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 3a1s_1_A DATA FIRST_RESID 14 DATA SEQUENCE LHXVKVALAG CPNVGKTSLF NALTGTKQYV ANWPGVTVEK KEGVFTYKGY DATA SEQUENCE TINLIDLPGT YSLGYSSIDE KIARDYLLKG DADLVILVAD SVNPEQSLYL DATA SEQUENCE LLEILEXEKK VILAXTAIDE AKKTGXKIDR YELQKHLGIP VVFTSSVTGE DATA SEQUENCE GLEELKEKIV EYAQKNTILH RXILDYGEKV ESEIKKVENF LRDKKLRINP DATA SEQUENCE RYFALKYLSG DPEFYSEGVK LGLPELSEEE RIGYRLLIAK RKREYVENVV DATA SEQUENCE KEAFA 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.745 176.870 -0.208 0.000 1.165 14 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 14 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 18 K N 3.298 123.723 120.400 0.042 0.000 2.211 18 K HA 0.808 5.132 4.320 0.007 0.000 0.275 18 K C -1.141 175.513 176.600 0.089 0.000 1.024 18 K CA -0.394 55.936 56.287 0.073 0.000 0.887 18 K CB 1.608 34.173 32.500 0.109 0.000 1.084 18 K HN 0.514 nan 8.250 nan 0.000 0.463 19 V N 3.181 123.159 119.914 0.107 0.000 2.531 19 V HA 0.538 4.662 4.120 0.007 0.000 0.301 19 V C -0.484 175.717 176.094 0.178 0.000 1.034 19 V CA -1.075 61.299 62.300 0.123 0.000 0.865 19 V CB 1.513 33.398 31.823 0.104 0.000 0.995 19 V HN 0.928 nan 8.190 nan 0.000 0.424 20 A N 5.499 128.445 122.820 0.209 0.000 2.301 20 A HA 0.825 5.150 4.320 0.007 0.000 0.312 20 A C -0.611 177.075 177.584 0.170 0.000 1.182 20 A CA -0.496 51.678 52.037 0.227 0.000 0.826 20 A CB 0.571 19.787 19.000 0.361 0.000 1.134 20 A HN 0.827 nan 8.150 nan 0.000 0.501 21 L N 2.518 123.833 121.223 0.153 0.000 2.262 21 L HA 0.548 4.892 4.340 0.007 0.000 0.288 21 L C 0.498 177.424 176.870 0.093 0.000 1.035 21 L CA -0.235 54.684 54.840 0.131 0.000 0.820 21 L CB 1.172 43.325 42.059 0.157 0.000 1.204 21 L HN 0.820 nan 8.230 nan 0.000 0.424 22 A N 2.906 125.776 122.820 0.084 0.000 2.337 22 A HA 0.984 5.308 4.320 0.007 0.000 0.331 22 A C 0.024 177.632 177.584 0.040 0.000 1.137 22 A CA -0.164 51.908 52.037 0.058 0.000 0.807 22 A CB 1.765 20.805 19.000 0.067 0.000 1.250 22 A HN 0.770 nan 8.150 nan 0.000 0.468 23 G N -0.856 107.951 108.800 0.012 0.000 2.338 23 G HA2 0.447 4.412 3.960 0.007 0.000 0.295 23 G HA3 0.447 4.412 3.960 0.007 0.000 0.295 23 G C -0.665 174.200 174.900 -0.059 0.000 1.461 23 G CA -0.303 44.796 45.100 -0.002 0.000 0.817 23 G HN 1.053 nan 8.290 nan 0.000 0.556 24 C N 0.743 119.997 119.300 -0.077 0.000 2.705 24 C HA 0.479 4.943 4.460 0.007 0.000 0.382 24 C C -1.585 173.257 174.990 -0.246 0.000 1.322 24 C CA -0.427 58.461 59.018 -0.218 0.000 2.290 24 C CB 0.363 28.018 27.740 -0.143 0.000 2.650 24 C HN 0.562 nan 8.230 nan 0.000 0.695 25 P HA 0.109 nan 4.420 nan 0.000 0.267 25 P C 0.076 177.306 177.300 -0.115 0.000 1.200 25 P CA 0.801 63.752 63.100 -0.248 0.000 0.772 25 P CB 0.184 31.706 31.700 -0.297 0.000 0.855 26 N N 0.941 119.606 118.700 -0.059 0.000 2.754 26 N HA -0.144 4.601 4.740 0.007 0.000 0.248 26 N C 0.256 175.762 175.510 -0.007 0.000 1.093 26 N CA 1.005 54.044 53.050 -0.018 0.000 0.699 26 N CB -1.323 37.167 38.487 0.005 0.000 1.016 26 N HN 0.174 nan 8.380 nan 0.000 0.552 27 V N -4.241 115.665 119.914 -0.012 0.000 3.661 27 V HA 0.662 4.786 4.120 0.007 0.000 0.271 27 V C 1.582 177.685 176.094 0.015 0.000 1.315 27 V CA 1.093 63.397 62.300 0.005 0.000 1.072 27 V CB 0.556 32.383 31.823 0.007 0.000 0.830 27 V HN 0.772 nan 8.190 nan 0.000 0.443 28 G N 0.536 109.344 108.800 0.013 0.000 2.148 28 G HA2 -0.183 3.781 3.960 0.007 0.000 0.157 28 G HA3 -0.183 3.781 3.960 0.007 0.000 0.157 28 G C 0.645 175.567 174.900 0.037 0.000 1.012 28 G CA 0.290 45.404 45.100 0.024 0.000 0.677 28 G HN 0.372 nan 8.290 nan 0.000 0.506 29 K N -0.168 120.250 120.400 0.030 0.000 2.002 29 K HA -0.067 4.258 4.320 0.007 0.000 0.209 29 K C 2.561 179.208 176.600 0.079 0.000 1.048 29 K CA 1.856 58.173 56.287 0.049 0.000 0.930 29 K CB -0.354 32.156 32.500 0.016 0.000 0.714 29 K HN 0.325 nan 8.250 nan 0.000 0.438 30 T N 1.177 115.753 114.554 0.037 0.000 2.720 30 T HA -0.122 4.232 4.350 0.007 0.000 0.268 30 T C 2.126 176.903 174.700 0.127 0.000 1.037 30 T CA 1.692 63.825 62.100 0.054 0.000 1.144 30 T CB -0.182 68.689 68.868 0.006 0.000 0.864 30 T HN 0.171 nan 8.240 nan 0.000 0.444 31 S N 1.181 116.930 115.700 0.081 0.000 2.368 31 S HA -0.023 4.451 4.470 0.007 0.000 0.225 31 S C 1.922 176.567 174.600 0.074 0.000 1.030 31 S CA 0.666 58.907 58.200 0.069 0.000 0.999 31 S CB -0.467 62.758 63.200 0.040 0.000 0.844 31 S HN 0.246 nan 8.310 nan 0.000 0.459 32 L N 1.022 122.294 121.223 0.082 0.000 2.056 32 L HA 0.052 4.397 4.340 0.007 0.000 0.207 32 L C 1.911 178.829 176.870 0.079 0.000 1.078 32 L CA 1.546 56.423 54.840 0.061 0.000 0.749 32 L CB -0.861 41.238 42.059 0.066 0.000 0.901 32 L HN 0.296 nan 8.230 nan 0.000 0.433 33 F N 0.542 120.492 119.950 0.001 0.000 2.065 33 F HA -0.320 4.210 4.527 0.006 0.000 0.298 33 F C 2.279 178.081 175.800 0.004 0.000 1.112 33 F CA 2.152 60.160 58.000 0.014 0.000 1.212 33 F CB -0.369 38.641 39.000 0.018 0.000 0.975 33 F HN 0.252 nan 8.300 nan 0.000 0.476 34 N N 0.745 119.554 118.700 0.181 0.000 2.120 34 N HA -0.155 4.590 4.740 0.007 0.000 0.188 34 N C 1.965 177.446 175.510 -0.047 0.000 1.024 34 N CA 1.509 54.599 53.050 0.068 0.000 0.852 34 N CB -0.957 37.596 38.487 0.111 0.000 1.003 34 N HN 0.436 nan 8.380 nan 0.000 0.424 35 A N 0.770 123.562 122.820 -0.047 0.000 1.972 35 A HA -0.037 4.287 4.320 0.007 0.000 0.219 35 A C 2.305 179.779 177.584 -0.184 0.000 1.169 35 A CA 0.942 52.926 52.037 -0.087 0.000 0.635 35 A CB -0.542 18.419 19.000 -0.065 0.000 0.810 35 A HN 0.224 nan 8.150 nan 0.000 0.446 36 L N -0.852 120.211 121.223 -0.266 0.000 2.162 36 L HA -0.050 4.294 4.340 0.007 0.000 0.205 36 L C 2.689 179.300 176.870 -0.432 0.000 1.086 36 L CA 1.637 56.173 54.840 -0.507 0.000 0.778 36 L CB -0.313 41.407 42.059 -0.566 0.000 0.928 36 L HN 0.613 nan 8.230 nan 0.000 0.446 37 T N -4.314 110.061 114.554 -0.299 0.000 3.014 37 T HA 0.346 4.700 4.350 0.007 0.000 0.250 37 T C 1.347 175.991 174.700 -0.092 0.000 1.060 37 T CA 0.382 62.376 62.100 -0.178 0.000 1.040 37 T CB 0.501 69.124 68.868 -0.409 0.000 0.971 37 T HN 0.398 nan 8.240 nan 0.000 0.497 38 G N 2.221 110.966 108.800 -0.091 0.000 2.622 38 G HA2 -0.414 3.550 3.960 0.007 0.000 0.307 38 G HA3 -0.414 3.550 3.960 0.007 0.000 0.307 38 G C 1.109 176.013 174.900 0.007 0.000 1.226 38 G CA 1.804 46.888 45.100 -0.028 0.000 0.997 38 G HN 1.175 nan 8.290 nan 0.000 0.551 39 T N -1.670 112.899 114.554 0.024 0.000 3.129 39 T HA 0.353 4.707 4.350 0.007 0.000 0.251 39 T C 1.048 175.784 174.700 0.060 0.000 1.117 39 T CA 1.394 63.521 62.100 0.046 0.000 1.034 39 T CB 0.178 69.070 68.868 0.039 0.000 0.968 39 T HN 0.354 nan 8.240 nan 0.000 0.526 40 K N 3.511 123.942 120.400 0.050 0.000 2.502 40 K HA 0.311 4.635 4.320 0.007 0.000 0.244 40 K C 0.102 176.763 176.600 0.101 0.000 1.249 40 K CA -0.108 56.220 56.287 0.069 0.000 1.193 40 K CB -0.342 32.195 32.500 0.062 0.000 1.674 40 K HN 0.820 nan 8.250 nan 0.000 0.302 41 Q N 0.247 120.143 119.800 0.160 0.000 2.462 41 Q HA 0.619 4.963 4.340 0.007 0.000 0.285 41 Q C -0.960 175.221 176.000 0.301 0.000 1.035 41 Q CA -1.376 54.581 55.803 0.257 0.000 0.799 41 Q CB 1.987 30.930 28.738 0.341 0.000 1.452 41 Q HN 0.181 nan 8.270 nan 0.000 0.404 42 Y N -1.593 118.769 120.300 0.102 0.000 2.638 42 Y HA 0.774 5.328 4.550 0.007 0.000 0.335 42 Y C -1.713 174.188 175.900 0.001 0.000 1.155 42 Y CA -1.196 56.928 58.100 0.039 0.000 1.046 42 Y CB 1.117 39.586 38.460 0.015 0.000 1.303 42 Y HN 0.728 nan 8.280 nan 0.000 0.460 43 V N -0.250 119.588 119.914 -0.126 0.000 2.864 43 V HA 1.091 5.216 4.120 0.007 0.000 0.314 43 V C -0.391 175.617 176.094 -0.143 0.000 1.073 43 V CA -0.187 61.961 62.300 -0.253 0.000 0.956 43 V CB 0.803 32.554 31.823 -0.120 0.000 1.023 43 V HN 1.759 nan 8.190 nan 0.000 0.435 44 A N 2.670 125.354 122.820 -0.227 0.000 3.742 44 A HA 0.784 5.109 4.320 0.007 0.000 0.282 44 A C -0.898 176.592 177.584 -0.157 0.000 1.117 44 A CA -0.305 51.661 52.037 -0.117 0.000 0.624 44 A CB 1.072 20.029 19.000 -0.073 0.000 1.548 44 A HN 1.323 nan 8.150 nan 0.000 0.723 45 N N -0.586 118.038 118.700 -0.127 0.000 2.292 45 N HA 0.420 5.164 4.740 0.007 0.000 0.303 45 N C -1.440 173.995 175.510 -0.125 0.000 1.140 45 N CA -0.381 52.619 53.050 -0.083 0.000 0.788 45 N CB 1.060 39.551 38.487 0.008 0.000 1.361 45 N HN 0.657 nan 8.380 nan 0.000 0.489 46 W N 0.533 121.814 121.300 -0.033 0.000 2.170 46 W HA 0.286 4.950 4.660 0.006 0.000 0.336 46 W C -1.840 174.681 176.519 0.002 0.000 1.283 46 W CA -1.079 56.254 57.345 -0.020 0.000 1.224 46 W CB 0.026 29.470 29.460 -0.026 0.000 1.132 46 W HN 0.347 nan 8.180 nan 0.000 0.571 47 P HA 0.013 nan 4.420 nan 0.000 0.261 47 P C 0.783 178.166 177.300 0.139 0.000 1.183 47 P CA 1.852 65.049 63.100 0.161 0.000 0.761 47 P CB 0.295 32.096 31.700 0.168 0.000 0.785 48 G N 1.392 110.249 108.800 0.094 0.000 2.212 48 G HA2 -0.204 3.761 3.960 0.007 0.000 0.266 48 G HA3 -0.204 3.761 3.960 0.007 0.000 0.266 48 G C 0.147 175.086 174.900 0.066 0.000 0.978 48 G CA 0.351 45.494 45.100 0.071 0.000 0.632 48 G HN 0.722 nan 8.290 nan 0.000 0.537 49 V N -3.396 116.570 119.914 0.088 0.000 3.155 49 V HA 0.917 5.041 4.120 0.007 0.000 0.313 49 V C 1.107 177.248 176.094 0.078 0.000 1.162 49 V CA 0.599 62.943 62.300 0.073 0.000 1.048 49 V CB 1.431 33.297 31.823 0.071 0.000 1.092 49 V HN 0.843 nan 8.190 nan 0.000 0.447 50 T N -2.044 112.545 114.554 0.059 0.000 3.086 50 T HA 0.233 4.587 4.350 0.007 0.000 0.250 50 T C 0.498 175.236 174.700 0.063 0.000 1.074 50 T CA 0.156 62.286 62.100 0.050 0.000 0.988 50 T CB -0.191 68.695 68.868 0.031 0.000 0.988 50 T HN 0.650 nan 8.240 nan 0.000 0.530 51 V N 2.639 122.612 119.914 0.098 0.000 2.529 51 V HA 0.128 4.253 4.120 0.007 0.000 0.292 51 V C 0.693 176.904 176.094 0.195 0.000 1.028 51 V CA -0.587 61.792 62.300 0.131 0.000 1.074 51 V CB 0.455 32.357 31.823 0.131 0.000 0.958 51 V HN 0.558 nan 8.190 nan 0.000 0.481 52 E N 4.690 124.957 120.200 0.112 0.000 2.384 52 E HA 0.153 4.508 4.350 0.007 0.000 0.266 52 E C -0.100 176.502 176.600 0.003 0.000 1.012 52 E CA -0.355 56.058 56.400 0.022 0.000 0.901 52 E CB 0.559 30.246 29.700 -0.023 0.000 0.967 52 E HN 0.638 nan 8.360 nan 0.000 0.435 53 K N 4.426 124.641 120.400 -0.307 0.000 2.274 53 K HA 0.231 4.555 4.320 0.007 0.000 0.262 53 K C -1.053 175.238 176.600 -0.515 0.000 0.961 53 K CA -0.731 55.162 56.287 -0.657 0.000 0.833 53 K CB 1.131 32.787 32.500 -1.407 0.000 1.102 53 K HN 0.321 nan 8.250 nan 0.000 0.436 54 K N 4.070 124.213 120.400 -0.427 0.000 2.274 54 K HA 0.243 4.567 4.320 0.007 0.000 0.262 54 K C -1.159 175.217 176.600 -0.374 0.000 0.961 54 K CA -0.435 55.587 56.287 -0.443 0.000 0.833 54 K CB 1.288 33.497 32.500 -0.485 0.000 1.102 54 K HN 0.679 nan 8.250 nan 0.000 0.436 55 E N 1.507 121.523 120.200 -0.307 0.000 2.343 55 E HA 0.564 4.918 4.350 0.007 0.000 0.270 55 E C -0.745 176.032 176.600 0.295 0.000 0.895 55 E CA -1.227 55.164 56.400 -0.016 0.000 0.767 55 E CB 2.219 31.807 29.700 -0.187 0.000 1.248 55 E HN 0.774 nan 8.360 nan 0.000 0.440 56 G N -0.126 108.855 108.800 0.303 0.000 2.682 56 G HA2 0.624 4.588 3.960 0.007 0.000 0.290 56 G HA3 0.624 4.588 3.960 0.007 0.000 0.290 56 G C -1.233 173.705 174.900 0.064 0.000 1.425 56 G CA -0.573 44.604 45.100 0.128 0.000 0.807 56 G HN 0.418 nan 8.290 nan 0.000 0.482 57 V N -1.922 118.023 119.914 0.051 0.000 2.971 57 V HA 0.947 5.071 4.120 0.007 0.000 0.309 57 V C -0.919 175.249 176.094 0.122 0.000 1.130 57 V CA -1.186 61.132 62.300 0.031 0.000 0.964 57 V CB 1.138 32.975 31.823 0.025 0.000 1.029 57 V HN 1.546 nan 8.190 nan 0.000 0.427 58 F N -0.328 119.622 119.950 0.000 0.000 2.662 58 F HA 0.903 5.435 4.527 0.008 0.000 0.312 58 F C -0.550 175.295 175.800 0.075 0.000 1.113 58 F CA -0.687 57.325 58.000 0.020 0.000 0.951 58 F CB 1.624 40.620 39.000 -0.007 0.000 1.344 58 F HN 0.710 nan 8.300 nan 0.000 0.462 59 T N 1.209 115.923 114.554 0.267 0.000 2.855 59 T HA 0.595 4.950 4.350 0.007 0.000 0.281 59 T C -2.241 172.696 174.700 0.395 0.000 1.007 59 T CA -0.368 61.851 62.100 0.198 0.000 1.009 59 T CB 0.819 69.766 68.868 0.132 0.000 0.983 59 T HN 0.754 nan 8.240 nan 0.000 0.455 60 Y N 3.442 123.861 120.300 0.198 0.000 2.323 60 Y HA 0.358 4.913 4.550 0.008 0.000 0.322 60 Y C 0.151 176.189 175.900 0.231 0.000 1.133 60 Y CA -0.871 57.367 58.100 0.230 0.000 1.093 60 Y CB 0.992 39.636 38.460 0.308 0.000 1.203 60 Y HN 0.882 nan 8.280 nan 0.000 0.427 61 K N 4.775 124.958 120.400 -0.363 0.000 3.071 61 K HA -0.245 4.079 4.320 0.007 0.000 0.262 61 K C 0.929 177.507 176.600 -0.037 0.000 0.977 61 K CA 1.231 57.366 56.287 -0.252 0.000 0.721 61 K CB -1.515 30.766 32.500 -0.364 0.000 1.293 61 K HN 1.452 nan 8.250 nan 0.000 0.475 62 G N -1.490 107.281 108.800 -0.048 0.000 2.199 62 G HA2 -0.352 3.612 3.960 0.007 0.000 0.254 62 G HA3 -0.352 3.612 3.960 0.007 0.000 0.254 62 G C -0.088 174.709 174.900 -0.172 0.000 0.982 62 G CA 0.477 45.496 45.100 -0.135 0.000 0.632 62 G HN 0.351 nan 8.290 nan 0.000 0.529 63 Y N 1.083 121.395 120.300 0.020 0.000 2.320 63 Y HA 0.591 5.146 4.550 0.008 0.000 0.324 63 Y C 0.913 176.826 175.900 0.022 0.000 1.190 63 Y CA 0.036 58.169 58.100 0.055 0.000 1.215 63 Y CB 1.638 40.136 38.460 0.064 0.000 1.221 63 Y HN 0.009 nan 8.280 nan 0.000 0.486 64 T N 4.493 119.135 114.554 0.146 0.000 2.756 64 T HA 0.461 4.815 4.350 0.007 0.000 0.290 64 T C -0.630 174.015 174.700 -0.091 0.000 0.985 64 T CA -0.468 61.634 62.100 0.003 0.000 0.955 64 T CB 0.000 68.873 68.868 0.008 0.000 0.930 64 T HN 0.218 nan 8.240 nan 0.000 0.451 65 I N 4.194 124.547 120.570 -0.360 0.000 2.321 65 I HA 0.309 4.483 4.170 0.007 0.000 0.291 65 I C 0.338 176.244 176.117 -0.352 0.000 0.998 65 I CA -0.568 60.445 61.300 -0.477 0.000 1.227 65 I CB 0.972 38.347 38.000 -1.042 0.000 1.368 65 I HN 0.408 nan 8.210 nan 0.000 0.466 66 N N 6.594 125.216 118.700 -0.130 0.000 2.457 66 N HA 0.323 5.067 4.740 0.007 0.000 0.250 66 N C -1.362 174.170 175.510 0.038 0.000 0.982 66 N CA -0.450 52.587 53.050 -0.022 0.000 0.941 66 N CB 0.736 39.241 38.487 0.029 0.000 1.120 66 N HN 0.402 nan 8.380 nan 0.000 0.505 67 L N 4.578 125.849 121.223 0.081 0.000 2.289 67 L HA 0.578 4.922 4.340 0.007 0.000 0.285 67 L C -1.038 175.987 176.870 0.258 0.000 1.049 67 L CA -0.501 54.447 54.840 0.179 0.000 0.804 67 L CB 0.856 43.023 42.059 0.179 0.000 1.195 67 L HN 0.440 nan 8.230 nan 0.000 0.428 68 I N 4.287 124.976 120.570 0.198 0.000 2.410 68 I HA 0.316 4.490 4.170 0.007 0.000 0.286 68 I C -0.537 175.625 176.117 0.074 0.000 1.009 68 I CA -0.489 60.857 61.300 0.078 0.000 1.111 68 I CB 1.507 39.448 38.000 -0.099 0.000 1.262 68 I HN 0.426 nan 8.210 nan 0.000 0.443 69 D N 6.807 127.191 120.400 -0.027 0.000 2.316 69 D HA 0.354 4.999 4.640 0.007 0.000 0.245 69 D C -0.419 175.883 176.300 0.003 0.000 1.171 69 D CA -0.068 53.883 54.000 -0.082 0.000 0.856 69 D CB 0.734 41.293 40.800 -0.402 0.000 1.090 69 D HN 0.331 nan 8.370 nan 0.000 0.476 70 L N 4.625 125.871 121.223 0.038 0.000 2.418 70 L HA 0.367 4.712 4.340 0.007 0.000 0.265 70 L C -1.794 175.070 176.870 -0.010 0.000 1.143 70 L CA -1.914 52.952 54.840 0.043 0.000 0.809 70 L CB 0.637 42.704 42.059 0.014 0.000 1.124 70 L HN 0.268 nan 8.230 nan 0.000 0.456 71 P HA -0.017 nan 4.420 nan 0.000 0.266 71 P C -0.095 177.153 177.300 -0.086 0.000 1.195 71 P CA -0.099 62.958 63.100 -0.071 0.000 0.768 71 P CB 0.376 32.004 31.700 -0.121 0.000 0.838 72 G N 2.120 110.859 108.800 -0.101 0.000 2.305 72 G HA2 0.396 4.360 3.960 0.007 0.000 0.243 72 G HA3 0.396 4.360 3.960 0.007 0.000 0.243 72 G C -0.351 174.437 174.900 -0.186 0.000 1.288 72 G CA -0.034 44.975 45.100 -0.151 0.000 0.901 72 G HN 0.562 nan 8.290 nan 0.000 0.516 73 T N 0.113 114.551 114.554 -0.193 0.000 2.928 73 T HA 0.349 4.704 4.350 0.007 0.000 0.296 73 T C 0.428 175.039 174.700 -0.148 0.000 1.000 73 T CA -0.753 61.265 62.100 -0.137 0.000 0.989 73 T CB 1.227 70.078 68.868 -0.028 0.000 1.005 73 T HN 0.379 nan 8.240 nan 0.000 0.442 74 Y N 2.274 122.595 120.300 0.036 0.000 2.314 74 Y HA 0.170 4.723 4.550 0.006 0.000 0.293 74 Y C 1.763 177.726 175.900 0.104 0.000 1.129 74 Y CA 0.965 59.092 58.100 0.045 0.000 1.201 74 Y CB 0.128 38.593 38.460 0.007 0.000 0.999 74 Y HN 0.951 nan 8.280 nan 0.000 0.541 75 S N -1.680 114.172 115.700 0.254 0.000 2.656 75 S HA 0.522 4.996 4.470 0.007 0.000 0.273 75 S C -1.166 173.542 174.600 0.179 0.000 1.168 75 S CA -1.007 57.348 58.200 0.260 0.000 0.817 75 S CB 1.049 64.438 63.200 0.315 0.000 1.146 75 S HN 0.025 nan 8.310 nan 0.000 0.475 76 L N 2.003 123.329 121.223 0.173 0.000 2.719 76 L HA 0.520 4.864 4.340 0.007 0.000 0.236 76 L C 1.021 178.000 176.870 0.181 0.000 1.221 76 L CA -0.460 54.475 54.840 0.159 0.000 1.048 76 L CB 0.041 42.190 42.059 0.151 0.000 1.364 76 L HN 0.964 nan 8.230 nan 0.000 0.447 77 G N -0.865 108.038 108.800 0.172 0.000 2.582 77 G HA2 0.091 4.055 3.960 0.007 0.000 0.232 77 G HA3 0.091 4.055 3.960 0.007 0.000 0.232 77 G C -0.889 174.185 174.900 0.290 0.000 1.458 77 G CA 0.035 45.247 45.100 0.187 0.000 1.062 77 G HN 0.290 nan 8.290 nan 0.000 0.566 78 Y N -0.493 119.842 120.300 0.058 0.000 2.779 78 Y HA 0.395 4.949 4.550 0.006 0.000 0.271 78 Y C 1.045 176.963 175.900 0.029 0.000 0.940 78 Y CA -0.721 57.407 58.100 0.047 0.000 1.112 78 Y CB 0.841 39.340 38.460 0.064 0.000 1.200 78 Y HN 0.280 nan 8.280 nan 0.000 0.643 79 S N -0.513 115.198 115.700 0.018 0.000 2.780 79 S HA 0.205 4.679 4.470 0.007 0.000 0.248 79 S C -0.021 174.550 174.600 -0.048 0.000 1.036 79 S CA 0.282 58.477 58.200 -0.008 0.000 1.061 79 S CB 0.358 63.574 63.200 0.027 0.000 1.037 79 S HN 0.381 nan 8.310 nan 0.000 0.584 80 S N 0.105 115.752 115.700 -0.087 0.000 2.564 80 S HA 0.578 5.052 4.470 0.007 0.000 0.274 80 S C 0.416 174.928 174.600 -0.146 0.000 1.124 80 S CA -0.724 57.425 58.200 -0.085 0.000 0.869 80 S CB 1.115 64.293 63.200 -0.037 0.000 1.105 80 S HN -0.029 nan 8.310 nan 0.000 0.472 81 I N 1.330 121.823 120.570 -0.128 0.000 2.286 81 I HA -0.076 4.098 4.170 0.007 0.000 0.248 81 I C 1.413 177.428 176.117 -0.170 0.000 1.115 81 I CA 1.786 62.992 61.300 -0.157 0.000 1.392 81 I CB -0.546 37.389 38.000 -0.107 0.000 1.065 81 I HN 0.784 nan 8.210 nan 0.000 0.418 82 D N 0.508 120.831 120.400 -0.128 0.000 2.117 82 D HA -0.177 4.468 4.640 0.007 0.000 0.197 82 D C 2.127 178.343 176.300 -0.140 0.000 0.987 82 D CA 1.352 55.270 54.000 -0.137 0.000 0.829 82 D CB -0.179 40.569 40.800 -0.087 0.000 0.961 82 D HN 0.516 nan 8.370 nan 0.000 0.460 83 E N 0.406 120.549 120.200 -0.095 0.000 2.152 83 E HA -0.090 4.264 4.350 0.007 0.000 0.192 83 E C 1.970 178.534 176.600 -0.059 0.000 0.983 83 E CA 0.582 56.956 56.400 -0.043 0.000 0.818 83 E CB 0.128 29.841 29.700 0.022 0.000 0.758 83 E HN 0.260 nan 8.360 nan 0.000 0.467 84 K N 0.617 120.894 120.400 -0.205 0.000 2.026 84 K HA -0.117 4.208 4.320 0.007 0.000 0.208 84 K C 2.171 178.682 176.600 -0.148 0.000 1.048 84 K CA 1.059 57.162 56.287 -0.306 0.000 0.929 84 K CB -0.119 32.016 32.500 -0.608 0.000 0.713 84 K HN 0.102 nan 8.250 nan 0.000 0.439 85 I N 1.131 121.541 120.570 -0.267 0.000 2.142 85 I HA -0.297 3.877 4.170 0.007 0.000 0.240 85 I C 2.584 178.444 176.117 -0.428 0.000 1.078 85 I CA 1.246 62.270 61.300 -0.460 0.000 1.343 85 I CB -0.436 37.104 38.000 -0.767 0.000 1.046 85 I HN 0.161 nan 8.210 nan 0.000 0.405 86 A N 0.583 123.226 122.820 -0.296 0.000 1.883 86 A HA -0.257 4.068 4.320 0.007 0.000 0.217 86 A C 2.455 180.043 177.584 0.006 0.000 1.186 86 A CA 1.920 53.870 52.037 -0.145 0.000 0.624 86 A CB -0.670 18.281 19.000 -0.082 0.000 0.822 86 A HN 0.334 nan 8.150 nan 0.000 0.444 87 R N -0.742 119.792 120.500 0.056 0.000 2.073 87 R HA -0.129 4.215 4.340 0.007 0.000 0.229 87 R C 1.536 177.919 176.300 0.138 0.000 1.120 87 R CA 1.495 57.676 56.100 0.135 0.000 0.967 87 R CB -0.295 30.146 30.300 0.235 0.000 0.862 87 R HN 0.444 nan 8.270 nan 0.000 0.436 88 D N -0.441 120.048 120.400 0.148 0.000 2.104 88 D HA -0.223 4.421 4.640 0.007 0.000 0.194 88 D C 1.513 177.872 176.300 0.098 0.000 0.994 88 D CA 1.254 55.331 54.000 0.127 0.000 0.830 88 D CB -0.355 40.518 40.800 0.121 0.000 0.959 88 D HN 0.266 nan 8.370 nan 0.000 0.452 89 Y N 1.007 121.294 120.300 -0.020 0.000 2.200 89 Y HA -0.113 4.441 4.550 0.006 0.000 0.290 89 Y C 2.191 178.120 175.900 0.049 0.000 1.137 89 Y CA 1.232 59.353 58.100 0.036 0.000 1.163 89 Y CB -0.347 38.135 38.460 0.036 0.000 0.988 89 Y HN -0.072 nan 8.280 nan 0.000 0.518 90 L N -0.636 120.625 121.223 0.062 0.000 2.083 90 L HA -0.242 4.102 4.340 0.007 0.000 0.209 90 L C 2.245 179.060 176.870 -0.091 0.000 1.083 90 L CA 1.249 56.079 54.840 -0.016 0.000 0.752 90 L CB -0.454 41.630 42.059 0.041 0.000 0.899 90 L HN 0.296 nan 8.230 nan 0.000 0.433 91 L N -1.093 120.102 121.223 -0.046 0.000 2.249 91 L HA -0.052 4.292 4.340 0.007 0.000 0.207 91 L C 1.732 178.576 176.870 -0.042 0.000 1.090 91 L CA 0.922 55.742 54.840 -0.033 0.000 0.802 91 L CB 0.054 42.147 42.059 0.056 0.000 0.947 91 L HN 0.171 nan 8.230 nan 0.000 0.453 92 K N -0.846 119.518 120.400 -0.062 0.000 2.477 92 K HA 0.230 4.554 4.320 0.007 0.000 0.208 92 K C 0.753 177.292 176.600 -0.101 0.000 1.117 92 K CA -0.123 56.136 56.287 -0.047 0.000 1.039 92 K CB 1.220 33.724 32.500 0.006 0.000 0.937 92 K HN 0.137 nan 8.250 nan 0.000 0.570 93 G N 1.512 110.147 108.800 -0.274 0.000 2.531 93 G HA2 0.059 4.023 3.960 0.007 0.000 0.281 93 G HA3 0.059 4.023 3.960 0.007 0.000 0.281 93 G C -0.119 174.569 174.900 -0.353 0.000 1.382 93 G CA -0.286 44.537 45.100 -0.462 0.000 1.045 93 G HN 0.207 nan 8.290 nan 0.000 0.533 94 D N -1.337 118.889 120.400 -0.289 0.000 2.501 94 D HA 0.352 4.996 4.640 0.007 0.000 0.226 94 D C 0.925 177.209 176.300 -0.027 0.000 1.198 94 D CA -0.197 53.757 54.000 -0.077 0.000 0.830 94 D CB -0.011 40.812 40.800 0.038 0.000 1.014 94 D HN 0.449 nan 8.370 nan 0.000 0.496 95 A N 0.613 123.376 122.820 -0.096 0.000 2.477 95 A HA 0.155 4.479 4.320 0.007 0.000 0.246 95 A C 0.918 178.497 177.584 -0.009 0.000 1.078 95 A CA -0.244 51.819 52.037 0.044 0.000 0.770 95 A CB 0.486 19.561 19.000 0.125 0.000 1.011 95 A HN 0.042 nan 8.150 nan 0.000 0.494 96 D N 0.391 120.796 120.400 0.008 0.000 2.234 96 D HA 0.131 4.775 4.640 0.007 0.000 0.205 96 D C 0.412 176.665 176.300 -0.077 0.000 0.962 96 D CA 1.484 55.465 54.000 -0.031 0.000 0.855 96 D CB -0.055 40.735 40.800 -0.017 0.000 0.951 96 D HN 0.587 nan 8.370 nan 0.000 0.500 97 L N -3.072 118.122 121.223 -0.049 0.000 2.720 97 L HA 0.558 4.902 4.340 0.007 0.000 0.261 97 L C -1.343 175.532 176.870 0.008 0.000 1.046 97 L CA -1.112 53.677 54.840 -0.084 0.000 0.886 97 L CB 2.068 44.022 42.059 -0.175 0.000 1.493 97 L HN -0.374 nan 8.230 nan 0.000 0.407 98 V N 1.641 121.565 119.914 0.016 0.000 2.604 98 V HA 0.561 4.685 4.120 0.007 0.000 0.305 98 V C -0.236 175.905 176.094 0.079 0.000 1.043 98 V CA -0.328 62.014 62.300 0.070 0.000 0.888 98 V CB 1.735 33.598 31.823 0.068 0.000 0.995 98 V HN 0.665 nan 8.190 nan 0.000 0.429 99 I N 5.185 125.813 120.570 0.098 0.000 2.312 99 I HA 0.301 4.475 4.170 0.007 0.000 0.290 99 I C -0.411 175.761 176.117 0.092 0.000 1.008 99 I CA -0.464 60.895 61.300 0.099 0.000 1.226 99 I CB 1.370 39.434 38.000 0.106 0.000 1.371 99 I HN 0.323 nan 8.210 nan 0.000 0.468 100 L N 8.742 130.015 121.223 0.083 0.000 2.283 100 L HA 0.365 4.709 4.340 0.007 0.000 0.287 100 L C -0.418 176.499 176.870 0.078 0.000 1.073 100 L CA -0.247 54.638 54.840 0.074 0.000 0.822 100 L CB 1.278 43.376 42.059 0.065 0.000 1.186 100 L HN 0.251 nan 8.230 nan 0.000 0.436 101 V N 5.783 125.740 119.914 0.071 0.000 2.408 101 V HA 0.492 4.616 4.120 0.007 0.000 0.267 101 V C 0.690 176.822 176.094 0.063 0.000 1.047 101 V CA -0.527 61.815 62.300 0.069 0.000 0.937 101 V CB 0.840 32.701 31.823 0.062 0.000 0.999 101 V HN 0.908 nan 8.190 nan 0.000 0.472 102 A N 3.578 126.443 122.820 0.075 0.000 2.337 102 A HA 0.602 4.927 4.320 0.007 0.000 0.329 102 A C -0.347 177.276 177.584 0.065 0.000 1.146 102 A CA -0.605 51.478 52.037 0.076 0.000 0.800 102 A CB 1.048 20.110 19.000 0.103 0.000 1.220 102 A HN 0.723 nan 8.150 nan 0.000 0.472 103 D N 1.900 122.331 120.400 0.051 0.000 2.336 103 D HA 0.171 4.815 4.640 0.007 0.000 0.249 103 D C 1.537 177.865 176.300 0.047 0.000 1.213 103 D CA 0.722 54.745 54.000 0.038 0.000 0.870 103 D CB 0.915 41.730 40.800 0.025 0.000 1.076 103 D HN 0.474 nan 8.370 nan 0.000 0.483 104 S N 2.201 117.927 115.700 0.045 0.000 2.419 104 S HA -0.138 4.336 4.470 0.007 0.000 0.233 104 S C 1.800 176.449 174.600 0.083 0.000 1.016 104 S CA 0.672 58.914 58.200 0.070 0.000 0.974 104 S CB -0.121 63.058 63.200 -0.036 0.000 0.786 104 S HN 0.337 nan 8.310 nan 0.000 0.492 105 V N 1.759 121.691 119.914 0.030 0.000 2.788 105 V HA 0.140 4.264 4.120 0.007 0.000 0.251 105 V C 1.159 177.244 176.094 -0.016 0.000 1.068 105 V CA 1.399 63.708 62.300 0.014 0.000 1.090 105 V CB -0.943 30.881 31.823 0.002 0.000 0.710 105 V HN 0.667 nan 8.190 nan 0.000 0.467 106 N N 0.325 119.013 118.700 -0.019 0.000 2.765 106 N HA 0.212 4.957 4.740 0.007 0.000 0.277 106 N C -1.570 173.912 175.510 -0.047 0.000 1.750 106 N CA -1.295 51.731 53.050 -0.041 0.000 0.827 106 N CB 1.204 39.683 38.487 -0.013 0.000 1.200 106 N HN 0.083 nan 8.380 nan 0.000 0.494 107 P HA 0.008 nan 4.420 nan 0.000 0.227 107 P C 0.573 177.836 177.300 -0.063 0.000 1.161 107 P CA 0.744 63.794 63.100 -0.084 0.000 0.788 107 P CB 0.709 32.273 31.700 -0.225 0.000 0.822 108 E N 0.522 120.664 120.200 -0.096 0.000 2.038 108 E HA -0.228 4.126 4.350 0.007 0.000 0.195 108 E C 2.290 178.915 176.600 0.043 0.000 1.000 108 E CA 1.476 57.847 56.400 -0.047 0.000 0.803 108 E CB -0.742 28.916 29.700 -0.071 0.000 0.750 108 E HN 0.136 nan 8.360 nan 0.000 0.448 109 Q N 0.095 119.923 119.800 0.048 0.000 2.119 109 Q HA -0.033 4.311 4.340 0.007 0.000 0.201 109 Q C 2.055 178.151 176.000 0.160 0.000 0.972 109 Q CA 1.535 57.402 55.803 0.107 0.000 0.847 109 Q CB -0.209 28.598 28.738 0.115 0.000 0.903 109 Q HN 0.129 nan 8.270 nan 0.000 0.433 110 S N -0.077 115.688 115.700 0.110 0.000 2.370 110 S HA -0.111 4.363 4.470 0.007 0.000 0.226 110 S C 1.718 176.392 174.600 0.122 0.000 1.033 110 S CA 1.259 59.521 58.200 0.104 0.000 1.011 110 S CB -0.289 62.958 63.200 0.078 0.000 0.852 110 S HN 0.395 nan 8.310 nan 0.000 0.457 111 L N -0.419 120.877 121.223 0.123 0.000 2.156 111 L HA -0.072 4.272 4.340 0.007 0.000 0.208 111 L C 2.267 179.230 176.870 0.155 0.000 1.095 111 L CA 1.161 56.078 54.840 0.127 0.000 0.770 111 L CB -0.498 41.628 42.059 0.111 0.000 0.914 111 L HN 0.335 nan 8.230 nan 0.000 0.439 112 Y N 0.657 120.997 120.300 0.067 0.000 2.145 112 Y HA -0.295 4.258 4.550 0.005 0.000 0.286 112 Y C 2.407 178.354 175.900 0.078 0.000 1.145 112 Y CA 1.648 59.794 58.100 0.077 0.000 1.148 112 Y CB -0.092 38.410 38.460 0.069 0.000 0.981 112 Y HN 0.047 nan 8.280 nan 0.000 0.507 113 L N 0.051 121.421 121.223 0.245 0.000 2.042 113 L HA -0.180 4.165 4.340 0.007 0.000 0.210 113 L C 2.242 179.134 176.870 0.038 0.000 1.076 113 L CA 1.757 56.681 54.840 0.139 0.000 0.749 113 L CB -1.156 40.994 42.059 0.152 0.000 0.893 113 L HN 0.448 nan 8.230 nan 0.000 0.432 114 L N -0.772 120.478 121.223 0.046 0.000 2.042 114 L HA -0.213 4.131 4.340 0.007 0.000 0.210 114 L C 2.297 179.147 176.870 -0.032 0.000 1.076 114 L CA 1.893 56.743 54.840 0.016 0.000 0.749 114 L CB -0.665 41.419 42.059 0.041 0.000 0.893 114 L HN 0.317 nan 8.230 nan 0.000 0.432 115 L N -0.699 120.493 121.223 -0.051 0.000 2.083 115 L HA -0.218 4.126 4.340 0.007 0.000 0.209 115 L C 2.551 179.368 176.870 -0.088 0.000 1.083 115 L CA 1.584 56.372 54.840 -0.086 0.000 0.752 115 L CB -0.744 41.250 42.059 -0.110 0.000 0.899 115 L HN 0.393 nan 8.230 nan 0.000 0.433 116 E N 0.342 120.475 120.200 -0.113 0.000 2.077 116 E HA -0.218 4.136 4.350 0.007 0.000 0.193 116 E C 2.248 178.857 176.600 0.014 0.000 0.989 116 E CA 1.265 57.645 56.400 -0.033 0.000 0.800 116 E CB -0.101 29.584 29.700 -0.025 0.000 0.746 116 E HN 0.540 nan 8.360 nan 0.000 0.452 117 I N 0.927 121.486 120.570 -0.019 0.000 2.406 117 I HA -0.213 3.961 4.170 0.007 0.000 0.249 117 I C 2.317 178.404 176.117 -0.049 0.000 1.122 117 I CA 0.647 61.926 61.300 -0.035 0.000 1.431 117 I CB -0.143 37.849 38.000 -0.012 0.000 1.087 117 I HN 0.089 nan 8.210 nan 0.000 0.424 118 L N 0.446 121.620 121.223 -0.081 0.000 2.079 118 L HA -0.158 4.186 4.340 0.007 0.000 0.210 118 L C 1.340 178.246 176.870 0.061 0.000 1.081 118 L CA 1.066 55.821 54.840 -0.141 0.000 0.752 118 L CB -0.546 41.337 42.059 -0.293 0.000 0.896 118 L HN 0.289 nan 8.230 nan 0.000 0.433 122 K N 0.829 121.272 120.400 0.072 0.000 2.166 122 K HA 0.467 4.791 4.320 0.007 0.000 0.245 122 K C 0.008 176.674 176.600 0.110 0.000 0.967 122 K CA -0.763 55.540 56.287 0.028 0.000 0.863 122 K CB 1.590 34.088 32.500 -0.002 0.000 1.107 122 K HN -0.019 nan 8.250 nan 0.000 0.436 123 K N 1.160 121.528 120.400 -0.054 0.000 2.416 123 K HA 0.215 4.539 4.320 0.007 0.000 0.283 123 K C -0.407 176.166 176.600 -0.045 0.000 1.037 123 K CA -0.156 56.020 56.287 -0.185 0.000 0.995 123 K CB 0.494 32.585 32.500 -0.681 0.000 0.938 123 K HN 0.185 nan 8.250 nan 0.000 0.475 124 V N 5.229 125.248 119.914 0.176 0.000 2.709 124 V HA 0.429 4.553 4.120 0.007 0.000 0.308 124 V C -0.277 175.973 176.094 0.260 0.000 1.062 124 V CA -0.900 61.492 62.300 0.153 0.000 0.901 124 V CB 1.831 33.700 31.823 0.077 0.000 1.003 124 V HN 0.604 nan 8.190 nan 0.000 0.425 125 I N 4.450 125.135 120.570 0.192 0.000 2.404 125 I HA 0.415 4.589 4.170 0.007 0.000 0.293 125 I C -0.734 175.454 176.117 0.119 0.000 0.992 125 I CA -0.792 60.617 61.300 0.181 0.000 1.149 125 I CB 1.907 40.013 38.000 0.176 0.000 1.315 125 I HN 0.430 nan 8.210 nan 0.000 0.446 126 L N 7.141 128.426 121.223 0.103 0.000 2.260 126 L HA 0.677 5.022 4.340 0.007 0.000 0.289 126 L C 0.112 177.047 176.870 0.108 0.000 1.057 126 L CA 0.301 55.201 54.840 0.100 0.000 0.811 126 L CB 0.634 42.753 42.059 0.101 0.000 1.184 126 L HN 0.714 nan 8.230 nan 0.000 0.429 130 A N 0.818 123.643 122.820 0.007 0.000 2.832 130 A HA -0.170 4.154 4.320 0.007 0.000 0.280 130 A C 1.253 178.818 177.584 -0.032 0.000 1.464 130 A CA 1.413 53.447 52.037 -0.006 0.000 0.804 130 A CB -2.283 16.717 19.000 -0.001 0.000 1.020 130 A HN 1.154 nan 8.150 nan 0.000 0.563 131 I N 1.000 121.540 120.570 -0.050 0.000 2.567 131 I HA -0.199 3.976 4.170 0.007 0.000 0.257 131 I C 2.100 178.172 176.117 -0.075 0.000 1.184 131 I CA 2.316 63.546 61.300 -0.116 0.000 1.451 131 I CB -0.254 37.662 38.000 -0.140 0.000 1.089 131 I HN 0.640 nan 8.210 nan 0.000 0.441 132 D N -0.246 120.134 120.400 -0.033 0.000 2.183 132 D HA -0.272 4.372 4.640 0.007 0.000 0.203 132 D C 1.840 178.127 176.300 -0.021 0.000 0.969 132 D CA 1.157 55.145 54.000 -0.020 0.000 0.842 132 D CB -0.503 40.293 40.800 -0.006 0.000 0.957 132 D HN 0.594 nan 8.370 nan 0.000 0.484 133 E N 0.984 121.171 120.200 -0.021 0.000 2.072 133 E HA -0.060 4.294 4.350 0.007 0.000 0.190 133 E C 2.215 178.802 176.600 -0.022 0.000 0.982 133 E CA 0.825 57.216 56.400 -0.016 0.000 0.803 133 E CB -0.045 29.649 29.700 -0.010 0.000 0.755 133 E HN 0.255 nan 8.360 nan 0.000 0.453 134 A N 1.679 124.476 122.820 -0.037 0.000 1.883 134 A HA -0.250 4.074 4.320 0.007 0.000 0.217 134 A C 2.037 179.596 177.584 -0.042 0.000 1.186 134 A CA 1.899 53.910 52.037 -0.042 0.000 0.624 134 A CB -0.470 18.480 19.000 -0.083 0.000 0.822 134 A HN 0.174 nan 8.150 nan 0.000 0.444 135 K N -0.147 120.221 120.400 -0.053 0.000 2.044 135 K HA -0.202 4.122 4.320 0.007 0.000 0.210 135 K C 2.042 178.631 176.600 -0.018 0.000 1.049 135 K CA 1.873 58.138 56.287 -0.037 0.000 0.927 135 K CB -0.231 32.251 32.500 -0.029 0.000 0.713 135 K HN 0.463 nan 8.250 nan 0.000 0.443 136 K N 0.221 120.612 120.400 -0.014 0.000 2.152 136 K HA -0.127 4.197 4.320 0.007 0.000 0.206 136 K C 2.217 178.814 176.600 -0.005 0.000 1.048 136 K CA 1.754 58.036 56.287 -0.007 0.000 0.933 136 K CB -0.284 32.213 32.500 -0.006 0.000 0.721 136 K HN 0.367 nan 8.250 nan 0.000 0.447 137 T N -1.723 112.828 114.554 -0.005 0.000 3.072 137 T HA 0.101 4.455 4.350 0.007 0.000 0.266 137 T C 0.992 175.694 174.700 0.003 0.000 1.127 137 T CA 0.432 62.532 62.100 0.000 0.000 1.107 137 T CB -0.326 68.544 68.868 0.003 0.000 0.910 137 T HN 0.395 nan 8.240 nan 0.000 0.513 141 I N 2.881 123.344 120.570 -0.177 0.000 2.362 141 I HA 0.220 4.394 4.170 0.007 0.000 0.289 141 I C -0.510 175.572 176.117 -0.059 0.000 0.994 141 I CA -0.778 60.304 61.300 -0.363 0.000 1.158 141 I CB 1.560 39.226 38.000 -0.557 0.000 1.315 141 I HN 0.511 nan 8.210 nan 0.000 0.451 142 D N 6.344 126.681 120.400 -0.104 0.000 2.396 142 D HA 0.141 4.786 4.640 0.007 0.000 0.225 142 D C 1.053 177.395 176.300 0.069 0.000 1.121 142 D CA -0.172 53.851 54.000 0.038 0.000 0.853 142 D CB 1.031 41.856 40.800 0.042 0.000 1.043 142 D HN 0.447 nan 8.370 nan 0.000 0.500 143 R N 3.255 123.805 120.500 0.083 0.000 2.120 143 R HA -0.217 4.127 4.340 0.007 0.000 0.234 143 R C 1.544 177.845 176.300 0.002 0.000 1.123 143 R CA 1.086 57.148 56.100 -0.063 0.000 0.975 143 R CB -0.202 29.822 30.300 -0.460 0.000 0.866 143 R HN 0.568 nan 8.270 nan 0.000 0.446 144 Y N 1.510 121.775 120.300 -0.059 0.000 2.181 144 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 144 Y C 1.907 177.820 175.900 0.022 0.000 1.146 144 Y CA 1.701 59.784 58.100 -0.029 0.000 1.164 144 Y CB -0.011 38.433 38.460 -0.026 0.000 0.982 144 Y HN 0.059 nan 8.280 nan 0.000 0.515 145 E N 0.470 120.642 120.200 -0.047 0.000 2.106 145 E HA -0.170 4.185 4.350 0.007 0.000 0.192 145 E C 2.338 178.975 176.600 0.062 0.000 0.984 145 E CA 1.324 57.703 56.400 -0.034 0.000 0.806 145 E CB -0.417 29.334 29.700 0.084 0.000 0.750 145 E HN 0.561 nan 8.360 nan 0.000 0.458 146 L N 0.799 122.036 121.223 0.024 0.000 2.017 146 L HA -0.225 4.119 4.340 0.007 0.000 0.208 146 L C 2.658 179.550 176.870 0.036 0.000 1.073 146 L CA 1.290 56.166 54.840 0.060 0.000 0.745 146 L CB -0.412 41.690 42.059 0.072 0.000 0.894 146 L HN 0.115 nan 8.230 nan 0.000 0.432 147 Q N -0.180 119.598 119.800 -0.037 0.000 2.124 147 Q HA -0.257 4.088 4.340 0.007 0.000 0.202 147 Q C 2.201 178.141 176.000 -0.099 0.000 0.977 147 Q CA 1.427 57.196 55.803 -0.057 0.000 0.850 147 Q CB -0.096 28.600 28.738 -0.070 0.000 0.901 147 Q HN 0.395 nan 8.270 nan 0.000 0.429 148 K N 0.147 120.413 120.400 -0.225 0.000 2.026 148 K HA -0.185 4.139 4.320 0.007 0.000 0.208 148 K C 1.528 178.008 176.600 -0.200 0.000 1.048 148 K CA 1.446 57.552 56.287 -0.302 0.000 0.929 148 K CB 0.032 32.195 32.500 -0.561 0.000 0.713 148 K HN 0.263 nan 8.250 nan 0.000 0.439 149 H N -0.646 118.386 119.070 -0.064 0.000 2.512 149 H HA 0.101 4.661 4.556 0.007 0.000 0.279 149 H C 1.334 176.747 175.328 0.142 0.000 0.999 149 H CA 0.978 57.053 56.048 0.044 0.000 1.283 149 H CB 0.381 30.130 29.762 -0.022 0.000 1.421 149 H HN 0.116 nan 8.280 nan 0.000 0.554 150 L N -2.070 119.257 121.223 0.173 0.000 2.575 150 L HA 0.296 4.640 4.340 0.007 0.000 0.228 150 L C 1.410 178.319 176.870 0.066 0.000 1.075 150 L CA 0.441 55.359 54.840 0.129 0.000 0.867 150 L CB 0.501 42.623 42.059 0.105 0.000 1.097 150 L HN 0.383 nan 8.230 nan 0.000 0.485 151 G N 2.079 110.910 108.800 0.051 0.000 2.160 151 G HA2 -0.275 3.689 3.960 0.007 0.000 0.251 151 G HA3 -0.275 3.689 3.960 0.007 0.000 0.251 151 G C 0.144 175.098 174.900 0.089 0.000 1.008 151 G CA 0.748 45.884 45.100 0.060 0.000 0.724 151 G HN 0.476 nan 8.290 nan 0.000 0.514 152 I N -3.932 116.670 120.570 0.053 0.000 3.074 152 I HA 0.794 4.968 4.170 0.007 0.000 0.310 152 I C -2.682 173.438 176.117 0.005 0.000 1.153 152 I CA -3.427 57.911 61.300 0.064 0.000 0.993 152 I CB 1.877 39.940 38.000 0.105 0.000 1.237 152 I HN -0.150 nan 8.210 nan 0.000 0.443 153 P HA 0.241 nan 4.420 nan 0.000 0.268 153 P C -0.969 176.337 177.300 0.010 0.000 1.205 153 P CA -0.122 62.955 63.100 -0.038 0.000 0.771 153 P CB 0.943 32.609 31.700 -0.058 0.000 0.858 154 V N 3.919 123.821 119.914 -0.019 0.000 2.638 154 V HA 0.392 4.516 4.120 0.007 0.000 0.306 154 V C -0.253 175.804 176.094 -0.062 0.000 1.052 154 V CA -0.595 61.701 62.300 -0.005 0.000 0.885 154 V CB 2.366 34.186 31.823 -0.006 0.000 0.999 154 V HN 0.201 nan 8.190 nan 0.000 0.424 155 V N 4.587 124.504 119.914 0.005 0.000 2.531 155 V HA 0.522 4.647 4.120 0.007 0.000 0.301 155 V C -0.743 175.448 176.094 0.162 0.000 1.034 155 V CA -0.646 61.649 62.300 -0.008 0.000 0.865 155 V CB 1.812 33.644 31.823 0.015 0.000 0.995 155 V HN 0.616 nan 8.190 nan 0.000 0.424 156 F N 3.312 123.264 119.950 0.003 0.000 2.438 156 F HA 0.599 5.121 4.527 -0.007 0.000 0.356 156 F C 0.910 176.710 175.800 0.001 0.000 1.099 156 F CA -0.645 57.357 58.000 0.003 0.000 1.185 156 F CB 1.212 40.209 39.000 -0.005 0.000 1.115 156 F HN 0.625 nan 8.300 nan 0.000 0.526 157 T N -0.810 113.855 114.554 0.184 0.000 2.906 157 T HA 0.679 5.033 4.350 0.007 0.000 0.295 157 T C -0.721 174.011 174.700 0.053 0.000 1.075 157 T CA -0.971 61.184 62.100 0.092 0.000 1.005 157 T CB 1.983 70.886 68.868 0.060 0.000 1.136 157 T HN 0.505 nan 8.240 nan 0.000 0.498 158 S N 0.237 115.957 115.700 0.032 0.000 2.614 158 S HA 0.470 4.945 4.470 0.007 0.000 0.288 158 S C 0.647 175.252 174.600 0.007 0.000 1.137 158 S CA -0.700 57.510 58.200 0.016 0.000 0.992 158 S CB 1.495 64.703 63.200 0.013 0.000 1.026 158 S HN 0.692 nan 8.310 nan 0.000 0.486 159 S N 3.110 118.814 115.700 0.007 0.000 2.561 159 S HA 0.009 4.483 4.470 0.007 0.000 0.225 159 S C 1.523 176.124 174.600 0.001 0.000 0.977 159 S CA 0.400 58.601 58.200 0.001 0.000 0.926 159 S CB 0.050 63.257 63.200 0.010 0.000 0.769 159 S HN 0.590 nan 8.310 nan 0.000 0.533 160 V N 1.698 121.614 119.914 0.003 0.000 2.426 160 V HA -0.055 4.070 4.120 0.007 0.000 0.242 160 V C 2.694 178.789 176.094 0.002 0.000 1.036 160 V CA 1.923 64.225 62.300 0.003 0.000 1.044 160 V CB -0.665 31.160 31.823 0.004 0.000 0.688 160 V HN 0.675 nan 8.190 nan 0.000 0.462 161 T N -3.229 111.327 114.554 0.003 0.000 3.037 161 T HA 0.300 4.654 4.350 0.007 0.000 0.252 161 T C 1.579 176.280 174.700 0.002 0.000 1.073 161 T CA 1.133 63.236 62.100 0.004 0.000 1.091 161 T CB 0.810 69.682 68.868 0.008 0.000 0.935 161 T HN 0.943 nan 8.240 nan 0.000 0.488 162 G N 1.500 110.299 108.800 -0.002 0.000 2.175 162 G HA2 -0.273 3.691 3.960 0.007 0.000 0.244 162 G HA3 -0.273 3.691 3.960 0.007 0.000 0.244 162 G C -0.112 174.787 174.900 -0.002 0.000 0.982 162 G CA 0.203 45.298 45.100 -0.009 0.000 0.641 162 G HN 0.929 nan 8.290 nan 0.000 0.527 163 E N 0.357 120.564 120.200 0.013 0.000 2.608 163 E HA 0.331 4.685 4.350 0.007 0.000 0.259 163 E C 1.659 178.277 176.600 0.031 0.000 0.951 163 E CA 1.215 57.632 56.400 0.028 0.000 0.945 163 E CB -0.362 29.366 29.700 0.047 0.000 0.916 163 E HN 1.657 nan 8.360 nan 0.000 0.477 164 G N 3.883 112.699 108.800 0.027 0.000 2.245 164 G HA2 -0.329 3.635 3.960 0.007 0.000 0.264 164 G HA3 -0.329 3.635 3.960 0.007 0.000 0.264 164 G C 0.817 175.707 174.900 -0.017 0.000 0.985 164 G CA 0.485 45.598 45.100 0.021 0.000 0.625 164 G HN 0.542 nan 8.290 nan 0.000 0.536 165 L N -0.074 121.127 121.223 -0.036 0.000 2.046 165 L HA -0.033 4.311 4.340 0.007 0.000 0.208 165 L C 2.821 179.612 176.870 -0.131 0.000 1.077 165 L CA 1.817 56.603 54.840 -0.089 0.000 0.747 165 L CB -0.434 41.563 42.059 -0.103 0.000 0.896 165 L HN 0.192 nan 8.230 nan 0.000 0.432 166 E N 0.290 120.435 120.200 -0.091 0.000 2.107 166 E HA -0.179 4.175 4.350 0.007 0.000 0.191 166 E C 2.007 178.539 176.600 -0.115 0.000 0.982 166 E CA 0.915 57.254 56.400 -0.101 0.000 0.809 166 E CB -0.116 29.592 29.700 0.014 0.000 0.756 166 E HN 0.559 nan 8.360 nan 0.000 0.459 167 E N 0.732 120.897 120.200 -0.057 0.000 2.110 167 E HA -0.182 4.172 4.350 0.007 0.000 0.193 167 E C 2.102 178.661 176.600 -0.069 0.000 0.988 167 E CA 0.646 57.020 56.400 -0.044 0.000 0.804 167 E CB -0.134 29.549 29.700 -0.027 0.000 0.745 167 E HN 0.043 nan 8.360 nan 0.000 0.458 168 L N 1.720 122.895 121.223 -0.080 0.000 2.046 168 L HA -0.175 4.169 4.340 0.007 0.000 0.208 168 L C 1.838 178.642 176.870 -0.110 0.000 1.077 168 L CA 1.860 56.661 54.840 -0.064 0.000 0.747 168 L CB -0.181 41.850 42.059 -0.047 0.000 0.896 168 L HN -0.104 nan 8.230 nan 0.000 0.432 169 K N -0.598 119.651 120.400 -0.252 0.000 2.063 169 K HA -0.247 4.078 4.320 0.007 0.000 0.208 169 K C 2.055 178.384 176.600 -0.452 0.000 1.048 169 K CA 1.605 57.632 56.287 -0.434 0.000 0.928 169 K CB -0.193 31.740 32.500 -0.946 0.000 0.713 169 K HN 0.306 nan 8.250 nan 0.000 0.442 170 E N 1.620 121.611 120.200 -0.350 0.000 2.058 170 E HA -0.178 4.176 4.350 0.007 0.000 0.194 170 E C 1.555 178.164 176.600 0.014 0.000 0.997 170 E CA 1.663 58.065 56.400 0.003 0.000 0.801 170 E CB 0.120 29.872 29.700 0.086 0.000 0.746 170 E HN 0.150 nan 8.360 nan 0.000 0.450 171 K N -0.083 120.311 120.400 -0.010 0.000 2.097 171 K HA -0.061 4.264 4.320 0.007 0.000 0.205 171 K C 2.284 178.927 176.600 0.072 0.000 1.050 171 K CA 1.237 57.541 56.287 0.029 0.000 0.938 171 K CB -0.198 32.316 32.500 0.023 0.000 0.718 171 K HN 0.235 nan 8.250 nan 0.000 0.442 172 I N 1.205 121.799 120.570 0.040 0.000 2.118 172 I HA -0.307 3.868 4.170 0.007 0.000 0.241 172 I C 2.452 178.566 176.117 -0.005 0.000 1.070 172 I CA 1.533 62.859 61.300 0.044 0.000 1.327 172 I CB -0.555 37.470 38.000 0.042 0.000 1.034 172 I HN 0.024 nan 8.210 nan 0.000 0.405 173 V N -1.660 118.212 119.914 -0.069 0.000 2.548 173 V HA -0.202 3.922 4.120 0.007 0.000 0.249 173 V C 2.261 178.261 176.094 -0.155 0.000 1.055 173 V CA 1.784 63.932 62.300 -0.253 0.000 1.065 173 V CB -0.827 30.731 31.823 -0.442 0.000 0.681 173 V HN 0.513 nan 8.190 nan 0.000 0.462 174 E N -0.597 119.589 120.200 -0.023 0.000 2.051 174 E HA -0.252 4.102 4.350 0.007 0.000 0.192 174 E C 2.182 178.843 176.600 0.101 0.000 0.991 174 E CA 1.620 58.035 56.400 0.025 0.000 0.799 174 E CB -0.321 29.397 29.700 0.031 0.000 0.748 174 E HN 0.683 nan 8.360 nan 0.000 0.449 175 Y N 0.752 121.033 120.300 -0.031 0.000 2.263 175 Y HA 0.027 4.582 4.550 0.007 0.000 0.292 175 Y C 2.090 177.981 175.900 -0.015 0.000 1.130 175 Y CA 0.957 59.050 58.100 -0.013 0.000 1.179 175 Y CB -0.754 37.708 38.460 0.003 0.000 0.998 175 Y HN 0.138 nan 8.280 nan 0.000 0.532 176 A N -0.113 122.752 122.820 0.075 0.000 2.019 176 A HA -0.210 4.114 4.320 0.007 0.000 0.219 176 A C 2.097 179.693 177.584 0.020 0.000 1.164 176 A CA 1.656 53.679 52.037 -0.023 0.000 0.644 176 A CB -0.556 18.413 19.000 -0.051 0.000 0.805 176 A HN 0.614 nan 8.150 nan 0.000 0.449 177 Q N -0.159 119.667 119.800 0.044 0.000 2.311 177 Q HA -0.009 4.335 4.340 0.007 0.000 0.203 177 Q C 0.102 176.148 176.000 0.077 0.000 0.954 177 Q CA 0.293 56.133 55.803 0.062 0.000 0.885 177 Q CB 0.009 28.781 28.738 0.058 0.000 0.963 177 Q HN 0.319 nan 8.270 nan 0.000 0.471 178 K N 1.579 122.049 120.400 0.116 0.000 2.414 178 K HA -0.001 4.323 4.320 0.007 0.000 0.272 178 K C 0.606 177.256 176.600 0.084 0.000 0.993 178 K CA 0.120 56.481 56.287 0.123 0.000 0.964 178 K CB 0.332 32.968 32.500 0.227 0.000 0.925 178 K HN 0.102 nan 8.250 nan 0.000 0.487 179 N N 0.440 119.177 118.700 0.062 0.000 2.354 179 N HA -0.071 4.673 4.740 0.007 0.000 0.179 179 N C 0.756 176.284 175.510 0.030 0.000 1.021 179 N CA 0.730 53.803 53.050 0.038 0.000 0.887 179 N CB 0.139 38.643 38.487 0.029 0.000 0.974 179 N HN 0.757 nan 8.380 nan 0.000 0.437 180 T N -2.151 112.432 114.554 0.047 0.000 2.831 180 T HA 0.594 4.948 4.350 0.007 0.000 0.287 180 T C 0.219 174.966 174.700 0.079 0.000 1.070 180 T CA -1.071 61.047 62.100 0.030 0.000 1.010 180 T CB 1.390 70.264 68.868 0.010 0.000 1.264 180 T HN 0.070 nan 8.240 nan 0.000 0.532 181 I N 0.383 120.964 120.570 0.019 0.000 2.638 181 I HA 0.301 4.475 4.170 0.007 0.000 0.286 181 I C 1.021 177.175 176.117 0.061 0.000 1.088 181 I CA -0.849 60.484 61.300 0.055 0.000 1.397 181 I CB 0.474 38.338 38.000 -0.227 0.000 1.414 181 I HN 0.643 nan 8.210 nan 0.000 0.566 182 L N 3.962 125.281 121.223 0.160 0.000 2.023 182 L HA -0.066 4.278 4.340 0.007 0.000 0.205 182 L C 1.844 178.727 176.870 0.023 0.000 1.073 182 L CA 0.810 55.661 54.840 0.018 0.000 0.745 182 L CB -0.900 41.093 42.059 -0.111 0.000 0.900 182 L HN 0.798 nan 8.230 nan 0.000 0.435 183 H N 0.179 119.296 119.070 0.077 0.000 2.548 183 H HA 0.546 5.107 4.556 0.008 0.000 0.366 183 H C -0.323 175.027 175.328 0.037 0.000 1.433 183 H CA -0.482 55.595 56.048 0.048 0.000 1.443 183 H CB 1.355 31.154 29.762 0.062 0.000 1.594 183 H HN -0.012 nan 8.280 nan 0.000 0.608 187 L N 5.541 126.594 121.223 -0.283 0.000 2.265 187 L HA 0.525 4.869 4.340 0.007 0.000 0.288 187 L C 0.097 176.623 176.870 -0.574 0.000 1.058 187 L CA 0.112 54.642 54.840 -0.517 0.000 0.809 187 L CB 0.764 42.401 42.059 -0.703 0.000 1.179 187 L HN 0.416 nan 8.230 nan 0.000 0.429 188 D N 3.555 123.728 120.400 -0.380 0.000 2.346 188 D HA -0.025 4.619 4.640 0.007 0.000 0.260 188 D C -0.028 176.111 176.300 -0.269 0.000 1.252 188 D CA 0.297 54.160 54.000 -0.228 0.000 0.895 188 D CB 0.410 41.150 40.800 -0.101 0.000 1.097 188 D HN 0.439 nan 8.370 nan 0.000 0.489 189 Y N 2.223 122.521 120.300 -0.003 0.000 2.461 189 Y HA 0.312 4.866 4.550 0.008 0.000 0.277 189 Y C 1.532 177.447 175.900 0.025 0.000 1.182 189 Y CA 0.476 58.581 58.100 0.010 0.000 1.276 189 Y CB 0.162 38.622 38.460 0.000 0.000 1.087 189 Y HN 0.623 nan 8.280 nan 0.000 0.519 190 G N 0.295 109.166 108.800 0.120 0.000 2.663 190 G HA2 -0.253 3.711 3.960 0.007 0.000 0.686 190 G HA3 -0.253 3.711 3.960 0.007 0.000 0.686 190 G C 0.268 175.221 174.900 0.089 0.000 1.246 190 G CA -0.171 44.984 45.100 0.093 0.000 0.795 190 G HN 0.180 nan 8.290 nan 0.000 0.627 191 E N 0.583 120.823 120.200 0.067 0.000 2.070 191 E HA -0.204 4.150 4.350 0.007 0.000 0.197 191 E C 2.447 179.087 176.600 0.067 0.000 1.004 191 E CA 2.700 59.135 56.400 0.058 0.000 0.805 191 E CB -0.136 29.591 29.700 0.046 0.000 0.744 191 E HN 0.762 nan 8.360 nan 0.000 0.451 192 K N -0.585 119.863 120.400 0.080 0.000 2.057 192 K HA -0.057 4.267 4.320 0.007 0.000 0.206 192 K C 1.924 178.587 176.600 0.106 0.000 1.050 192 K CA 1.634 57.978 56.287 0.096 0.000 0.935 192 K CB -0.542 32.023 32.500 0.108 0.000 0.715 192 K HN 0.077 nan 8.250 nan 0.000 0.439 193 V N 1.739 121.720 119.914 0.112 0.000 2.379 193 V HA -0.149 3.975 4.120 0.007 0.000 0.245 193 V C 2.302 178.404 176.094 0.013 0.000 1.044 193 V CA 1.822 64.149 62.300 0.046 0.000 1.036 193 V CB -0.471 31.395 31.823 0.071 0.000 0.664 193 V HN 0.371 nan 8.190 nan 0.000 0.453 194 E N 0.080 120.321 120.200 0.069 0.000 2.160 194 E HA -0.199 4.155 4.350 0.007 0.000 0.195 194 E C 2.453 179.073 176.600 0.033 0.000 0.991 194 E CA 1.586 58.022 56.400 0.060 0.000 0.810 194 E CB -0.455 29.287 29.700 0.070 0.000 0.742 194 E HN 0.547 nan 8.360 nan 0.000 0.466 195 S N 0.475 116.196 115.700 0.034 0.000 2.368 195 S HA -0.140 4.335 4.470 0.007 0.000 0.224 195 S C 1.723 176.333 174.600 0.017 0.000 1.029 195 S CA 0.903 59.121 58.200 0.030 0.000 0.988 195 S CB 0.093 63.317 63.200 0.039 0.000 0.838 195 S HN 0.120 nan 8.310 nan 0.000 0.462 196 E N 1.040 121.237 120.200 -0.006 0.000 2.106 196 E HA -0.037 4.317 4.350 0.007 0.000 0.192 196 E C 2.070 178.647 176.600 -0.038 0.000 0.984 196 E CA 0.844 57.221 56.400 -0.038 0.000 0.806 196 E CB -0.437 29.179 29.700 -0.140 0.000 0.750 196 E HN 0.600 nan 8.360 nan 0.000 0.458 197 I N 1.190 121.733 120.570 -0.045 0.000 2.179 197 I HA -0.259 3.915 4.170 0.007 0.000 0.242 197 I C 2.637 178.761 176.117 0.011 0.000 1.088 197 I CA 1.076 62.365 61.300 -0.019 0.000 1.357 197 I CB -0.267 37.729 38.000 -0.007 0.000 1.051 197 I HN 0.000 nan 8.210 nan 0.000 0.409 198 K N 1.701 122.112 120.400 0.017 0.000 2.063 198 K HA -0.208 4.116 4.320 0.007 0.000 0.208 198 K C 2.017 178.635 176.600 0.030 0.000 1.048 198 K CA 1.727 58.029 56.287 0.024 0.000 0.928 198 K CB -0.109 32.406 32.500 0.025 0.000 0.713 198 K HN 0.272 nan 8.250 nan 0.000 0.442 199 K N 0.023 120.442 120.400 0.031 0.000 2.097 199 K HA -0.078 4.247 4.320 0.007 0.000 0.206 199 K C 2.074 178.709 176.600 0.058 0.000 1.049 199 K CA 1.158 57.473 56.287 0.046 0.000 0.933 199 K CB -0.023 32.501 32.500 0.041 0.000 0.717 199 K HN -0.073 nan 8.250 nan 0.000 0.442 200 V N 1.602 121.533 119.914 0.029 0.000 2.358 200 V HA -0.225 3.899 4.120 0.007 0.000 0.246 200 V C 1.912 178.027 176.094 0.036 0.000 1.047 200 V CA 1.727 64.030 62.300 0.005 0.000 1.035 200 V CB -0.386 31.435 31.823 -0.004 0.000 0.658 200 V HN 0.319 nan 8.190 nan 0.000 0.452 201 E N 0.445 120.661 120.200 0.028 0.000 2.058 201 E HA -0.246 4.108 4.350 0.007 0.000 0.194 201 E C 2.114 178.724 176.600 0.017 0.000 0.997 201 E CA 1.622 58.030 56.400 0.013 0.000 0.801 201 E CB -0.266 29.444 29.700 0.017 0.000 0.746 201 E HN 0.555 nan 8.360 nan 0.000 0.450 202 N N 0.412 119.134 118.700 0.036 0.000 2.104 202 N HA -0.171 4.573 4.740 0.007 0.000 0.190 202 N C 1.494 177.025 175.510 0.035 0.000 1.024 202 N CA 0.825 53.892 53.050 0.028 0.000 0.853 202 N CB -0.414 38.096 38.487 0.037 0.000 1.008 202 N HN 0.128 nan 8.380 nan 0.000 0.424 203 F N 0.832 120.739 119.950 -0.073 0.000 2.216 203 F HA 0.033 4.564 4.527 0.007 0.000 0.300 203 F C 1.431 177.159 175.800 -0.119 0.000 1.085 203 F CA 1.060 59.008 58.000 -0.088 0.000 1.326 203 F CB 0.099 39.041 39.000 -0.098 0.000 1.027 203 F HN -0.032 nan 8.300 nan 0.000 0.497 204 L N 0.677 121.920 121.223 0.032 0.000 2.667 204 L HA 0.142 4.486 4.340 0.007 0.000 0.232 204 L C 2.211 179.006 176.870 -0.125 0.000 1.138 204 L CA -0.008 54.778 54.840 -0.091 0.000 0.921 204 L CB -0.447 41.516 42.059 -0.161 0.000 1.180 204 L HN 0.105 nan 8.230 nan 0.000 0.487 205 R N 0.780 121.221 120.500 -0.100 0.000 2.133 205 R HA -0.230 4.114 4.340 0.007 0.000 0.247 205 R C 1.165 177.410 176.300 -0.092 0.000 1.151 205 R CA 2.151 58.201 56.100 -0.082 0.000 0.971 205 R CB -0.736 29.523 30.300 -0.067 0.000 0.866 205 R HN 0.409 nan 8.270 nan 0.000 0.447 206 D N 0.333 120.661 120.400 -0.121 0.000 2.354 206 D HA 0.003 4.647 4.640 0.007 0.000 0.209 206 D C -0.161 176.076 176.300 -0.105 0.000 1.015 206 D CA 0.169 54.104 54.000 -0.109 0.000 0.867 206 D CB 0.009 40.734 40.800 -0.124 0.000 0.933 206 D HN 0.054 nan 8.370 nan 0.000 0.520 207 K N 0.756 121.082 120.400 -0.123 0.000 2.326 207 K HA 0.343 4.667 4.320 0.007 0.000 0.275 207 K C 0.534 177.082 176.600 -0.087 0.000 1.018 207 K CA -0.149 56.070 56.287 -0.113 0.000 0.962 207 K CB 0.372 32.782 32.500 -0.149 0.000 0.953 207 K HN 0.159 nan 8.250 nan 0.000 0.475 208 K N 4.322 124.684 120.400 -0.064 0.000 2.180 208 K HA 0.233 4.557 4.320 0.007 0.000 0.250 208 K C 0.394 176.977 176.600 -0.029 0.000 1.135 208 K CA -0.115 56.147 56.287 -0.041 0.000 1.037 208 K CB -0.949 31.534 32.500 -0.028 0.000 1.624 208 K HN 0.489 nan 8.250 nan 0.000 0.382 209 L N 0.746 121.949 121.223 -0.033 0.000 2.395 209 L HA 0.460 4.804 4.340 0.007 0.000 0.269 209 L C 1.953 178.854 176.870 0.052 0.000 1.133 209 L CA -0.577 54.269 54.840 0.010 0.000 0.812 209 L CB 1.277 43.327 42.059 -0.016 0.000 1.125 209 L HN 0.684 nan 8.230 nan 0.000 0.452 210 R N 2.506 123.062 120.500 0.093 0.000 2.334 210 R HA 0.353 4.697 4.340 0.007 0.000 0.220 210 R C -0.129 176.233 176.300 0.103 0.000 0.917 210 R CA 0.371 56.517 56.100 0.076 0.000 1.073 210 R CB -0.462 29.874 30.300 0.060 0.000 1.056 210 R HN 0.556 nan 8.270 nan 0.000 0.506 211 I N 0.055 120.726 120.570 0.168 0.000 2.894 211 I HA 0.281 4.455 4.170 0.007 0.000 0.302 211 I C -1.274 174.955 176.117 0.185 0.000 1.188 211 I CA -1.943 59.463 61.300 0.177 0.000 1.014 211 I CB 2.302 40.472 38.000 0.283 0.000 1.242 211 I HN 0.445 nan 8.210 nan 0.000 0.430 212 N N 7.293 126.074 118.700 0.134 0.000 2.407 212 N HA 0.188 4.932 4.740 0.007 0.000 0.250 212 N C -2.118 173.501 175.510 0.181 0.000 1.236 212 N CA -0.608 52.514 53.050 0.119 0.000 0.879 212 N CB 0.335 38.871 38.487 0.083 0.000 1.088 212 N HN 0.389 nan 8.380 nan 0.000 0.450 213 P HA -0.239 nan 4.420 nan 0.000 0.218 213 P C 1.079 178.463 177.300 0.140 0.000 1.148 213 P CA 1.290 64.451 63.100 0.102 0.000 0.822 213 P CB 0.139 31.851 31.700 0.020 0.000 0.784 214 R N -0.818 119.753 120.500 0.118 0.000 2.070 214 R HA -0.201 4.143 4.340 0.007 0.000 0.233 214 R C 2.565 178.921 176.300 0.093 0.000 1.137 214 R CA 1.383 57.542 56.100 0.098 0.000 0.945 214 R CB -1.087 29.269 30.300 0.094 0.000 0.845 214 R HN 0.062 nan 8.270 nan 0.000 0.430 215 Y N 0.275 120.578 120.300 0.005 0.000 2.165 215 Y HA -0.273 4.281 4.550 0.006 0.000 0.286 215 Y C 1.903 177.694 175.900 -0.182 0.000 1.155 215 Y CA 1.946 59.990 58.100 -0.093 0.000 1.164 215 Y CB -0.540 37.863 38.460 -0.096 0.000 0.978 215 Y HN 0.134 nan 8.280 nan 0.000 0.513 216 F N 0.493 120.372 119.950 -0.118 0.000 2.069 216 F HA -0.242 4.289 4.527 0.007 0.000 0.298 216 F C 2.422 178.132 175.800 -0.149 0.000 1.113 216 F CA 1.864 59.778 58.000 -0.142 0.000 1.214 216 F CB -1.022 38.057 39.000 0.131 0.000 0.978 216 F HN 0.113 nan 8.300 nan 0.000 0.474 217 A N 0.351 123.313 122.820 0.236 0.000 1.908 217 A HA -0.163 4.161 4.320 0.007 0.000 0.218 217 A C 2.315 179.888 177.584 -0.019 0.000 1.181 217 A CA 1.852 53.990 52.037 0.168 0.000 0.627 217 A CB -1.234 17.816 19.000 0.085 0.000 0.818 217 A HN 0.487 nan 8.150 nan 0.000 0.445 218 L N -0.620 120.484 121.223 -0.197 0.000 2.012 218 L HA -0.234 4.110 4.340 0.007 0.000 0.210 218 L C 2.561 179.206 176.870 -0.374 0.000 1.073 218 L CA 1.599 56.238 54.840 -0.336 0.000 0.748 218 L CB -0.404 41.416 42.059 -0.399 0.000 0.891 218 L HN 0.243 nan 8.230 nan 0.000 0.431 219 K N -0.712 119.361 120.400 -0.543 0.000 2.103 219 K HA -0.183 4.141 4.320 0.007 0.000 0.204 219 K C 1.984 178.475 176.600 -0.182 0.000 1.052 219 K CA 1.348 57.334 56.287 -0.502 0.000 0.945 219 K CB -0.725 31.186 32.500 -0.981 0.000 0.722 219 K HN 0.310 nan 8.250 nan 0.000 0.443 220 Y N 2.018 122.200 120.300 -0.196 0.000 2.114 220 Y HA -0.159 4.395 4.550 0.007 0.000 0.284 220 Y C 1.997 177.923 175.900 0.043 0.000 1.143 220 Y CA 1.412 59.528 58.100 0.027 0.000 1.135 220 Y CB -0.541 37.987 38.460 0.114 0.000 0.980 220 Y HN -0.109 nan 8.280 nan 0.000 0.499 221 L N 0.353 121.407 121.223 -0.280 0.000 2.127 221 L HA -0.210 4.135 4.340 0.007 0.000 0.211 221 L C 2.430 179.166 176.870 -0.222 0.000 1.089 221 L CA 1.725 56.314 54.840 -0.418 0.000 0.757 221 L CB -0.780 40.960 42.059 -0.531 0.000 0.899 221 L HN 0.457 nan 8.230 nan 0.000 0.434 222 S N -0.845 114.737 115.700 -0.197 0.000 2.593 222 S HA 0.175 4.649 4.470 0.007 0.000 0.217 222 S C 1.421 175.917 174.600 -0.173 0.000 0.966 222 S CA 0.237 58.356 58.200 -0.135 0.000 0.914 222 S CB 0.267 63.384 63.200 -0.138 0.000 0.776 222 S HN 0.524 nan 8.310 nan 0.000 0.523 223 G N 1.449 110.093 108.800 -0.260 0.000 2.176 223 G HA2 -0.291 3.674 3.960 0.007 0.000 0.252 223 G HA3 -0.291 3.674 3.960 0.007 0.000 0.252 223 G C -0.300 174.537 174.900 -0.106 0.000 1.024 223 G CA 0.102 44.987 45.100 -0.358 0.000 0.755 223 G HN 0.747 nan 8.290 nan 0.000 0.507 224 D N -0.169 120.225 120.400 -0.010 0.000 2.493 224 D HA 0.351 4.995 4.640 0.007 0.000 0.240 224 D C 0.036 176.414 176.300 0.129 0.000 1.142 224 D CA -0.953 53.083 54.000 0.060 0.000 0.872 224 D CB 0.864 41.700 40.800 0.060 0.000 1.173 224 D HN 0.114 nan 8.370 nan 0.000 0.467 225 P HA -0.192 nan 4.420 nan 0.000 0.216 225 P C 0.833 178.190 177.300 0.095 0.000 1.153 225 P CA 1.144 64.339 63.100 0.158 0.000 0.858 225 P CB 0.154 31.982 31.700 0.214 0.000 0.789 226 E N -1.593 118.579 120.200 -0.046 0.000 2.033 226 E HA -0.101 4.253 4.350 0.007 0.000 0.189 226 E C 1.705 178.123 176.600 -0.303 0.000 0.979 226 E CA 0.787 57.002 56.400 -0.308 0.000 0.802 226 E CB -0.435 28.750 29.700 -0.857 0.000 0.763 226 E HN 0.105 nan 8.360 nan 0.000 0.449 227 F N -0.334 119.467 119.950 -0.249 0.000 2.259 227 F HA -0.076 4.455 4.527 0.008 0.000 0.298 227 F C 2.212 177.946 175.800 -0.110 0.000 1.088 227 F CA 0.933 58.712 58.000 -0.367 0.000 1.358 227 F CB -0.326 38.344 39.000 -0.549 0.000 1.040 227 F HN 0.190 nan 8.300 nan 0.000 0.505 228 Y N 0.511 120.863 120.300 0.085 0.000 2.163 228 Y HA -0.216 4.338 4.550 0.007 0.000 0.288 228 Y C 2.508 178.503 175.900 0.158 0.000 1.136 228 Y CA 1.602 59.796 58.100 0.157 0.000 1.147 228 Y CB -0.787 37.678 38.460 0.007 0.000 0.987 228 Y HN -0.097 nan 8.280 nan 0.000 0.509 229 S N -0.038 115.638 115.700 -0.041 0.000 2.368 229 S HA -0.215 4.259 4.470 0.007 0.000 0.225 229 S C 1.866 176.408 174.600 -0.096 0.000 1.030 229 S CA 1.518 59.639 58.200 -0.131 0.000 0.999 229 S CB -0.372 62.808 63.200 -0.032 0.000 0.844 229 S HN 0.546 nan 8.310 nan 0.000 0.459 230 E N 1.333 121.496 120.200 -0.061 0.000 2.072 230 E HA -0.048 4.307 4.350 0.007 0.000 0.191 230 E C 2.077 178.754 176.600 0.129 0.000 0.985 230 E CA 1.433 57.837 56.400 0.006 0.000 0.801 230 E CB -0.948 28.722 29.700 -0.050 0.000 0.750 230 E HN 0.386 nan 8.360 nan 0.000 0.452 231 G N 0.204 109.121 108.800 0.195 0.000 2.476 231 G HA2 -0.264 3.700 3.960 0.007 0.000 0.218 231 G HA3 -0.264 3.700 3.960 0.007 0.000 0.218 231 G C 1.728 176.597 174.900 -0.052 0.000 1.164 231 G CA 1.267 46.454 45.100 0.145 0.000 0.768 231 G HN 0.269 nan 8.290 nan 0.000 0.560 232 V N 0.794 120.659 119.914 -0.082 0.000 2.343 232 V HA -0.168 3.956 4.120 0.007 0.000 0.247 232 V C 2.771 178.834 176.094 -0.052 0.000 1.051 232 V CA 2.219 64.453 62.300 -0.109 0.000 1.036 232 V CB -0.432 31.258 31.823 -0.223 0.000 0.654 232 V HN 0.379 nan 8.190 nan 0.000 0.451 233 K N -0.045 120.334 120.400 -0.035 0.000 2.097 233 K HA -0.097 4.228 4.320 0.007 0.000 0.206 233 K C 1.944 178.555 176.600 0.019 0.000 1.049 233 K CA 1.249 57.532 56.287 -0.007 0.000 0.933 233 K CB -0.278 32.219 32.500 -0.006 0.000 0.717 233 K HN 0.373 nan 8.250 nan 0.000 0.442 234 L N -0.473 120.771 121.223 0.035 0.000 2.551 234 L HA -0.017 4.327 4.340 0.007 0.000 0.228 234 L C 1.269 178.233 176.870 0.156 0.000 1.153 234 L CA 0.707 55.585 54.840 0.065 0.000 0.851 234 L CB -0.026 42.062 42.059 0.047 0.000 0.959 234 L HN 0.552 nan 8.230 nan 0.000 0.451 235 G N -0.646 108.223 108.800 0.116 0.000 2.205 235 G HA2 -0.196 3.768 3.960 0.007 0.000 0.180 235 G HA3 -0.196 3.768 3.960 0.007 0.000 0.180 235 G C 0.190 175.091 174.900 0.003 0.000 1.004 235 G CA -0.580 44.636 45.100 0.193 0.000 0.670 235 G HN 0.111 nan 8.290 nan 0.000 0.496 236 L N 1.940 122.986 121.223 -0.294 0.000 2.461 236 L HA 0.364 4.708 4.340 0.007 0.000 0.272 236 L C -1.510 175.247 176.870 -0.188 0.000 1.197 236 L CA -1.638 52.850 54.840 -0.587 0.000 0.836 236 L CB 0.386 41.984 42.059 -0.768 0.000 1.105 236 L HN -0.031 nan 8.230 nan 0.000 0.477 237 P HA 0.096 nan 4.420 nan 0.000 0.272 237 P C -0.851 176.539 177.300 0.150 0.000 1.223 237 P CA -0.426 62.696 63.100 0.035 0.000 0.784 237 P CB 0.449 32.174 31.700 0.041 0.000 0.923 238 E N 0.823 121.095 120.200 0.119 0.000 2.398 238 E HA 0.175 4.529 4.350 0.007 0.000 0.263 238 E C -0.365 176.367 176.600 0.221 0.000 1.046 238 E CA -0.062 56.459 56.400 0.203 0.000 0.908 238 E CB 0.224 30.015 29.700 0.152 0.000 0.963 238 E HN 0.339 nan 8.360 nan 0.000 0.431 239 L N 1.690 123.083 121.223 0.283 0.000 2.346 239 L HA 0.267 4.611 4.340 0.007 0.000 0.274 239 L C 0.351 177.218 176.870 -0.005 0.000 1.007 239 L CA -0.925 53.963 54.840 0.081 0.000 0.818 239 L CB 1.833 43.867 42.059 -0.041 0.000 1.284 239 L HN 0.565 nan 8.230 nan 0.000 0.424 240 S N 0.167 115.851 115.700 -0.027 0.000 2.576 240 S HA -0.016 4.458 4.470 0.007 0.000 0.272 240 S C 0.914 175.446 174.600 -0.114 0.000 1.352 240 S CA -0.158 58.010 58.200 -0.053 0.000 1.021 240 S CB 1.041 64.211 63.200 -0.050 0.000 0.887 240 S HN 0.828 nan 8.310 nan 0.000 0.542 241 E N 0.899 121.036 120.200 -0.104 0.000 2.118 241 E HA -0.217 4.137 4.350 0.007 0.000 0.195 241 E C 1.568 178.086 176.600 -0.136 0.000 0.992 241 E CA 1.598 57.920 56.400 -0.129 0.000 0.804 241 E CB -0.144 29.502 29.700 -0.090 0.000 0.741 241 E HN 0.839 nan 8.360 nan 0.000 0.458 242 E N 0.595 120.724 120.200 -0.119 0.000 2.077 242 E HA -0.169 4.185 4.350 0.007 0.000 0.193 242 E C 1.905 178.389 176.600 -0.193 0.000 0.989 242 E CA 1.205 57.525 56.400 -0.132 0.000 0.800 242 E CB -0.000 29.635 29.700 -0.108 0.000 0.746 242 E HN 0.315 nan 8.360 nan 0.000 0.452 243 E N 0.162 120.235 120.200 -0.211 0.000 2.072 243 E HA -0.121 4.234 4.350 0.007 0.000 0.191 243 E C 2.181 178.587 176.600 -0.324 0.000 0.985 243 E CA 0.618 56.815 56.400 -0.339 0.000 0.801 243 E CB -0.030 29.541 29.700 -0.215 0.000 0.750 243 E HN 0.157 nan 8.360 nan 0.000 0.452 244 R N 0.469 120.846 120.500 -0.206 0.000 2.073 244 R HA -0.105 4.239 4.340 0.007 0.000 0.234 244 R C 2.462 178.674 176.300 -0.147 0.000 1.134 244 R CA 1.154 57.144 56.100 -0.184 0.000 0.952 244 R CB -0.301 29.805 30.300 -0.323 0.000 0.850 244 R HN 0.178 nan 8.270 nan 0.000 0.433 245 I N -0.095 120.381 120.570 -0.157 0.000 2.226 245 I HA -0.203 3.971 4.170 0.007 0.000 0.245 245 I C 2.533 178.577 176.117 -0.123 0.000 1.100 245 I CA 1.485 62.712 61.300 -0.121 0.000 1.374 245 I CB -0.653 37.282 38.000 -0.109 0.000 1.057 245 I HN 0.343 nan 8.210 nan 0.000 0.413 246 G N 0.096 108.779 108.800 -0.195 0.000 2.421 246 G HA2 -0.261 3.703 3.960 0.007 0.000 0.216 246 G HA3 -0.261 3.703 3.960 0.007 0.000 0.216 246 G C 1.445 176.238 174.900 -0.178 0.000 1.171 246 G CA 0.663 45.627 45.100 -0.226 0.000 0.775 246 G HN 0.231 nan 8.290 nan 0.000 0.543 247 Y N 0.550 120.787 120.300 -0.106 0.000 2.145 247 Y HA -0.046 4.508 4.550 0.007 0.000 0.286 247 Y C 2.886 178.707 175.900 -0.132 0.000 1.145 247 Y CA 1.250 59.275 58.100 -0.125 0.000 1.148 247 Y CB -0.691 37.673 38.460 -0.160 0.000 0.981 247 Y HN 0.136 nan 8.280 nan 0.000 0.507 248 R N 0.136 120.652 120.500 0.026 0.000 2.091 248 R HA -0.173 4.171 4.340 0.007 0.000 0.238 248 R C 1.864 178.164 176.300 -0.000 0.000 1.136 248 R CA 1.398 57.486 56.100 -0.020 0.000 0.959 248 R CB -0.726 29.550 30.300 -0.040 0.000 0.856 248 R HN 0.225 nan 8.270 nan 0.000 0.437 249 L N -0.233 120.987 121.223 -0.005 0.000 2.027 249 L HA -0.111 4.233 4.340 0.007 0.000 0.206 249 L C 2.018 178.911 176.870 0.039 0.000 1.074 249 L CA 1.309 56.154 54.840 0.009 0.000 0.745 249 L CB -0.783 41.266 42.059 -0.017 0.000 0.898 249 L HN 0.214 nan 8.230 nan 0.000 0.433 250 L N -0.722 120.526 121.223 0.042 0.000 2.012 250 L HA -0.220 4.125 4.340 0.007 0.000 0.210 250 L C 2.478 179.421 176.870 0.122 0.000 1.073 250 L CA 1.814 56.704 54.840 0.083 0.000 0.748 250 L CB -1.042 41.079 42.059 0.102 0.000 0.891 250 L HN 0.215 nan 8.230 nan 0.000 0.431 251 I N -0.681 119.911 120.570 0.036 0.000 2.202 251 I HA -0.266 3.908 4.170 0.007 0.000 0.242 251 I C 2.599 178.817 176.117 0.168 0.000 1.091 251 I CA 1.165 62.448 61.300 -0.028 0.000 1.368 251 I CB -0.419 37.389 38.000 -0.319 0.000 1.058 251 I HN 0.180 nan 8.210 nan 0.000 0.410 252 A N 0.509 123.416 122.820 0.145 0.000 1.902 252 A HA -0.231 4.093 4.320 0.007 0.000 0.217 252 A C 2.413 180.151 177.584 0.257 0.000 1.181 252 A CA 1.567 53.758 52.037 0.258 0.000 0.623 252 A CB -0.487 18.638 19.000 0.208 0.000 0.818 252 A HN 0.253 nan 8.150 nan 0.000 0.443 253 K N -0.209 120.293 120.400 0.169 0.000 2.057 253 K HA -0.205 4.119 4.320 0.007 0.000 0.207 253 K C 2.236 178.935 176.600 0.165 0.000 1.049 253 K CA 1.822 58.193 56.287 0.139 0.000 0.931 253 K CB -0.226 32.330 32.500 0.095 0.000 0.714 253 K HN 0.315 nan 8.250 nan 0.000 0.440 254 R N 1.456 122.078 120.500 0.203 0.000 2.081 254 R HA -0.046 4.298 4.340 0.007 0.000 0.235 254 R C 2.097 178.499 176.300 0.169 0.000 1.131 254 R CA 1.692 57.900 56.100 0.179 0.000 0.960 254 R CB -0.109 30.321 30.300 0.217 0.000 0.856 254 R HN 0.146 nan 8.270 nan 0.000 0.436 255 K N -0.245 120.289 120.400 0.223 0.000 2.057 255 K HA -0.098 4.226 4.320 0.007 0.000 0.207 255 K C 2.243 179.001 176.600 0.264 0.000 1.049 255 K CA 1.648 58.043 56.287 0.182 0.000 0.931 255 K CB -0.115 32.420 32.500 0.059 0.000 0.714 255 K HN 0.176 nan 8.250 nan 0.000 0.440 256 R N 1.027 121.708 120.500 0.302 0.000 2.092 256 R HA -0.150 4.194 4.340 0.007 0.000 0.231 256 R C 2.325 178.714 176.300 0.148 0.000 1.119 256 R CA 1.680 57.923 56.100 0.238 0.000 0.970 256 R CB -0.153 30.241 30.300 0.156 0.000 0.864 256 R HN 0.477 nan 8.270 nan 0.000 0.440 257 E N -0.426 119.856 120.200 0.138 0.000 2.152 257 E HA -0.225 4.129 4.350 0.007 0.000 0.192 257 E C 1.623 178.285 176.600 0.104 0.000 0.983 257 E CA 0.928 57.385 56.400 0.096 0.000 0.818 257 E CB -0.420 29.331 29.700 0.085 0.000 0.758 257 E HN 0.371 nan 8.360 nan 0.000 0.467 258 Y N 1.973 122.290 120.300 0.029 0.000 2.200 258 Y HA -0.158 4.399 4.550 0.011 0.000 0.290 258 Y C 2.289 178.200 175.900 0.018 0.000 1.137 258 Y CA 1.288 59.397 58.100 0.016 0.000 1.163 258 Y CB -0.137 38.322 38.460 -0.002 0.000 0.988 258 Y HN -0.122 nan 8.280 nan 0.000 0.518 259 V N 0.589 120.583 119.914 0.133 0.000 2.287 259 V HA -0.342 3.782 4.120 0.007 0.000 0.248 259 V C 2.112 178.173 176.094 -0.055 0.000 1.053 259 V CA 2.407 64.737 62.300 0.050 0.000 1.027 259 V CB -0.631 31.268 31.823 0.126 0.000 0.646 259 V HN 0.436 nan 8.190 nan 0.000 0.447 260 E N -0.112 120.066 120.200 -0.036 0.000 2.110 260 E HA -0.230 4.124 4.350 0.007 0.000 0.193 260 E C 2.197 178.732 176.600 -0.108 0.000 0.988 260 E CA 1.264 57.626 56.400 -0.064 0.000 0.804 260 E CB -0.282 29.399 29.700 -0.032 0.000 0.745 260 E HN 0.670 nan 8.360 nan 0.000 0.458 261 N N 0.687 119.294 118.700 -0.156 0.000 2.171 261 N HA -0.128 4.616 4.740 0.007 0.000 0.184 261 N C 1.934 177.250 175.510 -0.323 0.000 1.021 261 N CA 0.859 53.781 53.050 -0.214 0.000 0.854 261 N CB 0.231 38.575 38.487 -0.238 0.000 0.994 261 N HN -0.020 nan 8.380 nan 0.000 0.426 262 V N 1.112 120.773 119.914 -0.422 0.000 2.332 262 V HA -0.182 3.942 4.120 0.007 0.000 0.248 262 V C 2.460 178.466 176.094 -0.146 0.000 1.055 262 V CA 1.150 63.194 62.300 -0.428 0.000 1.038 262 V CB -0.328 31.326 31.823 -0.281 0.000 0.651 262 V HN 0.161 nan 8.190 nan 0.000 0.450 263 V N -0.388 119.479 119.914 -0.079 0.000 2.358 263 V HA -0.231 3.893 4.120 0.007 0.000 0.246 263 V C 2.418 178.554 176.094 0.070 0.000 1.047 263 V CA 1.827 64.125 62.300 -0.003 0.000 1.035 263 V CB -0.667 31.013 31.823 -0.238 0.000 0.658 263 V HN 0.539 nan 8.190 nan 0.000 0.452 264 K N -0.302 120.080 120.400 -0.030 0.000 2.097 264 K HA -0.157 4.167 4.320 0.007 0.000 0.206 264 K C 2.128 178.728 176.600 -0.001 0.000 1.049 264 K CA 1.265 57.544 56.287 -0.013 0.000 0.933 264 K CB -0.128 32.347 32.500 -0.041 0.000 0.717 264 K HN 0.436 nan 8.250 nan 0.000 0.442 265 E N 0.002 120.159 120.200 -0.070 0.000 2.170 265 E HA -0.045 4.310 4.350 0.007 0.000 0.191 265 E C 1.631 178.219 176.600 -0.020 0.000 0.981 265 E CA 0.781 57.136 56.400 -0.075 0.000 0.830 265 E CB 0.222 29.782 29.700 -0.235 0.000 0.775 265 E HN 0.279 nan 8.360 nan 0.000 0.470 266 A N -0.281 122.543 122.820 0.008 0.000 2.252 266 A HA 0.252 4.576 4.320 0.007 0.000 0.213 266 A C 0.416 177.895 177.584 -0.176 0.000 1.188 266 A CA -0.149 51.860 52.037 -0.048 0.000 0.863 266 A CB 0.258 19.214 19.000 -0.073 0.000 0.893 266 A HN 0.025 nan 8.150 nan 0.000 0.495 267 F N -0.911 119.025 119.950 -0.023 0.000 2.532 267 F HA 0.717 5.256 4.527 0.020 0.000 0.321 267 F C 0.390 176.182 175.800 -0.013 0.000 1.089 267 F CA -0.284 57.707 58.000 -0.015 0.000 0.926 267 F CB 2.133 41.116 39.000 -0.028 0.000 1.168 267 F HN 0.137 nan 8.300 nan 0.000 0.459 268 A N 0.000 122.909 122.820 0.148 0.000 2.254 268 A HA 0.000 4.324 4.320 0.007 0.000 0.244 268 A CA 0.000 52.090 52.037 0.087 0.000 0.836 268 A CB 0.000 19.029 19.000 0.049 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486