 4.306 4.120 0.065 0.000 0.304 116 V C -0.806 174.744 176.094 -0.907 0.000 1.071 116 V CA -1.256 60.668 62.300 -0.626 0.000 0.894 116 V CB 1.750 33.396 31.823 -0.295 0.000 1.008 116 V HN 0.764 nan 8.190 nan 0.000 0.425 117 N N 3.731 122.187 118.700 -0.407 0.000 3.245 117 N HA 0.090 4.869 4.740 0.065 0.000 0.296 117 N C -0.039 175.437 175.510 -0.056 0.000 1.254 117 N CA 0.044 53.029 53.050 -0.108 0.000 1.190 117 N CB -0.306 38.281 38.487 0.167 0.000 1.460 117 N HN 0.802 nan 8.380 nan 0.000 0.538 118 N N 0.062 118.694 118.700 -0.114 0.000 2.444 118 N HA 0.173 4.952 4.740 0.065 0.000 0.255 118 N C -1.018 174.477 175.510 -0.025 0.000 1.255 118 N CA 0.364 53.374 53.050 -0.068 0.000 0.933 118 N CB 0.600 39.029 38.487 -0.097 0.000 1.143 118 N HN 0.101 nan 8.380 nan 0.000 0.453 119 T N 1.480 116.017 114.554 -0.028 0.000 2.890 119 T HA 0.136 4.525 4.350 0.065 0.000 0.295 119 T C -1.140 173.524 174.700 -0.060 0.000 0.993 119 T CA -0.507 61.578 62.100 -0.025 0.000 0.979 119 T CB 0.660 69.529 68.868 0.001 0.000 0.967 119 T HN 0.590 nan 8.240 nan 0.000 0.441 120 D N 1.645 121.999 120.400 -0.076 0.000 2.629 120 D HA -0.074 4.605 4.640 0.065 0.000 0.228 120 D C 1.276 177.457 176.300 -0.200 0.000 1.127 120 D CA 0.120 54.053 54.000 -0.112 0.000 0.855 120 D CB 0.339 41.047 40.800 -0.154 0.000 1.180 120 D HN 0.507 nan 8.370 nan 0.000 0.484 121 F N 3.009 122.671 119.950 -0.479 0.000 2.269 121 F HA -0.047 4.520 4.527 0.066 0.000 0.301 121 F C 1.638 177.060 175.800 -0.630 0.000 1.082 121 F CA 0.686 58.163 58.000 -0.871 0.000 1.360 121 F CB -0.420 37.677 39.000 -1.504 0.000 1.041 121 F HN 0.167 nan 8.300 nan 0.000 0.512 122 K N 1.109 120.791 120.400 -1.196 0.000 2.211 122 K HA 0.023 4.382 4.320 0.065 0.000 0.203 122 K C 2.141 178.506 176.600 -0.392 0.000 1.050 122 K CA 1.178 56.953 56.287 -0.852 0.000 0.945 122 K CB -0.610 31.438 32.500 -0.753 0.000 0.732 122 K HN 0.425 nan 8.250 nan 0.000 0.451 123 V N 0.326 120.063 119.914 -0.294 0.000 2.795 123 V HA -0.056 4.103 4.120 0.065 0.000 0.243 123 V C 2.061 178.111 176.094 -0.072 0.000 1.069 123 V CA 0.444 62.658 62.300 -0.144 0.000 1.089 123 V CB -0.251 31.508 31.823 -0.107 0.000 0.756 123 V HN 0.065 nan 8.190 nan 0.000 0.471 124 L N -0.492 120.688 121.223 -0.072 0.000 2.023 124 L HA -0.047 4.332 4.340 0.065 0.000 0.205 124 L C 2.452 179.398 176.870 0.126 0.000 1.073 124 L CA 2.136 56.981 54.840 0.009 0.000 0.745 124 L CB -0.852 41.204 42.059 -0.004 0.000 0.900 124 L HN 0.273 nan 8.230 nan 0.000 0.435 125 Y N 0.401 120.655 120.300 -0.076 0.000 2.151 125 Y HA -0.157 4.434 4.550 0.067 0.000 0.284 125 Y C -0.154 175.735 175.900 -0.018 0.000 1.166 125 Y CA 1.168 59.245 58.100 -0.037 0.000 1.163 125 Y CB -2.595 35.883 38.460 0.029 0.000 0.974 125 Y HN 0.311 nan 8.280 nan 0.000 0.511 126 P HA -0.124 nan 4.420 nan 0.000 0.219 126 P C 1.562 178.921 177.300 0.099 0.000 1.146 126 P CA 2.456 65.614 63.100 0.096 0.000 0.808 126 P CB -0.225 31.500 31.700 0.041 0.000 0.779 127 T N -4.442 110.165 114.554 0.089 0.000 3.081 127 T HA 0.118 4.506 4.350 0.065 0.000 0.250 127 T C 0.651 175.425 174.700 0.123 0.000 1.100 127 T CA -0.028 62.134 62.100 0.103 0.000 1.038 127 T CB -0.797 68.140 68.868 0.115 0.000 0.962 127 T HN -0.078 nan 8.240 nan 0.000 0.516 128 L N 3.583 124.857 121.223 0.084 0.000 2.410 128 L HA 0.323 4.701 4.340 0.065 0.000 0.273 128 L C 1.206 178.146 176.870 0.115 0.000 1.152 128 L CA -0.640 54.250 54.840 0.084 0.000 0.855 128 L CB 0.574 42.631 42.059 -0.003 0.000 1.129 128 L HN 0.336 nan 8.230 nan 0.000 0.463 129 T N -2.557 112.084 114.554 0.145 0.000 2.824 129 T HA 0.031 4.420 4.350 0.065 0.000 0.277 129 T C 0.933 175.686 174.700 0.088 0.000 0.975 129 T CA -0.680 61.504 62.100 0.140 0.000 0.966 129 T CB 1.433 70.393 68.868 0.152 0.000 1.054 129 T HN 0.689 nan 8.240 nan 0.000 0.533 130 D N -0.468 119.977 120.400 0.075 0.000 2.116 130 D HA -0.243 4.435 4.640 0.065 0.000 0.193 130 D C 1.497 177.824 176.300 0.045 0.000 0.998 130 D CA 1.690 55.711 54.000 0.034 0.000 0.836 130 D CB -0.292 40.534 40.800 0.044 0.000 0.951 130 D HN 0.684 nan 8.370 nan 0.000 0.449 131 Y N 1.527 121.810 120.300 -0.028 0.000 2.242 131 Y HA -0.133 4.456 4.550 0.065 0.000 0.291 131 Y C 1.963 177.857 175.900 -0.010 0.000 1.137 131 Y CA 1.779 59.845 58.100 -0.056 0.000 1.181 131 Y CB -0.293 38.128 38.460 -0.065 0.000 0.989 131 Y HN -0.077 nan 8.280 nan 0.000 0.527 132 D N 0.343 120.756 120.400 0.021 0.000 2.123 132 D HA -0.230 4.449 4.640 0.065 0.000 0.196 132 D C 2.310 178.638 176.300 0.046 0.000 0.992 132 D CA 1.979 55.998 54.000 0.031 0.000 0.833 132 D CB -0.364 40.569 40.800 0.222 0.000 0.954 132 D HN 0.443 nan 8.370 nan 0.000 0.455 133 I N 0.824 121.419 120.570 0.041 0.000 2.226 133 I HA -0.249 3.960 4.170 0.065 0.000 0.245 133 I C 2.528 178.708 176.117 0.105 0.000 1.100 133 I CA 1.019 62.370 61.300 0.086 0.000 1.374 133 I CB -0.177 37.860 38.000 0.062 0.000 1.057 133 I HN -0.058 nan 8.210 nan 0.000 0.413 134 R N -0.099 120.345 120.500 -0.094 0.000 2.083 134 R HA -0.235 4.144 4.340 0.065 0.000 0.237 134 R C 2.420 178.660 176.300 -0.100 0.000 1.137 134 R CA 1.950 57.906 56.100 -0.242 0.000 0.951 134 R CB -0.839 29.033 30.300 -0.713 0.000 0.851 134 R HN 0.338 nan 8.270 nan 0.000 0.434 135 Y N 0.787 120.791 120.300 -0.494 0.000 2.070 135 Y HA -0.312 4.279 4.550 0.069 0.000 0.280 135 Y C 1.994 177.742 175.900 -0.253 0.000 1.148 135 Y CA 1.534 59.344 58.100 -0.483 0.000 1.125 135 Y CB -0.523 37.496 38.460 -0.734 0.000 0.975 135 Y HN -0.031 nan 8.280 nan 0.000 0.492 136 Y N -0.271 119.954 120.300 -0.124 0.000 2.242 136 Y HA -0.232 4.357 4.550 0.064 0.000 0.291 136 Y C 2.522 178.322 175.900 -0.168 0.000 1.137 136 Y CA 1.117 59.112 58.100 -0.175 0.000 1.181 136 Y CB -0.601 37.841 38.460 -0.029 0.000 0.989 136 Y HN 0.164 nan 8.280 nan 0.000 0.527 137 I N -1.252 119.377 120.570 0.097 0.000 2.286 137 I HA -0.331 3.878 4.170 0.065 0.000 0.248 137 I C 2.183 178.208 176.117 -0.152 0.000 1.115 137 I CA 1.488 62.834 61.300 0.076 0.000 1.392 137 I CB -1.310 36.869 38.000 0.297 0.000 1.065 137 I HN 0.245 nan 8.210 nan 0.000 0.418 138 Y N 2.359 122.405 120.300 -0.423 0.000 2.181 138 Y HA -0.229 4.343 4.550 0.037 0.000 0.288 138 Y C 2.557 178.159 175.900 -0.496 0.000 1.146 138 Y CA 1.682 59.339 58.100 -0.738 0.000 1.164 138 Y CB -0.032 38.003 38.460 -0.708 0.000 0.982 138 Y HN 0.151 nan 8.280 nan 0.000 0.515 139 E N -0.102 119.859 120.200 -0.399 0.000 2.110 139 E HA -0.203 4.186 4.350 0.065 0.000 0.193 139 E C 2.197 178.626 176.600 -0.285 0.000 0.988 139 E CA 1.168 57.350 56.400 -0.362 0.000 0.804 139 E CB -0.704 28.801 29.700 -0.325 0.000 0.745 139 E HN 0.462 nan 8.360 nan 0.000 0.458 140 L N 0.840 121.928 121.223 -0.225 0.000 2.083 140 L HA -0.110 4.268 4.340 0.065 0.000 0.209 140 L C 2.220 178.951 176.870 -0.233 0.000 1.083 140 L CA 1.326 56.055 54.840 -0.184 0.000 0.752 140 L CB -0.551 41.428 42.059 -0.134 0.000 0.899 140 L HN 0.056 nan 8.230 nan 0.000 0.433 141 L N -0.793 120.239 121.223 -0.318 0.000 2.131 141 L HA -0.226 4.153 4.340 0.065 0.000 0.210 141 L C 2.562 179.227 176.870 -0.342 0.000 1.092 141 L CA 1.253 55.894 54.840 -0.332 0.000 0.759 141 L CB -0.541 41.249 42.059 -0.448 0.000 0.903 141 L HN 0.259 nan 8.230 nan 0.000 0.435 142 K N 0.009 120.155 120.400 -0.422 0.000 2.063 142 K HA -0.188 4.171 4.320 0.065 0.000 0.208 142 K C 2.236 178.735 176.600 -0.168 0.000 1.048 142 K CA 1.496 57.589 56.287 -0.324 0.000 0.928 142 K CB -0.273 32.025 32.500 -0.337 0.000 0.713 142 K HN 0.308 nan 8.250 nan 0.000 0.442 143 A N 1.348 124.081 122.820 -0.145 0.000 1.898 143 A HA -0.115 4.244 4.320 0.065 0.000 0.216 143 A C 2.134 179.703 177.584 -0.024 0.000 1.181 143 A CA 1.178 53.196 52.037 -0.032 0.000 0.620 143 A CB -0.574 18.425 19.000 -0.002 0.000 0.819 143 A HN 0.141 nan 8.150 nan 0.000 0.442 144 L N -0.671 120.454 121.223 -0.163 0.000 2.027 144 L HA -0.188 4.191 4.340 0.065 0.000 0.206 144 L C 2.448 178.997 176.870 -0.535 0.000 1.074 144 L CA 1.847 56.463 54.840 -0.374 0.000 0.745 144 L CB -0.618 41.232 42.059 -0.348 0.000 0.898 144 L HN 0.481 nan 8.230 nan 0.000 0.433 145 D N -0.837 119.402 120.400 -0.269 0.000 2.144 145 D HA -0.278 4.401 4.640 0.065 0.000 0.199 145 D C 2.070 178.268 176.300 -0.170 0.000 0.984 145 D CA 1.178 55.092 54.000 -0.142 0.000 0.834 145 D CB -0.051 40.718 40.800 -0.050 0.000 0.955 145 D HN 0.279 nan 8.370 nan 0.000 0.465 146 Y N 0.839 121.009 120.300 -0.216 0.000 2.114 146 Y HA -0.240 4.345 4.550 0.059 0.000 0.284 146 Y C 2.681 178.459 175.900 -0.204 0.000 1.143 146 Y CA 2.069 60.052 58.100 -0.195 0.000 1.135 146 Y CB -0.831 37.541 38.460 -0.148 0.000 0.980 146 Y HN 0.375 nan 8.280 nan 0.000 0.499 147 C N -0.358 118.862 119.300 -0.132 0.000 2.425 147 C HA -0.164 4.335 4.460 0.065 0.000 0.277 147 C C 2.428 177.337 174.990 -0.135 0.000 1.280 147 C CA 1.483 60.430 59.018 -0.118 0.000 1.744 147 C CB -1.858 25.997 27.740 0.191 0.000 1.989 147 C HN 0.646 nan 8.230 nan 0.000 0.491 148 H N 2.048 120.960 119.070 -0.264 0.000 2.353 148 H HA -0.105 4.486 4.556 0.057 0.000 0.300 148 H C 2.677 177.412 175.328 -0.989 0.000 1.090 148 H CA 1.629 57.328 56.048 -0.582 0.000 1.327 148 H CB -0.058 29.398 29.762 -0.511 0.000 1.383 148 H HN 0.735 nan 8.280 nan 0.000 0.508 149 S N 0.660 115.704 115.700 -1.094 0.000 2.469 149 S HA -0.118 4.391 4.470 0.065 0.000 0.238 149 S C 1.532 175.650 174.600 -0.804 0.000 0.998 149 S CA 0.771 57.992 58.200 -1.631 0.000 0.957 149 S CB 0.102 62.626 63.200 -1.127 0.000 0.764 149 S HN 0.335 nan 8.310 nan 0.000 0.514 150 Q N 0.695 120.159 119.800 -0.559 0.000 2.204 150 Q HA 0.330 4.708 4.340 0.065 0.000 0.209 150 Q C 1.108 177.143 176.000 0.059 0.000 0.861 150 Q CA 0.434 56.077 55.803 -0.267 0.000 0.971 150 Q CB 0.014 28.569 28.738 -0.305 0.000 1.095 150 Q HN 0.741 nan 8.270 nan 0.000 0.486 151 G N 1.409 110.243 108.800 0.057 0.000 2.198 151 G HA2 -0.269 3.730 3.960 0.065 0.000 0.260 151 G HA3 -0.269 3.730 3.960 0.065 0.000 0.260 151 G C 0.040 175.181 174.900 0.402 0.000 1.025 151 G CA 0.186 45.507 45.100 0.369 0.000 0.769 151 G HN 0.367 nan 8.290 nan 0.000 0.507 152 I N -0.288 120.470 120.570 0.313 0.000 2.545 152 I HA 0.551 4.760 4.170 0.065 0.000 0.292 152 I C 0.406 176.766 176.117 0.405 0.000 1.040 152 I CA -1.000 60.406 61.300 0.177 0.000 1.068 152 I CB 1.909 39.879 38.000 -0.050 0.000 1.251 152 I HN -0.007 nan 8.210 nan 0.000 0.424 153 M N 4.478 124.228 119.600 0.251 0.000 2.205 153 M HA 0.295 4.813 4.480 0.065 0.000 0.344 153 M C 0.972 177.396 176.300 0.207 0.000 1.085 153 M CA -0.611 54.850 55.300 0.268 0.000 1.001 153 M CB 1.749 34.369 32.600 0.033 0.000 1.626 153 M HN 0.607 nan 8.290 nan 0.000 0.442 154 H N 4.255 123.408 119.070 0.138 0.000 2.326 154 H HA 0.031 4.626 4.556 0.065 0.000 0.301 154 H C 0.518 175.757 175.328 -0.149 0.000 1.081 154 H CA 2.091 58.068 56.048 -0.119 0.000 1.334 154 H CB 0.509 30.045 29.762 -0.377 0.000 1.385 154 H HN 0.751 nan 8.280 nan 0.000 0.504 155 R N -0.274 120.274 120.500 0.079 0.000 3.994 155 R HA -0.189 4.190 4.340 0.065 0.000 0.403 155 R C -0.569 175.729 176.300 -0.003 0.000 1.126 155 R CA 1.110 57.211 56.100 0.001 0.000 1.143 155 R CB -1.671 28.601 30.300 -0.046 0.000 1.695 155 R HN 0.356 nan 8.270 nan 0.000 0.555 156 D N 0.007 120.496 120.400 0.149 0.000 3.216 156 D HA 0.152 4.831 4.640 0.065 0.000 0.348 156 D C -0.779 175.483 176.300 -0.063 0.000 1.407 156 D CA -0.153 53.859 54.000 0.021 0.000 0.744 156 D CB 0.756 41.499 40.800 -0.095 0.000 1.264 156 D HN -0.021 nan 8.370 nan 0.000 0.543 157 V N 2.444 122.249 119.914 -0.182 0.000 2.508 157 V HA 0.408 4.567 4.120 0.065 0.000 0.281 157 V C 0.388 176.189 176.094 -0.489 0.000 1.041 157 V CA 0.389 62.434 62.300 -0.425 0.000 1.016 157 V CB 0.788 32.419 31.823 -0.320 0.000 0.984 157 V HN 0.361 nan 8.190 nan 0.000 0.478 158 K N 3.618 123.651 120.400 -0.611 0.000 2.685 158 K HA 0.407 4.766 4.320 0.065 0.000 0.290 158 K C -3.001 173.259 176.600 -0.565 0.000 1.018 158 K CA -1.452 54.261 56.287 -0.956 0.000 0.860 158 K CB 1.160 32.836 32.500 -1.375 0.000 1.498 158 K HN 0.090 nan 8.250 nan 0.000 0.390 159 P HA -0.204 nan 4.420 nan 0.000 0.216 159 P C 0.564 177.504 177.300 -0.600 0.000 1.150 159 P CA 1.419 64.115 63.100 -0.674 0.000 0.843 159 P CB -0.175 30.611 31.700 -1.523 0.000 0.787 160 H N -1.813 116.854 119.070 -0.672 0.000 2.489 160 H HA -0.012 4.582 4.556 0.064 0.000 0.295 160 H C 0.609 175.781 175.328 -0.259 0.000 1.082 160 H CA 0.712 56.559 56.048 -0.336 0.000 1.295 160 H CB -0.463 29.176 29.762 -0.205 0.000 1.380 160 H HN 0.202 nan 8.280 nan 0.000 0.548 161 N N 0.778 119.370 118.700 -0.180 0.000 2.273 161 N HA 0.105 4.884 4.740 0.065 0.000 0.231 161 N C -0.710 174.660 175.510 -0.233 0.000 1.134 161 N CA 0.110 53.036 53.050 -0.206 0.000 0.856 161 N CB 1.477 39.818 38.487 -0.244 0.000 1.068 161 N HN -0.009 nan 8.380 nan 0.000 0.510 162 V N 2.194 121.983 119.914 -0.209 0.000 2.349 162 V HA 0.353 4.512 4.120 0.065 0.000 0.284 162 V C -0.158 175.857 176.094 -0.131 0.000 1.014 162 V CA -0.585 61.612 62.300 -0.172 0.000 0.826 162 V CB 1.561 33.289 31.823 -0.158 0.000 1.009 162 V HN 0.061 nan 8.190 nan 0.000 0.431 163 M N 5.967 125.497 119.600 -0.117 0.000 2.180 163 M HA 0.550 5.069 4.480 0.065 0.000 0.358 163 M C -0.549 175.697 176.300 -0.090 0.000 1.233 163 M CA -0.003 55.232 55.300 -0.107 0.000 1.114 163 M CB 1.029 33.556 32.600 -0.120 0.000 1.594 163 M HN 0.394 nan 8.290 nan 0.000 0.467 164 I N 2.202 122.715 120.570 -0.095 0.000 2.478 164 I HA 0.199 4.408 4.170 0.065 0.000 0.287 164 I C -0.331 175.772 176.117 -0.023 0.000 1.042 164 I CA -0.659 60.582 61.300 -0.098 0.000 1.067 164 I CB 2.274 40.088 38.000 -0.309 0.000 1.233 164 I HN 0.501 nan 8.210 nan 0.000 0.431 165 D N 5.532 125.968 120.400 0.060 0.000 2.456 165 D HA 0.086 4.764 4.640 0.065 0.000 0.219 165 D C 0.980 177.409 176.300 0.215 0.000 1.126 165 D CA 0.162 54.224 54.000 0.103 0.000 0.890 165 D CB 0.564 41.418 40.800 0.091 0.000 1.025 165 D HN 0.590 nan 8.370 nan 0.000 0.511 166 H N 2.357 121.478 119.070 0.086 0.000 2.421 166 H HA -0.153 4.442 4.556 0.064 0.000 0.298 166 H C 1.258 176.675 175.328 0.149 0.000 1.087 166 H CA 0.996 57.139 56.048 0.158 0.000 1.330 166 H CB 0.760 30.588 29.762 0.110 0.000 1.388 166 H HN 0.354 nan 8.280 nan 0.000 0.526 167 E N 1.068 121.330 120.200 0.104 0.000 2.051 167 E HA -0.114 4.275 4.350 0.065 0.000 0.192 167 E C 2.056 178.673 176.600 0.028 0.000 0.991 167 E CA 1.123 57.529 56.400 0.009 0.000 0.799 167 E CB -0.291 29.433 29.700 0.039 0.000 0.748 167 E HN 0.536 nan 8.360 nan 0.000 0.449 168 L N -0.167 121.108 121.223 0.087 0.000 2.567 168 L HA 0.261 4.639 4.340 0.065 0.000 0.225 168 L C 0.319 177.265 176.870 0.126 0.000 1.119 168 L CA 0.137 55.029 54.840 0.087 0.000 0.871 168 L CB -0.143 41.974 42.059 0.097 0.000 1.036 168 L HN 0.080 nan 8.230 nan 0.000 0.459 169 R N 0.931 121.559 120.500 0.213 0.000 3.336 169 R HA -0.180 4.199 4.340 0.065 0.000 0.260 169 R C 0.130 176.689 176.300 0.431 0.000 1.032 169 R CA 0.611 56.920 56.100 0.348 0.000 0.693 169 R CB -1.562 28.737 30.300 -0.001 0.000 1.134 169 R HN 0.294 nan 8.270 nan 0.000 0.433 170 K N 1.283 121.897 120.400 0.357 0.000 2.221 170 K HA 0.548 4.907 4.320 0.065 0.000 0.258 170 K C -0.896 175.841 176.600 0.228 0.000 0.944 170 K CA -0.674 55.762 56.287 0.248 0.000 0.823 170 K CB 1.238 33.824 32.500 0.142 0.000 1.113 170 K HN 0.170 nan 8.250 nan 0.000 0.431 171 L N 3.743 125.067 121.223 0.168 0.000 2.381 171 L HA 0.615 4.994 4.340 0.065 0.000 0.268 171 L C -1.315 175.564 176.870 0.016 0.000 0.997 171 L CA -0.692 54.200 54.840 0.086 0.000 0.818 171 L CB 1.525 43.655 42.059 0.118 0.000 1.310 171 L HN 0.648 nan 8.230 nan 0.000 0.416 172 R N 4.307 124.795 120.500 -0.019 0.000 2.574 172 R HA 0.459 4.838 4.340 0.065 0.000 0.288 172 R C -1.549 174.730 176.300 -0.036 0.000 1.004 172 R CA -0.861 55.225 56.100 -0.022 0.000 0.895 172 R CB 2.023 32.303 30.300 -0.035 0.000 1.191 172 R HN 0.521 nan 8.270 nan 0.000 0.444 173 L N 5.276 126.510 121.223 0.018 0.000 2.260 173 L HA 0.466 4.845 4.340 0.065 0.000 0.289 173 L C 0.011 176.945 176.870 0.107 0.000 1.057 173 L CA -0.176 54.654 54.840 -0.016 0.000 0.811 173 L CB 0.176 42.245 42.059 0.018 0.000 1.184 173 L HN 0.679 nan 8.230 nan 0.000 0.429 174 I N 0.600 121.124 120.570 -0.078 0.000 3.573 174 I HA 0.605 4.814 4.170 0.065 0.000 0.285 174 I C -0.308 175.664 176.117 -0.240 0.000 1.203 174 I CA -0.927 60.324 61.300 -0.081 0.000 1.033 174 I CB 0.973 38.866 38.000 -0.178 0.000 1.348 174 I HN 0.547 nan 8.210 nan 0.000 0.525 175 D N 1.151 121.447 120.400 -0.173 0.000 3.400 175 D HA -0.216 4.463 4.640 0.065 0.000 0.226 175 D C -0.841 175.200 176.300 -0.432 0.000 1.152 175 D CA 0.784 54.672 54.000 -0.187 0.000 1.008 175 D CB -0.414 40.288 40.800 -0.164 0.000 0.866 175 D HN 0.654 nan 8.370 nan 0.000 0.402 176 W N 1.213 122.393 121.300 -0.199 0.000 3.305 176 W HA 0.416 5.112 4.660 0.059 0.000 0.392 176 W C 2.175 178.534 176.519 -0.268 0.000 1.121 176 W CA 0.082 57.236 57.345 -0.319 0.000 1.909 176 W CB 0.137 29.482 29.460 -0.191 0.000 1.065 176 W HN 0.445 nan 8.180 nan 0.000 0.714 177 G N 0.107 108.838 108.800 -0.116 0.000 2.498 177 G HA2 -0.159 3.840 3.960 0.065 0.000 0.219 177 G HA3 -0.159 3.840 3.960 0.065 0.000 0.219 177 G C 1.194 175.970 174.900 -0.207 0.000 1.119 177 G CA 0.613 45.634 45.100 -0.131 0.000 0.766 177 G HN 0.311 nan 8.290 nan 0.000 0.552 178 L N 0.069 121.132 121.223 -0.267 0.000 2.766 178 L HA 0.390 4.769 4.340 0.065 0.000 0.242 178 L C 1.566 178.320 176.870 -0.193 0.000 1.136 178 L CA -0.439 54.263 54.840 -0.231 0.000 0.933 178 L CB 0.257 42.171 42.059 -0.242 0.000 1.241 178 L HN 0.189 nan 8.230 nan 0.000 0.522 179 A N 0.596 123.284 122.820 -0.220 0.000 2.466 179 A HA 0.338 4.697 4.320 0.065 0.000 0.238 179 A C 0.155 177.673 177.584 -0.111 0.000 1.074 179 A CA 0.422 52.376 52.037 -0.140 0.000 0.774 179 A CB 0.494 19.507 19.000 0.023 0.000 1.015 179 A HN 0.188 nan 8.150 nan 0.000 0.498 180 E N -0.482 119.658 120.200 -0.100 0.000 2.433 180 E HA 0.454 4.843 4.350 0.065 0.000 0.278 180 E C -1.622 174.925 176.600 -0.089 0.000 0.976 180 E CA -0.419 55.951 56.400 -0.049 0.000 0.793 180 E CB 1.438 31.174 29.700 0.061 0.000 1.311 180 E HN 0.456 nan 8.360 nan 0.000 0.460 181 F N 1.234 121.270 119.950 0.143 0.000 2.412 181 F HA 0.177 4.744 4.527 0.065 0.000 0.348 181 F C 0.416 176.187 175.800 -0.048 0.000 1.102 181 F CA -0.370 57.680 58.000 0.083 0.000 1.196 181 F CB 0.389 39.472 39.000 0.138 0.000 1.144 181 F HN 0.294 nan 8.300 nan 0.000 0.541 182 Y N 3.229 123.481 120.300 -0.080 0.000 2.336 182 Y HA 0.350 4.943 4.550 0.071 0.000 0.335 182 Y C -0.897 174.811 175.900 -0.319 0.000 1.046 182 Y CA -0.784 57.197 58.100 -0.198 0.000 1.198 182 Y CB 0.047 38.240 38.460 -0.446 0.000 1.182 182 Y HN 0.542 nan 8.280 nan 0.000 0.502 183 H N 6.491 125.132 119.070 -0.714 0.000 2.658 183 H HA 0.343 4.940 4.556 0.067 0.000 0.337 183 H C -2.533 172.276 175.328 -0.865 0.000 1.009 183 H CA -2.251 53.403 56.048 -0.657 0.000 1.231 183 H CB 1.315 30.818 29.762 -0.431 0.000 1.508 183 H HN 0.547 nan 8.280 nan 0.000 0.517 184 P HA -0.045 nan 4.420 nan 0.000 0.260 184 P C 1.026 178.226 177.300 -0.165 0.000 1.172 184 P CA 1.540 64.475 63.100 -0.275 0.000 0.760 184 P CB 0.504 32.172 31.700 -0.055 0.000 0.773 185 G N 2.092 110.845 108.800 -0.078 0.000 2.234 185 G HA2 -0.313 3.686 3.960 0.065 0.000 0.260 185 G HA3 -0.313 3.686 3.960 0.065 0.000 0.260 185 G C 0.352 175.164 174.900 -0.146 0.000 0.987 185 G CA 0.186 45.245 45.100 -0.069 0.000 0.625 185 G HN 0.685 nan 8.290 nan 0.000 0.532 186 K N 1.226 121.479 120.400 -0.245 0.000 2.401 186 K HA 0.313 4.671 4.320 0.065 0.000 0.278 186 K C -0.180 176.108 176.600 -0.520 0.000 1.018 186 K CA -0.068 55.959 56.287 -0.434 0.000 0.981 186 K CB 0.277 32.392 32.500 -0.642 0.000 0.933 186 K HN 0.143 nan 8.250 nan 0.000 0.477 187 E N 3.721 123.639 120.200 -0.470 0.000 2.146 187 E HA 0.126 4.515 4.350 0.065 0.000 0.282 187 E C -0.969 175.348 176.600 -0.472 0.000 0.989 187 E CA -0.219 55.978 56.400 -0.338 0.000 0.799 187 E CB 0.711 30.304 29.700 -0.179 0.000 1.088 187 E HN 0.403 nan 8.360 nan 0.000 0.397 188 Y N 0.983 121.127 120.300 -0.260 0.000 2.534 188 Y HA 0.177 4.766 4.550 0.066 0.000 0.329 188 Y C 0.950 176.843 175.900 -0.013 0.000 1.154 188 Y CA -1.030 56.949 58.100 -0.202 0.000 1.192 188 Y CB 0.898 39.073 38.460 -0.475 0.000 1.275 188 Y HN 0.375 nan 8.280 nan 0.000 0.491 189 N N -0.046 118.800 118.700 0.245 0.000 2.513 189 N HA 0.090 4.869 4.740 0.065 0.000 0.268 189 N C 0.493 176.166 175.510 0.273 0.000 1.180 189 N CA -0.081 53.085 53.050 0.194 0.000 0.948 189 N CB 1.219 39.790 38.487 0.140 0.000 1.083 189 N HN 0.532 nan 8.380 nan 0.000 0.455 190 V N 1.192 121.216 119.914 0.182 0.000 3.541 190 V HA 0.221 4.380 4.120 0.065 0.000 0.267 190 V C 0.834 176.948 176.094 0.033 0.000 1.213 190 V CA 0.694 63.066 62.300 0.120 0.000 1.149 190 V CB -0.560 31.304 31.823 0.068 0.000 0.822 190 V HN 0.524 nan 8.190 nan 0.000 0.462 191 R N 1.811 122.338 120.500 0.046 0.000 4.496 191 R HA 0.450 4.829 4.340 0.065 0.000 0.211 191 R C -0.305 175.999 176.300 0.007 0.000 1.738 191 R CA 0.097 56.206 56.100 0.015 0.000 1.528 191 R CB 0.421 30.735 30.300 0.023 0.000 1.414 191 R HN 0.652 nan 8.270 nan 0.000 0.812 192 V N -2.805 117.098 119.914 -0.018 0.000 3.155 192 V HA 0.950 5.109 4.120 0.065 0.000 0.313 192 V C 0.202 176.260 176.094 -0.059 0.000 1.162 192 V CA -0.807 61.469 62.300 -0.039 0.000 1.048 192 V CB 1.581 33.391 31.823 -0.022 0.000 1.092 192 V HN 0.564 nan 8.190 nan 0.000 0.447 193 A N 0.941 123.724 122.820 -0.062 0.000 6.560 193 A HA 0.022 4.381 4.320 0.065 0.000 0.337 193 A C 0.217 177.791 177.584 -0.016 0.000 1.915 193 A CA 0.494 52.512 52.037 -0.031 0.000 0.634 193 A CB -2.299 16.706 19.000 0.009 0.000 1.742 193 A HN 2.112 nan 8.150 nan 0.000 0.412 194 S N 0.061 115.786 115.700 0.041 0.000 2.585 194 S HA 0.494 5.003 4.470 0.065 0.000 0.277 194 S C 1.440 176.053 174.600 0.021 0.000 1.241 194 S CA 0.046 58.260 58.200 0.024 0.000 1.041 194 S CB 1.565 64.807 63.200 0.070 0.000 0.987 194 S HN 0.896 nan 8.310 nan 0.000 0.512 195 R N 0.956 121.353 120.500 -0.171 0.000 2.159 195 R HA -0.239 4.139 4.340 0.065 0.000 0.249 195 R C 1.016 177.230 176.300 -0.144 0.000 1.136 195 R CA 2.163 58.122 56.100 -0.235 0.000 0.951 195 R CB -0.538 29.510 30.300 -0.421 0.000 0.876 195 R HN 0.765 nan 8.270 nan 0.000 0.440 196 Y N -1.125 119.198 120.300 0.038 0.000 2.497 196 Y HA -0.091 4.497 4.550 0.063 0.000 0.292 196 Y C 1.342 176.995 175.900 -0.411 0.000 1.137 196 Y CA 0.650 58.641 58.100 -0.182 0.000 1.285 196 Y CB -0.165 38.087 38.460 -0.346 0.000 0.991 196 Y HN 0.075 nan 8.280 nan 0.000 0.556 197 F N -0.424 119.692 119.950 0.276 0.000 2.661 197 F HA 0.252 4.816 4.527 0.062 0.000 0.306 197 F C 0.645 176.608 175.800 0.273 0.000 1.094 197 F CA -0.859 57.306 58.000 0.277 0.000 1.254 197 F CB 0.005 39.091 39.000 0.143 0.000 1.040 197 F HN -0.329 nan 8.300 nan 0.000 0.562 198 K N 1.241 121.786 120.400 0.243 0.000 2.368 198 K HA 0.345 4.704 4.320 0.065 0.000 0.282 198 K C 0.787 177.320 176.600 -0.113 0.000 1.035 198 K CA -0.193 56.126 56.287 0.053 0.000 0.973 198 K CB 0.693 33.168 32.500 -0.042 0.000 0.957 198 K HN 0.220 nan 8.250 nan 0.000 0.474 199 G N 3.038 111.627 108.800 -0.351 0.000 2.537 199 G HA2 0.118 4.117 3.960 0.065 0.000 0.273 199 G HA3 0.118 4.117 3.960 0.065 0.000 0.273 199 G C -1.799 172.623 174.900 -0.797 0.000 1.189 199 G CA -1.397 43.095 45.100 -1.012 0.000 0.881 199 G HN 0.344 nan 8.290 nan 0.000 0.535 200 P HA -0.157 nan 4.420 nan 0.000 0.216 200 P C 1.900 179.069 177.300 -0.218 0.000 1.150 200 P CA 1.555 64.353 63.100 -0.502 0.000 0.843 200 P CB 0.205 31.585 31.700 -0.533 0.000 0.787 201 E N 0.232 120.290 120.200 -0.236 0.000 2.118 201 E HA -0.171 4.218 4.350 0.065 0.000 0.195 201 E C 1.866 178.378 176.600 -0.147 0.000 0.992 201 E CA 1.297 57.611 56.400 -0.142 0.000 0.804 201 E CB -1.350 28.189 29.700 -0.269 0.000 0.741 201 E HN 0.305 nan 8.360 nan 0.000 0.458 202 L N 0.248 121.331 121.223 -0.233 0.000 2.240 202 L HA 0.009 4.388 4.340 0.065 0.000 0.211 202 L C 2.588 179.399 176.870 -0.098 0.000 1.106 202 L CA 0.505 55.241 54.840 -0.174 0.000 0.793 202 L CB -0.294 41.625 42.059 -0.234 0.000 0.927 202 L HN 0.056 nan 8.230 nan 0.000 0.446 203 L N -0.460 120.696 121.223 -0.111 0.000 2.446 203 L HA -0.003 4.375 4.340 0.065 0.000 0.219 203 L C 1.854 178.713 176.870 -0.019 0.000 1.116 203 L CA 0.235 55.040 54.840 -0.059 0.000 0.844 203 L CB -0.021 41.985 42.059 -0.088 0.000 0.970 203 L HN 0.195 nan 8.230 nan 0.000 0.457 204 V N -5.661 114.241 119.914 -0.019 0.000 3.427 204 V HA 0.260 4.418 4.120 0.065 0.000 0.305 204 V C 0.491 176.577 176.094 -0.013 0.000 1.412 204 V CA -0.082 62.213 62.300 -0.008 0.000 1.086 204 V CB 0.215 32.046 31.823 0.014 0.000 0.964 204 V HN 0.357 nan 8.190 nan 0.000 0.439 205 D N 0.262 120.659 120.400 -0.006 0.000 2.873 205 D HA -0.200 4.479 4.640 0.065 0.000 0.228 205 D C -0.184 176.119 176.300 0.006 0.000 1.122 205 D CA 0.928 54.934 54.000 0.009 0.000 0.758 205 D CB -1.275 39.532 40.800 0.012 0.000 1.094 205 D HN 0.668 nan 8.370 nan 0.000 0.434 206 L N 1.309 122.526 121.223 -0.011 0.000 2.334 206 L HA 0.199 4.577 4.340 0.065 0.000 0.286 206 L C 1.630 178.538 176.870 0.064 0.000 1.108 206 L CA -0.204 54.616 54.840 -0.032 0.000 0.875 206 L CB 0.415 42.388 42.059 -0.144 0.000 1.246 206 L HN 0.037 nan 8.230 nan 0.000 0.439 207 Q N 1.318 121.158 119.800 0.068 0.000 2.389 207 Q HA -0.046 4.333 4.340 0.065 0.000 0.204 207 Q C -0.039 175.953 176.000 -0.014 0.000 0.944 207 Q CA 0.569 56.432 55.803 0.099 0.000 0.908 207 Q CB 0.248 29.008 28.738 0.038 0.000 1.002 207 Q HN 0.743 nan 8.270 nan 0.000 0.493 208 D N 0.374 120.770 120.400 -0.007 0.000 3.057 208 D HA -0.009 4.670 4.640 0.065 0.000 0.246 208 D C -0.118 176.201 176.300 0.032 0.000 1.238 208 D CA -0.400 53.598 54.000 -0.004 0.000 0.949 208 D CB -0.706 40.110 40.800 0.028 0.000 1.086 208 D HN 0.155 nan 8.370 nan 0.000 0.487 209 Y N -0.013 120.309 120.300 0.037 0.000 2.344 209 Y HA 0.538 5.125 4.550 0.062 0.000 0.330 209 Y C 0.214 176.077 175.900 -0.063 0.000 1.330 209 Y CA -1.027 56.987 58.100 -0.144 0.000 1.479 209 Y CB 0.400 38.717 38.460 -0.237 0.000 1.428 209 Y HN 0.107 nan 8.280 nan 0.000 0.544 210 D N -2.794 117.651 120.400 0.075 0.000 3.158 210 D HA 0.182 4.860 4.640 0.065 0.000 0.314 210 D C 0.225 176.340 176.300 -0.308 0.000 1.308 210 D CA -0.737 53.064 54.000 -0.331 0.000 1.001 210 D CB 0.001 40.410 40.800 -0.651 0.000 1.389 210 D HN 0.370 nan 8.370 nan 0.000 0.595 211 Y N 0.309 120.380 120.300 -0.382 0.000 2.241 211 Y HA -0.149 4.444 4.550 0.072 0.000 0.286 211 Y C 2.646 178.349 175.900 -0.328 0.000 1.166 211 Y CA 1.541 59.309 58.100 -0.552 0.000 1.203 211 Y CB -1.089 36.781 38.460 -0.983 0.000 0.977 211 Y HN 0.413 nan 8.280 nan 0.000 0.529 212 S N 0.004 115.701 115.700 -0.005 0.000 2.440 212 S HA -0.208 4.300 4.470 0.065 0.000 0.238 212 S C 1.942 176.604 174.600 0.103 0.000 1.010 212 S CA 1.123 59.375 58.200 0.088 0.000 0.972 212 S CB -0.860 62.433 63.200 0.155 0.000 0.774 212 S HN 0.439 nan 8.310 nan 0.000 0.501 213 L N 2.546 123.790 121.223 0.035 0.000 2.042 213 L HA -0.091 4.288 4.340 0.065 0.000 0.210 213 L C 1.574 178.500 176.870 0.093 0.000 1.076 213 L CA 2.072 56.904 54.840 -0.012 0.000 0.749 213 L CB -0.980 40.961 42.059 -0.197 0.000 0.893 213 L HN 0.084 nan 8.230 nan 0.000 0.432 214 D N -0.755 119.715 120.400 0.118 0.000 2.178 214 D HA -0.154 4.525 4.640 0.065 0.000 0.201 214 D C 2.152 178.539 176.300 0.144 0.000 0.980 214 D CA 1.142 55.235 54.000 0.154 0.000 0.842 214 D CB -0.075 40.895 40.800 0.283 0.000 0.948 214 D HN 0.350 nan 8.370 nan 0.000 0.472 215 M N -0.690 119.008 119.600 0.163 0.000 2.254 215 M HA -0.094 4.425 4.480 0.065 0.000 0.265 215 M C 2.062 178.409 176.300 0.078 0.000 1.066 215 M CA 0.625 55.987 55.300 0.104 0.000 1.123 215 M CB -1.022 31.643 32.600 0.107 0.000 1.388 215 M HN 0.307 nan 8.290 nan 0.000 0.425 216 W N 1.161 122.460 121.300 -0.003 0.000 2.407 216 W HA -0.113 4.585 4.660 0.063 0.000 0.305 216 W C 1.895 178.448 176.519 0.056 0.000 1.196 216 W CA 1.553 58.898 57.345 0.001 0.000 1.311 216 W CB -0.403 29.048 29.460 -0.015 0.000 1.135 216 W HN 0.187 nan 8.180 nan 0.000 0.514 217 S N 1.569 117.433 115.700 0.274 0.000 2.382 217 S HA -0.240 4.269 4.470 0.065 0.000 0.228 217 S C 1.746 176.419 174.600 0.123 0.000 1.027 217 S CA 1.599 59.960 58.200 0.269 0.000 0.991 217 S CB -0.849 62.479 63.200 0.215 0.000 0.823 217 S HN 0.286 nan 8.310 nan 0.000 0.469 218 L N 2.227 123.458 121.223 0.014 0.000 2.046 218 L HA 0.031 4.410 4.340 0.065 0.000 0.208 218 L C 2.233 179.056 176.870 -0.079 0.000 1.077 218 L CA 2.037 56.856 54.840 -0.036 0.000 0.747 218 L CB -1.315 40.711 42.059 -0.055 0.000 0.896 218 L HN 0.285 nan 8.230 nan 0.000 0.432 219 G N -1.235 107.435 108.800 -0.217 0.000 2.422 219 G HA2 -0.269 3.730 3.960 0.065 0.000 0.218 219 G HA3 -0.269 3.730 3.960 0.065 0.000 0.218 219 G C 1.564 176.261 174.900 -0.337 0.000 1.146 219 G CA 1.017 45.897 45.100 -0.367 0.000 0.769 219 G HN 0.548 nan 8.290 nan 0.000 0.547 220 C N 0.048 119.189 119.300 -0.265 0.000 2.429 220 C HA 0.045 4.544 4.460 0.065 0.000 0.277 220 C C 2.768 177.764 174.990 0.010 0.000 1.262 220 C CA 1.152 60.090 59.018 -0.134 0.000 1.733 220 C CB -0.828 26.941 27.740 0.048 0.000 2.010 220 C HN 0.564 nan 8.230 nan 0.000 0.483 221 M N -0.304 119.419 119.600 0.205 0.000 2.086 221 M HA -0.161 4.358 4.480 0.065 0.000 0.261 221 M C 2.075 178.416 176.300 0.068 0.000 1.067 221 M CA 2.038 57.477 55.300 0.231 0.000 1.116 221 M CB -0.413 32.267 32.600 0.134 0.000 1.348 221 M HN 0.396 nan 8.290 nan 0.000 0.407 222 F N 0.930 120.781 119.950 -0.165 0.000 2.134 222 F HA -0.108 4.468 4.527 0.083 0.000 0.299 222 F C 2.256 177.819 175.800 -0.395 0.000 1.097 222 F CA 1.573 59.424 58.000 -0.249 0.000 1.264 222 F CB -0.776 38.061 39.000 -0.272 0.000 1.001 222 F HN 0.203 nan 8.300 nan 0.000 0.479 223 A N 0.154 122.626 122.820 -0.581 0.000 1.933 223 A HA -0.066 4.293 4.320 0.065 0.000 0.218 223 A C 2.503 179.729 177.584 -0.597 0.000 1.175 223 A CA 1.685 53.174 52.037 -0.915 0.000 0.628 223 A CB -1.784 16.345 19.000 -1.451 0.000 0.814 223 A HN 0.500 nan 8.150 nan 0.000 0.444 224 G N -0.887 107.738 108.800 -0.292 0.000 2.408 224 G HA2 -0.156 3.843 3.960 0.065 0.000 0.217 224 G HA3 -0.156 3.843 3.960 0.065 0.000 0.217 224 G C 1.624 176.489 174.900 -0.057 0.000 1.150 224 G CA 1.111 46.195 45.100 -0.026 0.000 0.776 224 G HN 0.476 nan 8.290 nan 0.000 0.542 225 M N 0.432 119.918 119.600 -0.191 0.000 2.098 225 M HA 0.085 4.604 4.480 0.065 0.000 0.262 225 M C 2.615 178.678 176.300 -0.395 0.000 1.072 225 M CA 1.383 56.538 55.300 -0.243 0.000 1.133 225 M CB -0.371 32.031 32.600 -0.329 0.000 1.344 225 M HN 0.419 nan 8.290 nan 0.000 0.414 226 I N -3.006 117.121 120.570 -0.738 0.000 2.546 226 I HA -0.120 4.089 4.170 0.065 0.000 0.255 226 I C 1.277 176.989 176.117 -0.674 0.000 1.163 226 I CA 1.338 62.139 61.300 -0.832 0.000 1.457 226 I CB -0.362 36.878 38.000 -1.267 0.000 1.092 226 I HN 0.049 nan 8.210 nan 0.000 0.434 227 F N 1.661 121.433 119.950 -0.296 0.000 2.727 227 F HA 0.353 4.920 4.527 0.066 0.000 0.302 227 F C 0.629 176.412 175.800 -0.028 0.000 1.097 227 F CA -0.550 57.383 58.000 -0.113 0.000 1.330 227 F CB -0.072 38.901 39.000 -0.045 0.000 1.084 227 F HN -0.026 nan 8.300 nan 0.000 0.578 228 R N 1.047 121.594 120.500 0.078 0.000 3.416 228 R HA -0.248 4.131 4.340 0.065 0.000 0.263 228 R C -0.110 176.253 176.300 0.105 0.000 1.053 228 R CA 0.378 56.531 56.100 0.088 0.000 0.705 228 R CB -2.272 28.085 30.300 0.096 0.000 1.124 228 R HN 0.431 nan 8.270 nan 0.000 0.444 229 K N 1.025 121.504 120.400 0.130 0.000 2.616 229 K HA 0.311 4.670 4.320 0.065 0.000 0.241 229 K C -0.983 175.654 176.600 0.062 0.000 0.961 229 K CA -0.346 55.991 56.287 0.083 0.000 0.942 229 K CB 1.083 33.652 32.500 0.115 0.000 1.153 229 K HN 0.109 nan 8.250 nan 0.000 0.452 230 E N 4.613 124.812 120.200 -0.001 0.000 2.224 230 E HA 0.332 4.720 4.350 0.065 0.000 0.265 230 E C -2.317 174.193 176.600 -0.150 0.000 0.878 230 E CA -1.993 54.416 56.400 0.016 0.000 0.759 230 E CB 1.878 31.682 29.700 0.173 0.000 1.164 230 E HN 0.503 nan 8.360 nan 0.000 0.414 231 P HA 0.092 nan 4.420 nan 0.000 0.276 231 P C 0.036 177.241 177.300 -0.159 0.000 1.252 231 P CA -0.421 62.577 63.100 -0.171 0.000 0.802 231 P CB 0.933 32.389 31.700 -0.406 0.000 1.035 232 F N 0.610 120.378 119.950 -0.303 0.000 2.113 232 F HA 0.061 4.629 4.527 0.069 0.000 0.297 232 F C 0.704 176.223 175.800 -0.468 0.000 1.103 232 F CA 0.972 58.694 58.000 -0.463 0.000 1.248 232 F CB -0.179 38.408 39.000 -0.689 0.000 0.999 232 F HN 0.042 nan 8.300 nan 0.000 0.475 233 F N 0.303 120.233 119.950 -0.033 0.000 2.308 233 F HA 0.196 4.760 4.527 0.062 0.000 0.370 233 F C -0.730 175.111 175.800 0.070 0.000 1.100 233 F CA -1.011 56.982 58.000 -0.012 0.000 1.108 233 F CB -0.115 38.959 39.000 0.123 0.000 1.293 233 F HN -0.155 nan 8.300 nan 0.000 0.478 234 Y N 3.094 123.401 120.300 0.012 0.000 2.907 234 Y HA 0.587 5.175 4.550 0.064 0.000 0.332 234 Y C 0.449 176.427 175.900 0.130 0.000 1.211 234 Y CA -1.346 56.721 58.100 -0.056 0.000 1.387 234 Y CB 0.182 38.532 38.460 -0.184 0.000 1.396 234 Y HN 0.550 nan 8.280 nan 0.000 0.519 235 G N 2.795 111.685 108.800 0.150 0.000 2.448 235 G HA2 0.076 4.075 3.960 0.065 0.000 0.285 235 G HA3 0.076 4.075 3.960 0.065 0.000 0.285 235 G C 0.664 175.520 174.900 -0.073 0.000 1.176 235 G CA -0.336 44.765 45.100 0.002 0.000 0.852 235 G HN 0.812 nan 8.290 nan 0.000 0.530 236 H N -0.229 118.772 119.070 -0.115 0.000 2.551 236 H HA 0.103 4.698 4.556 0.065 0.000 0.266 236 H C -0.393 174.902 175.328 -0.056 0.000 0.964 236 H CA 0.825 56.803 56.048 -0.116 0.000 1.180 236 H CB 0.443 30.143 29.762 -0.105 0.000 1.408 236 H HN 0.553 nan 8.280 nan 0.000 0.563 237 D N -0.857 119.320 120.400 -0.372 0.000 2.713 237 D HA 0.027 4.706 4.640 0.065 0.000 0.306 237 D C 0.259 176.433 176.300 -0.210 0.000 1.299 237 D CA -0.780 53.071 54.000 -0.250 0.000 0.823 237 D CB 0.114 40.777 40.800 -0.229 0.000 1.353 237 D HN -0.195 nan 8.370 nan 0.000 0.447 238 N N -0.679 117.929 118.700 -0.153 0.000 2.104 238 N HA -0.170 4.609 4.740 0.065 0.000 0.190 238 N C 1.247 176.761 175.510 0.007 0.000 1.024 238 N CA 1.360 54.358 53.050 -0.087 0.000 0.853 238 N CB -0.574 37.863 38.487 -0.084 0.000 1.008 238 N HN 0.441 nan 8.380 nan 0.000 0.424 239 H N 0.466 119.456 119.070 -0.132 0.000 2.326 239 H HA -0.059 4.535 4.556 0.064 0.000 0.301 239 H C 1.581 176.833 175.328 -0.127 0.000 1.081 239 H CA 1.135 57.118 56.048 -0.108 0.000 1.334 239 H CB -0.615 29.096 29.762 -0.085 0.000 1.385 239 H HN 0.282 nan 8.280 nan 0.000 0.504 240 D N -0.211 120.131 120.400 -0.096 0.000 2.178 240 D HA -0.136 4.543 4.640 0.065 0.000 0.202 240 D C 2.209 178.467 176.300 -0.069 0.000 0.974 240 D CA 0.725 54.638 54.000 -0.145 0.000 0.841 240 D CB 0.136 40.675 40.800 -0.435 0.000 0.953 240 D HN 0.137 nan 8.370 nan 0.000 0.478 241 Q N -0.148 119.615 119.800 -0.062 0.000 2.096 241 Q HA -0.116 4.263 4.340 0.065 0.000 0.204 241 Q C 1.972 177.952 176.000 -0.034 0.000 0.982 241 Q CA 1.127 56.924 55.803 -0.010 0.000 0.850 241 Q CB -0.613 28.117 28.738 -0.013 0.000 0.901 241 Q HN 0.404 nan 8.270 nan 0.000 0.422 242 L N -0.737 120.461 121.223 -0.042 0.000 2.093 242 L HA -0.082 4.297 4.340 0.065 0.000 0.208 242 L C 2.040 178.896 176.870 -0.023 0.000 1.085 242 L CA 1.303 56.114 54.840 -0.049 0.000 0.755 242 L CB -0.562 41.472 42.059 -0.040 0.000 0.904 242 L HN 0.137 nan 8.230 nan 0.000 0.435 243 V N -0.233 119.672 119.914 -0.014 0.000 2.287 243 V HA -0.285 3.874 4.120 0.065 0.000 0.248 243 V C 2.697 178.775 176.094 -0.027 0.000 1.053 243 V CA 1.745 64.043 62.300 -0.002 0.000 1.027 243 V CB -0.813 31.017 31.823 0.013 0.000 0.646 243 V HN 0.393 nan 8.190 nan 0.000 0.447 244 K N -0.093 120.308 120.400 0.000 0.000 2.103 244 K HA -0.074 4.284 4.320 0.065 0.000 0.207 244 K C 1.992 178.635 176.600 0.073 0.000 1.048 244 K CA 1.559 57.880 56.287 0.057 0.000 0.930 244 K CB -0.573 32.012 32.500 0.143 0.000 0.716 244 K HN 0.462 nan 8.250 nan 0.000 0.444 245 I N 0.734 121.240 120.570 -0.107 0.000 2.202 245 I HA -0.219 3.990 4.170 0.065 0.000 0.242 245 I C 2.404 178.519 176.117 -0.005 0.000 1.091 245 I CA 1.036 62.148 61.300 -0.313 0.000 1.368 245 I CB -0.404 37.350 38.000 -0.411 0.000 1.058 245 I HN 0.020 nan 8.210 nan 0.000 0.410 246 A N 0.792 123.653 122.820 0.069 0.000 1.972 246 A HA -0.215 4.143 4.320 0.065 0.000 0.219 246 A C 2.214 179.838 177.584 0.067 0.000 1.169 246 A CA 1.545 53.683 52.037 0.169 0.000 0.635 246 A CB -0.464 18.632 19.000 0.160 0.000 0.810 246 A HN 0.337 nan 8.150 nan 0.000 0.446 247 K N -0.738 119.595 120.400 -0.110 0.000 2.504 247 K HA 0.063 4.422 4.320 0.065 0.000 0.195 247 K C 1.300 177.889 176.600 -0.019 0.000 1.036 247 K CA 0.892 57.029 56.287 -0.250 0.000 0.984 247 K CB 0.043 32.337 32.500 -0.342 0.000 0.788 247 K HN 0.392 nan 8.250 nan 0.000 0.488 248 V N 0.203 120.172 119.914 0.091 0.000 2.721 248 V HA -0.041 4.118 4.120 0.065 0.000 0.236 248 V C 1.767 177.863 176.094 0.004 0.000 1.116 248 V CA 0.509 62.886 62.300 0.129 0.000 1.148 248 V CB -0.077 31.963 31.823 0.362 0.000 0.886 248 V HN 0.162 nan 8.190 nan 0.000 0.490 249 L N 0.652 121.901 121.223 0.044 0.000 2.291 249 L HA 0.307 4.685 4.340 0.065 0.000 0.214 249 L C 1.134 178.081 176.870 0.129 0.000 1.120 249 L CA 1.083 55.921 54.840 -0.003 0.000 0.799 249 L CB -0.784 41.157 42.059 -0.197 0.000 0.925 249 L HN 0.610 nan 8.230 nan 0.000 0.446 250 G N -0.299 108.610 108.800 0.182 0.000 2.692 250 G HA2 -0.227 3.772 3.960 0.065 0.000 0.686 250 G HA3 -0.227 3.772 3.960 0.065 0.000 0.686 250 G C 0.487 175.538 174.900 0.252 0.000 1.243 250 G CA -0.180 45.038 45.100 0.197 0.000 0.782 250 G HN 0.163 nan 8.290 nan 0.000 0.625 251 T N -1.940 112.716 114.554 0.170 0.000 3.067 251 T HA 0.089 4.477 4.350 0.065 0.000 0.261 251 T C 1.526 176.247 174.700 0.036 0.000 1.110 251 T CA 1.727 63.880 62.100 0.088 0.000 1.113 251 T CB 0.049 68.953 68.868 0.061 0.000 0.917 251 T HN 0.444 nan 8.240 nan 0.000 0.499 252 D N 2.155 122.595 120.400 0.067 0.000 2.104 252 D HA -0.011 4.667 4.640 0.065 0.000 0.194 252 D C 2.402 178.739 176.300 0.061 0.000 0.994 252 D CA 1.543 55.574 54.000 0.051 0.000 0.830 252 D CB -0.884 39.952 40.800 0.060 0.000 0.959 252 D HN 0.555 nan 8.370 nan 0.000 0.452 253 G N 0.523 109.404 108.800 0.134 0.000 2.422 253 G HA2 -0.190 3.809 3.960 0.065 0.000 0.218 253 G HA3 -0.190 3.809 3.960 0.065 0.000 0.218 253 G C 1.575 176.436 174.900 -0.065 0.000 1.140 253 G CA 0.454 45.672 45.100 0.196 0.000 0.775 253 G HN 0.243 nan 8.290 nan 0.000 0.545 254 L N 0.947 121.919 121.223 -0.418 0.000 2.093 254 L HA 0.085 4.464 4.340 0.065 0.000 0.208 254 L C 2.220 178.972 176.870 -0.197 0.000 1.085 254 L CA 1.877 56.276 54.840 -0.735 0.000 0.755 254 L CB -0.863 40.818 42.059 -0.630 0.000 0.904 254 L HN 0.264 nan 8.230 nan 0.000 0.435 255 N N -1.217 117.424 118.700 -0.099 0.000 2.084 255 N HA -0.183 4.596 4.740 0.065 0.000 0.190 255 N C 1.775 177.281 175.510 -0.006 0.000 1.030 255 N CA 1.495 54.520 53.050 -0.041 0.000 0.849 255 N CB -0.148 38.324 38.487 -0.025 0.000 1.012 255 N HN 0.210 nan 8.380 nan 0.000 0.423 256 V N 0.705 120.635 119.914 0.027 0.000 2.287 256 V HA -0.275 3.884 4.120 0.065 0.000 0.248 256 V C 1.931 178.084 176.094 0.097 0.000 1.053 256 V CA 1.656 63.988 62.300 0.055 0.000 1.027 256 V CB -0.763 31.110 31.823 0.083 0.000 0.646 256 V HN 0.382 nan 8.190 nan 0.000 0.447 257 Y N 0.721 121.023 120.300 0.003 0.000 2.097 257 Y HA -0.243 4.347 4.550 0.065 0.000 0.282 257 Y C 2.202 178.184 175.900 0.136 0.000 1.152 257 Y CA 1.762 59.920 58.100 0.096 0.000 1.136 257 Y CB -0.479 38.002 38.460 0.035 0.000 0.975 257 Y HN 0.155 nan 8.280 nan 0.000 0.498 258 L N 0.193 121.354 121.223 -0.102 0.000 2.083 258 L HA -0.251 4.128 4.340 0.065 0.000 0.209 258 L C 2.173 178.976 176.870 -0.112 0.000 1.083 258 L CA 1.383 56.109 54.840 -0.191 0.000 0.752 258 L CB -0.698 41.297 42.059 -0.108 0.000 0.899 258 L HN 0.279 nan 8.230 nan 0.000 0.433 259 N N 0.352 119.009 118.700 -0.072 0.000 2.142 259 N HA -0.191 4.588 4.740 0.065 0.000 0.186 259 N C 1.753 177.199 175.510 -0.106 0.000 1.023 259 N CA 1.117 54.126 53.050 -0.069 0.000 0.852 259 N CB -0.182 38.278 38.487 -0.047 0.000 0.998 259 N HN 0.327 nan 8.380 nan 0.000 0.424 260 K N 0.121 120.433 120.400 -0.146 0.000 2.032 260 K HA -0.137 4.222 4.320 0.065 0.000 0.209 260 K C 0.800 177.130 176.600 -0.451 0.000 1.048 260 K CA 1.307 57.411 56.287 -0.306 0.000 0.927 260 K CB -0.135 32.129 32.500 -0.393 0.000 0.712 260 K HN 0.179 nan 8.250 nan 0.000 0.441 261 Y N 0.717 120.930 120.300 -0.143 0.000 2.470 261 Y HA 0.257 4.844 4.550 0.062 0.000 0.284 261 Y C -0.155 175.675 175.900 -0.116 0.000 1.188 261 Y CA -0.060 57.962 58.100 -0.131 0.000 1.269 261 Y CB 0.226 38.562 38.460 -0.207 0.000 1.094 261 Y HN 0.025 nan 8.280 nan 0.000 0.518 262 R N 0.369 120.847 120.500 -0.037 0.000 3.405 262 R HA -0.207 4.172 4.340 0.065 0.000 0.258 262 R C -0.761 175.522 176.300 -0.027 0.000 1.030 262 R CA 0.513 56.593 56.100 -0.034 0.000 0.691 262 R CB -2.498 27.787 30.300 -0.025 0.000 1.093 262 R HN 0.356 nan 8.270 nan 0.000 0.448 263 I N 0.183 120.724 120.570 -0.048 0.000 2.498 263 I HA 0.245 4.454 4.170 0.065 0.000 0.301 263 I C 0.452 176.533 176.117 -0.059 0.000 0.984 263 I CA -0.425 60.839 61.300 -0.059 0.000 1.204 263 I CB 1.734 39.671 38.000 -0.105 0.000 1.362 263 I HN 0.100 nan 8.210 nan 0.000 0.471 264 E N 5.851 126.023 120.200 -0.046 0.000 2.244 264 E HA 0.417 4.806 4.350 0.065 0.000 0.260 264 E C -1.250 175.325 176.600 -0.042 0.000 0.884 264 E CA -0.648 55.727 56.400 -0.043 0.000 0.777 264 E CB 1.485 31.166 29.700 -0.033 0.000 1.197 264 E HN 0.461 nan 8.360 nan 0.000 0.416 265 L N 3.525 124.718 121.223 -0.050 0.000 2.456 265 L HA 0.125 4.504 4.340 0.065 0.000 0.272 265 L C 0.415 177.254 176.870 -0.052 0.000 1.189 265 L CA -0.338 54.467 54.840 -0.058 0.000 0.846 265 L CB 0.024 42.036 42.059 -0.078 0.000 1.111 265 L HN 0.639 nan 8.230 nan 0.000 0.475 266 D N 2.083 122.454 120.400 -0.048 0.000 2.378 266 D HA 0.063 4.742 4.640 0.065 0.000 0.238 266 D C -1.955 174.318 176.300 -0.045 0.000 1.180 266 D CA -1.208 52.774 54.000 -0.030 0.000 0.895 266 D CB 0.321 41.121 40.800 -0.001 0.000 1.192 266 D HN 0.207 nan 8.370 nan 0.000 0.438 267 P HA -0.257 nan 4.420 nan 0.000 0.217 267 P C 1.325 178.605 177.300 -0.033 0.000 1.158 267 P CA 1.756 64.840 63.100 -0.026 0.000 0.887 267 P CB 0.047 31.741 31.700 -0.011 0.000 0.792 268 Q N -1.403 118.383 119.800 -0.023 0.000 2.050 268 Q HA -0.177 4.202 4.340 0.065 0.000 0.202 268 Q C 2.141 178.081 176.000 -0.099 0.000 0.980 268 Q CA 1.176 56.968 55.803 -0.019 0.000 0.840 268 Q CB -0.842 27.926 28.738 0.051 0.000 0.898 268 Q HN 0.158 nan 8.270 nan 0.000 0.424 269 L N 1.178 122.256 121.223 -0.243 0.000 2.046 269 L HA -0.180 4.198 4.340 0.065 0.000 0.208 269 L C 2.149 178.908 176.870 -0.185 0.000 1.077 269 L CA 1.861 56.462 54.840 -0.398 0.000 0.747 269 L CB -0.495 41.206 42.059 -0.596 0.000 0.896 269 L HN 0.211 nan 8.230 nan 0.000 0.432 270 E N -0.696 119.430 120.200 -0.124 0.000 2.085 270 E HA -0.259 4.129 4.350 0.065 0.000 0.194 270 E C 2.043 178.613 176.600 -0.050 0.000 0.994 270 E CA 1.215 57.571 56.400 -0.075 0.000 0.801 270 E CB -0.116 29.549 29.700 -0.058 0.000 0.743 270 E HN 0.633 nan 8.360 nan 0.000 0.453 271 A N 0.887 123.680 122.820 -0.044 0.000 1.873 271 A HA -0.120 4.239 4.320 0.065 0.000 0.215 271 A C 2.193 179.773 177.584 -0.007 0.000 1.186 271 A CA 0.961 52.984 52.037 -0.022 0.000 0.616 271 A CB -0.612 18.381 19.000 -0.013 0.000 0.823 271 A HN 0.281 nan 8.150 nan 0.000 0.442 272 L N -0.384 120.831 121.223 -0.013 0.000 2.083 272 L HA -0.165 4.214 4.340 0.065 0.000 0.209 272 L C 2.475 179.373 176.870 0.046 0.000 1.083 272 L CA 1.029 55.880 54.840 0.018 0.000 0.752 272 L CB -0.545 41.517 42.059 0.005 0.000 0.899 272 L HN 0.245 nan 8.230 nan 0.000 0.433 273 V N -0.345 119.581 119.914 0.020 0.000 2.515 273 V HA -0.085 4.073 4.120 0.065 0.000 0.250 273 V C 1.718 177.893 176.094 0.135 0.000 1.058 273 V CA 1.224 63.568 62.300 0.073 0.000 1.064 273 V CB -1.246 30.590 31.823 0.021 0.000 0.675 273 V HN 0.708 nan 8.190 nan 0.000 0.461 274 G N 0.270 109.090 108.800 0.032 0.000 2.582 274 G HA2 -0.355 3.644 3.960 0.065 0.000 0.288 274 G HA3 -0.355 3.644 3.960 0.065 0.000 0.288 274 G C 0.098 174.915 174.900 -0.137 0.000 1.247 274 G CA 0.653 45.715 45.100 -0.064 0.000 0.972 274 G HN 0.668 nan 8.290 nan 0.000 0.557 275 R N 0.210 120.490 120.500 -0.367 0.000 2.538 275 R HA 0.566 4.945 4.340 0.065 0.000 0.292 275 R C -1.249 174.723 176.300 -0.547 0.000 1.008 275 R CA -0.691 55.236 56.100 -0.288 0.000 0.896 275 R CB 0.935 31.135 30.300 -0.168 0.000 1.187 275 R HN 0.775 nan 8.270 nan 0.000 0.440 276 H N 1.179 120.259 119.070 0.017 0.000 2.771 276 H HA 0.222 4.817 4.556 0.065 0.000 0.361 276 H C -0.484 174.856 175.328 0.020 0.000 1.108 276 H CA -0.667 55.392 56.048 0.019 0.000 1.201 276 H CB 2.259 32.040 29.762 0.031 0.000 1.681 276 H HN 0.731 nan 8.280 nan 0.000 0.534 277 S N 2.216 117.986 115.700 0.116 0.000 2.601 277 S HA 0.254 4.763 4.470 0.065 0.000 0.271 277 S C 0.514 175.149 174.600 0.059 0.000 1.305 277 S CA -0.957 57.281 58.200 0.063 0.000 1.022 277 S CB 1.789 65.005 63.200 0.027 0.000 0.940 277 S HN 0.649 nan 8.310 nan 0.000 0.525 278 R N 0.921 121.439 120.500 0.031 0.000 2.590 278 R HA 0.142 4.521 4.340 0.065 0.000 0.274 278 R C -0.174 176.084 176.300 -0.071 0.000 1.061 278 R CA -0.101 55.990 56.100 -0.014 0.000 1.081 278 R CB 0.371 30.657 30.300 -0.025 0.000 0.984 278 R HN 0.790 nan 8.270 nan 0.000 0.448 279 K N 6.274 126.598 120.400 -0.126 0.000 2.334 279 K HA 0.318 4.677 4.320 0.065 0.000 0.265 279 K C -2.354 174.086 176.600 -0.267 0.000 1.039 279 K CA -2.116 54.063 56.287 -0.180 0.000 0.920 279 K CB 1.277 33.668 32.500 -0.181 0.000 1.160 279 K HN 0.393 nan 8.250 nan 0.000 0.451 280 P HA -0.104 nan 4.420 nan 0.000 0.263 280 P C -0.251 176.995 177.300 -0.091 0.000 1.175 280 P CA 0.110 63.105 63.100 -0.176 0.000 0.761 280 P CB 0.329 31.989 31.700 -0.066 0.000 0.794 281 W N 2.084 123.496 121.300 0.187 0.000 2.325 281 W HA -0.168 4.534 4.660 0.070 0.000 0.299 281 W C 1.979 178.648 176.519 0.250 0.000 1.215 281 W CA 0.225 57.751 57.345 0.301 0.000 1.244 281 W CB -0.745 28.883 29.460 0.280 0.000 1.140 281 W HN 0.378 nan 8.180 nan 0.000 0.523 282 L N 0.242 121.675 121.223 0.351 0.000 2.265 282 L HA -0.198 4.180 4.340 0.065 0.000 0.215 282 L C 2.151 179.073 176.870 0.088 0.000 1.117 282 L CA 0.939 55.921 54.840 0.237 0.000 0.782 282 L CB -0.511 41.644 42.059 0.159 0.000 0.914 282 L HN -0.141 nan 8.230 nan 0.000 0.441 283 K N -0.486 119.873 120.400 -0.069 0.000 2.442 283 K HA -0.104 4.255 4.320 0.065 0.000 0.198 283 K C 1.361 177.720 176.600 -0.402 0.000 1.044 283 K CA 1.114 57.243 56.287 -0.264 0.000 0.948 283 K CB -0.204 32.046 32.500 -0.416 0.000 0.762 283 K HN 0.147 nan 8.250 nan 0.000 0.472 284 F N -0.422 119.433 119.950 -0.159 0.000 2.789 284 F HA 0.219 4.785 4.527 0.065 0.000 0.300 284 F C 0.937 176.674 175.800 -0.105 0.000 1.132 284 F CA -0.113 57.697 58.000 -0.317 0.000 1.404 284 F CB -0.131 38.300 39.000 -0.948 0.000 1.114 284 F HN -0.061 nan 8.300 nan 0.000 0.584 285 M N 2.044 121.762 119.600 0.196 0.000 2.200 285 M HA 0.179 4.698 4.480 0.065 0.000 0.355 285 M C -0.544 175.844 176.300 0.147 0.000 1.283 285 M CA 0.035 55.493 55.300 0.263 0.000 1.124 285 M CB 0.252 32.999 32.600 0.244 0.000 1.625 285 M HN 0.233 nan 8.290 nan 0.000 0.463 286 N N 3.489 122.281 118.700 0.154 0.000 3.278 286 N HA 0.559 5.338 4.740 0.065 0.000 0.307 286 N C -0.176 175.398 175.510 0.107 0.000 1.551 286 N CA -0.358 52.752 53.050 0.101 0.000 0.794 286 N CB 0.574 39.111 38.487 0.084 0.000 1.770 286 N HN 0.485 nan 8.380 nan 0.000 0.612 287 A N -0.916 121.952 122.820 0.079 0.000 2.067 287 A HA -0.082 4.277 4.320 0.065 0.000 0.219 287 A C 0.757 178.396 177.584 0.092 0.000 1.158 287 A CA 1.612 53.693 52.037 0.073 0.000 0.661 287 A CB -0.878 18.148 19.000 0.044 0.000 0.801 287 A HN 0.681 nan 8.150 nan 0.000 0.452 288 D N -0.228 120.236 120.400 0.106 0.000 2.289 288 D HA -0.063 4.615 4.640 0.065 0.000 0.207 288 D C 1.160 177.598 176.300 0.230 0.000 0.966 288 D CA 1.360 55.435 54.000 0.125 0.000 0.868 288 D CB -0.120 40.740 40.800 0.100 0.000 0.943 288 D HN 0.759 nan 8.370 nan 0.000 0.514 289 N N -0.697 118.135 118.700 0.221 0.000 2.159 289 N HA -0.032 4.746 4.740 0.065 0.000 0.217 289 N C 1.142 176.720 175.510 0.113 0.000 1.223 289 N CA -0.062 53.087 53.050 0.165 0.000 0.896 289 N CB -0.328 38.239 38.487 0.134 0.000 1.064 289 N HN 0.012 nan 8.380 nan 0.000 0.518 290 Q N 1.034 120.954 119.800 0.200 0.000 2.197 290 Q HA -0.271 4.108 4.340 0.065 0.000 0.207 290 Q C 1.214 177.288 176.000 0.124 0.000 0.984 290 Q CA 2.028 57.916 55.803 0.142 0.000 0.869 290 Q CB -0.372 28.445 28.738 0.132 0.000 0.906 290 Q HN 0.881 nan 8.270 nan 0.000 0.426 291 H N -2.032 117.049 119.070 0.018 0.000 2.545 291 H HA 0.031 4.627 4.556 0.066 0.000 0.282 291 H C 1.374 176.701 175.328 -0.003 0.000 1.020 291 H CA 0.844 56.899 56.048 0.011 0.000 1.243 291 H CB 0.081 29.851 29.762 0.014 0.000 1.377 291 H HN 0.261 nan 8.280 nan 0.000 0.581 292 L N 0.344 121.311 121.223 -0.427 0.000 2.672 292 L HA 0.238 4.617 4.340 0.065 0.000 0.236 292 L C -0.055 176.649 176.870 -0.277 0.000 1.092 292 L CA -0.267 54.338 54.840 -0.393 0.000 0.887 292 L CB 1.027 42.749 42.059 -0.563 0.000 1.168 292 L HN 0.072 nan 8.230 nan 0.000 0.502 293 V N 1.554 121.342 119.914 -0.209 0.000 2.389 293 V HA 0.262 4.421 4.120 0.065 0.000 0.264 293 V C 0.336 176.394 176.094 -0.060 0.000 1.049 293 V CA -0.186 62.007 62.300 -0.178 0.000 0.932 293 V CB 0.758 32.558 31.823 -0.039 0.000 1.011 293 V HN 0.368 nan 8.190 nan 0.000 0.475 294 S N 4.782 120.446 115.700 -0.060 0.000 2.599 294 S HA 0.636 5.145 4.470 0.065 0.000 0.287 294 S C -2.260 172.348 174.600 0.013 0.000 1.105 294 S CA -1.629 56.575 58.200 0.008 0.000 0.899 294 S CB 2.370 65.597 63.200 0.045 0.000 1.100 294 S HN 0.335 nan 8.310 nan 0.000 0.482 295 P HA -0.063 nan 4.420 nan 0.000 0.216 295 P C 1.239 178.572 177.300 0.055 0.000 1.150 295 P CA 1.087 64.222 63.100 0.058 0.000 0.837 295 P CB 0.122 31.862 31.700 0.066 0.000 0.786 296 E N -0.549 119.697 120.200 0.077 0.000 2.106 296 E HA -0.099 4.290 4.350 0.065 0.000 0.192 296 E C 2.073 178.622 176.600 -0.085 0.000 0.984 296 E CA 1.298 57.775 56.400 0.129 0.000 0.806 296 E CB -0.836 29.001 29.700 0.228 0.000 0.750 296 E HN 0.149 nan 8.360 nan 0.000 0.458 297 A N 1.568 124.269 122.820 -0.198 0.000 1.877 297 A HA -0.158 4.200 4.320 0.065 0.000 0.216 297 A C 2.174 179.576 177.584 -0.303 0.000 1.186 297 A CA 1.081 52.816 52.037 -0.504 0.000 0.620 297 A CB -0.416 18.391 19.000 -0.322 0.000 0.822 297 A HN 0.118 nan 8.150 nan 0.000 0.443 298 I N 0.373 120.820 120.570 -0.204 0.000 2.226 298 I HA -0.204 4.004 4.170 0.065 0.000 0.245 298 I C 2.130 178.136 176.117 -0.185 0.000 1.100 298 I CA 2.065 63.254 61.300 -0.186 0.000 1.374 298 I CB -1.521 36.496 38.000 0.028 0.000 1.057 298 I HN 0.428 nan 8.210 nan 0.000 0.413 299 D N 0.448 120.811 120.400 -0.062 0.000 2.117 299 D HA -0.268 4.411 4.640 0.065 0.000 0.197 299 D C 2.170 178.413 176.300 -0.095 0.000 0.987 299 D CA 1.079 55.094 54.000 0.026 0.000 0.829 299 D CB -0.113 40.804 40.800 0.195 0.000 0.961 299 D HN 0.195 nan 8.370 nan 0.000 0.460 300 F N 0.577 120.188 119.950 -0.565 0.000 2.113 300 F HA -0.060 4.495 4.527 0.048 0.000 0.297 300 F C 1.904 177.359 175.800 -0.575 0.000 1.103 300 F CA 0.905 58.382 58.000 -0.873 0.000 1.248 300 F CB -0.816 37.398 39.000 -1.310 0.000 0.999 300 F HN 0.082 nan 8.300 nan 0.000 0.475 301 L N 0.946 121.772 121.223 -0.661 0.000 2.042 301 L HA -0.212 4.167 4.340 0.065 0.000 0.210 301 L C 1.982 178.423 176.870 -0.714 0.000 1.076 301 L CA 2.521 56.919 54.840 -0.736 0.000 0.749 301 L CB -1.366 40.271 42.059 -0.704 0.000 0.893 301 L HN 0.283 nan 8.230 nan 0.000 0.432 302 D N -0.709 119.363 120.400 -0.547 0.000 2.182 302 D HA -0.219 4.460 4.640 0.065 0.000 0.201 302 D C 1.909 178.165 176.300 -0.073 0.000 0.986 302 D CA 1.376 55.279 54.000 -0.161 0.000 0.847 302 D CB 0.012 40.879 40.800 0.111 0.000 0.942 302 D HN 0.379 nan 8.370 nan 0.000 0.467 303 K N -0.730 119.570 120.400 -0.167 0.000 2.459 303 K HA 0.116 4.475 4.320 0.065 0.000 0.193 303 K C 1.563 178.062 176.600 -0.169 0.000 1.030 303 K CA 0.120 56.349 56.287 -0.097 0.000 1.026 303 K CB 0.444 32.928 32.500 -0.027 0.000 0.809 303 K HN 0.265 nan 8.250 nan 0.000 0.504 304 L N 0.015 121.037 121.223 -0.335 0.000 2.362 304 L HA 0.109 4.488 4.340 0.065 0.000 0.204 304 L C 0.703 177.449 176.870 -0.207 0.000 1.060 304 L CA 0.202 54.845 54.840 -0.329 0.000 0.827 304 L CB 0.217 41.926 42.059 -0.582 0.000 1.027 304 L HN 0.067 nan 8.230 nan 0.000 0.474 305 L N 2.505 123.565 121.223 -0.273 0.000 2.399 305 L HA 0.205 4.584 4.340 0.065 0.000 0.257 305 L C -0.394 176.557 176.870 0.134 0.000 1.236 305 L CA -0.085 54.608 54.840 -0.246 0.000 1.144 305 L CB -0.376 41.492 42.059 -0.319 0.000 1.379 305 L HN 0.140 nan 8.230 nan 0.000 0.414 306 R N 0.735 121.391 120.500 0.260 0.000 2.599 306 R HA 0.231 4.610 4.340 0.065 0.000 0.295 306 R C 0.226 176.624 176.300 0.163 0.000 0.963 306 R CA -0.782 55.429 56.100 0.187 0.000 0.883 306 R CB 1.404 31.791 30.300 0.145 0.000 1.171 306 R HN 0.179 nan 8.270 nan 0.000 0.450 307 Y N 0.334 120.635 120.300 0.002 0.000 2.097 307 Y HA -0.204 4.385 4.550 0.066 0.000 0.282 307 Y C 1.172 176.691 175.900 -0.636 0.000 1.152 307 Y CA 1.539 59.356 58.100 -0.470 0.000 1.136 307 Y CB -0.032 38.078 38.460 -0.583 0.000 0.975 307 Y HN 0.457 nan 8.280 nan 0.000 0.498 308 D N 0.475 120.842 120.400 -0.056 0.000 2.363 308 D HA -0.073 4.606 4.640 0.065 0.000 0.263 308 D C 1.294 177.670 176.300 0.126 0.000 1.258 308 D CA 0.115 54.226 54.000 0.186 0.000 0.907 308 D CB 0.125 41.115 40.800 0.316 0.000 1.107 308 D HN 0.466 nan 8.370 nan 0.000 0.495 309 H N 2.911 122.040 119.070 0.099 0.000 2.457 309 H HA -0.139 4.455 4.556 0.064 0.000 0.297 309 H C 0.864 176.263 175.328 0.118 0.000 1.092 309 H CA 0.944 57.040 56.048 0.081 0.000 1.309 309 H CB -0.060 29.724 29.762 0.037 0.000 1.382 309 H HN 0.540 nan 8.280 nan 0.000 0.535 310 Q N 0.479 120.117 119.800 -0.270 0.000 2.369 310 Q HA -0.026 4.352 4.340 0.065 0.000 0.206 310 Q C 1.504 177.512 176.000 0.013 0.000 0.963 310 Q CA 0.683 56.424 55.803 -0.103 0.000 0.894 310 Q CB 0.260 28.938 28.738 -0.101 0.000 0.965 310 Q HN 0.686 nan 8.270 nan 0.000 0.475 311 E N 0.253 120.483 120.200 0.049 0.000 2.400 311 E HA 0.028 4.417 4.350 0.065 0.000 0.195 311 E C 0.019 176.663 176.600 0.075 0.000 1.012 311 E CA -0.153 56.290 56.400 0.072 0.000 0.875 311 E CB 0.428 30.188 29.700 0.099 0.000 0.859 311 E HN 0.200 nan 8.360 nan 0.000 0.498 312 R N 1.043 121.594 120.500 0.084 0.000 2.694 312 R HA 0.165 4.544 4.340 0.065 0.000 0.268 312 R C 0.176 176.511 176.300 0.060 0.000 1.061 312 R CA -0.178 55.967 56.100 0.075 0.000 1.133 312 R CB 0.556 30.920 30.300 0.107 0.000 1.020 312 R HN 0.019 nan 8.270 nan 0.000 0.475 313 L N 1.504 122.751 121.223 0.039 0.000 2.461 313 L HA 0.065 4.444 4.340 0.065 0.000 0.272 313 L C 1.058 177.972 176.870 0.074 0.000 1.197 313 L CA 0.019 54.896 54.840 0.063 0.000 0.836 313 L CB 0.425 42.532 42.059 0.079 0.000 1.105 313 L HN 0.764 nan 8.230 nan 0.000 0.477 314 T N -0.932 113.669 114.554 0.078 0.000 2.874 314 T HA 0.396 4.785 4.350 0.065 0.000 0.281 314 T C 1.104 175.869 174.700 0.109 0.000 0.994 314 T CA -0.273 61.879 62.100 0.087 0.000 1.015 314 T CB 1.625 70.514 68.868 0.035 0.000 1.028 314 T HN 0.636 nan 8.240 nan 0.000 0.523 315 A N 0.876 123.782 122.820 0.143 0.000 1.908 315 A HA -0.035 4.324 4.320 0.065 0.000 0.218 315 A C 2.135 179.741 177.584 0.036 0.000 1.181 315 A CA 1.658 53.743 52.037 0.079 0.000 0.627 315 A CB -1.065 17.959 19.000 0.039 0.000 0.818 315 A HN 0.827 nan 8.150 nan 0.000 0.445 316 L N -0.010 121.248 121.223 0.057 0.000 2.017 316 L HA -0.167 4.212 4.340 0.065 0.000 0.208 316 L C 2.262 179.162 176.870 0.050 0.000 1.073 316 L CA 2.456 57.318 54.840 0.037 0.000 0.745 316 L CB -0.596 41.489 42.059 0.043 0.000 0.894 316 L HN 0.533 nan 8.230 nan 0.000 0.432 317 E N -0.601 119.641 120.200 0.071 0.000 2.077 317 E HA -0.211 4.178 4.350 0.065 0.000 0.193 317 E C 2.194 178.900 176.600 0.177 0.000 0.989 317 E CA 1.068 57.531 56.400 0.105 0.000 0.800 317 E CB -0.350 29.410 29.700 0.101 0.000 0.746 317 E HN 0.641 nan 8.360 nan 0.000 0.452 318 A N 1.339 124.283 122.820 0.207 0.000 1.917 318 A HA -0.233 4.126 4.320 0.065 0.000 0.219 318 A C 2.171 179.908 177.584 0.256 0.000 1.182 318 A CA 1.668 53.927 52.037 0.369 0.000 0.633 318 A CB -0.583 18.650 19.000 0.388 0.000 0.819 318 A HN 0.170 nan 8.150 nan 0.000 0.448 319 M N -0.073 119.551 119.600 0.040 0.000 2.358 319 M HA -0.113 4.406 4.480 0.065 0.000 0.264 319 M C 1.945 178.369 176.300 0.207 0.000 1.064 319 M CA 1.739 57.007 55.300 -0.054 0.000 1.093 319 M CB -0.493 31.997 32.600 -0.184 0.000 1.401 319 M HN 0.690 nan 8.290 nan 0.000 0.440 320 T N -3.797 110.875 114.554 0.197 0.000 3.107 320 T HA 0.005 4.393 4.350 0.065 0.000 0.249 320 T C 0.671 175.486 174.700 0.191 0.000 1.096 320 T CA -0.223 61.980 62.100 0.173 0.000 1.012 320 T CB -0.399 68.531 68.868 0.104 0.000 0.977 320 T HN 0.312 nan 8.240 nan 0.000 0.527 321 H N 2.811 122.001 119.070 0.200 0.000 2.928 321 H HA 0.106 4.692 4.556 0.050 0.000 0.338 321 H C -1.818 173.545 175.328 0.058 0.000 1.047 321 H CA -1.332 54.793 56.048 0.129 0.000 1.435 321 H CB 1.442 31.269 29.762 0.108 0.000 1.428 321 H HN -0.007 nan 8.280 nan 0.000 0.590 322 P HA -0.199 nan 4.420 nan 0.000 0.220 322 P C 1.108 178.419 177.300 0.018 0.000 1.144 322 P CA 1.089 64.141 63.100 -0.079 0.000 0.800 322 P CB -0.240 31.365 31.700 -0.159 0.000 0.772 323 Y N -0.303 120.000 120.300 0.006 0.000 2.193 323 Y HA -0.186 4.395 4.550 0.052 0.000 0.285 323 Y C 1.320 176.891 175.900 -0.549 0.000 1.166 323 Y CA 1.523 59.404 58.100 -0.364 0.000 1.181 323 Y CB -0.878 37.110 38.460 -0.786 0.000 0.976 323 Y HN -0.101 nan 8.280 nan 0.000 0.520 324 F N 0.574 120.381 119.950 -0.239 0.000 2.660 324 F HA 0.117 4.670 4.527 0.043 0.000 0.302 324 F C 2.048 177.659 175.800 -0.314 0.000 1.103 324 F CA 0.198 57.961 58.000 -0.396 0.000 1.340 324 F CB -0.647 38.145 39.000 -0.346 0.000 1.048 324 F HN 0.160 nan 8.300 nan 0.000 0.551 325 Q N 0.731 120.487 119.800 -0.074 0.000 2.152 325 Q HA -0.296 4.083 4.340 0.065 0.000 0.206 325 Q C 1.961 177.918 176.000 -0.072 0.000 0.985 325 Q CA 2.173 57.938 55.803 -0.063 0.000 0.863 325 Q CB -0.601 28.108 28.738 -0.048 0.000 0.904 325 Q HN 0.571 nan 8.270 nan 0.000 0.422 326 Q N 0.163 119.931 119.800 -0.053 0.000 2.123 326 Q HA -0.085 4.294 4.340 0.065 0.000 0.199 326 Q C 2.022 178.040 176.000 0.031 0.000 0.966 326 Q CA 1.437 57.241 55.803 0.003 0.000 0.845 326 Q CB 0.144 28.923 28.738 0.067 0.000 0.907 326 Q HN 0.405 nan 8.270 nan 0.000 0.439 327 V N 0.983 120.879 119.914 -0.031 0.000 2.343 327 V HA -0.264 3.895 4.120 0.065 0.000 0.247 327 V C 2.315 178.243 176.094 -0.277 0.000 1.051 327 V CA 2.003 64.219 62.300 -0.141 0.000 1.036 327 V CB -0.563 31.008 31.823 -0.420 0.000 0.654 327 V HN 0.341 nan 8.190 nan 0.000 0.451 328 R N 0.184 120.476 120.500 -0.347 0.000 2.066 328 R HA -0.059 4.320 4.340 0.065 0.000 0.232 328 R C 2.493 178.730 176.300 -0.105 0.000 1.131 328 R CA 1.400 57.349 56.100 -0.253 0.000 0.955 328 R CB -0.634 29.561 30.300 -0.176 0.000 0.851 328 R HN 0.520 nan 8.270 nan 0.000 0.432 329 A N 1.425 124.199 122.820 -0.077 0.000 1.940 329 A HA -0.131 4.227 4.320 0.065 0.000 0.219 329 A C 2.364 179.927 177.584 -0.036 0.000 1.176 329 A CA 1.748 53.758 52.037 -0.046 0.000 0.631 329 A CB -0.577 18.397 19.000 -0.044 0.000 0.814 329 A HN 0.403 nan 8.150 nan 0.000 0.446 330 A N -0.791 122.012 122.820 -0.030 0.000 1.969 330 A HA -0.141 4.218 4.320 0.065 0.000 0.218 330 A C 1.978 179.560 177.584 -0.003 0.000 1.169 330 A CA 1.688 53.717 52.037 -0.013 0.000 0.635 330 A CB -0.384 18.630 19.000 0.024 0.000 0.810 330 A HN 0.651 nan 8.150 nan 0.000 0.445 331 E N -0.179 120.018 120.200 -0.006 0.000 2.076 331 E HA -0.077 4.312 4.350 0.065 0.000 0.190 331 E C 1.150 177.753 176.600 0.005 0.000 0.979 331 E CA 0.724 57.132 56.400 0.012 0.000 0.807 331 E CB -0.106 29.605 29.700 0.019 0.000 0.761 331 E HN 0.755 nan 8.360 nan 0.000 0.454 332 N N 0.267 118.964 118.700 -0.006 0.000 2.567 332 N HA -0.047 4.732 4.740 0.065 0.000 0.195 332 N C -0.239 175.266 175.510 -0.008 0.000 1.242 332 N CA -0.030 53.017 53.050 -0.005 0.000 0.884 332 N CB 0.338 38.819 38.487 -0.009 0.000 1.007 332 N HN 0.027 nan 8.380 nan 0.000 0.450 333 S N 0.000 115.694 115.700 -0.010 0.000 2.498 333 S HA 0.000 4.509 4.470 0.065 0.000 0.327 333 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 333 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517