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 1o92_1_A DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 17 G C 0.000 174.868 174.900 -0.054 0.000 0.946 17 G CA 0.000 45.087 45.100 -0.023 0.000 0.502 18 A N 0.537 123.324 122.820 -0.055 0.000 2.592 18 A HA 0.401 4.720 4.320 -0.001 0.000 0.234 18 A C 0.189 177.827 177.584 0.089 0.000 1.049 18 A CA 1.517 53.533 52.037 -0.034 0.000 0.874 18 A CB -0.215 18.810 19.000 0.040 0.000 0.896 18 A HN 1.978 nan 8.150 nan 0.000 0.466 19 F N -0.818 119.213 119.950 0.135 0.000 2.793 19 F HA 0.604 5.131 4.527 -0.001 0.000 0.316 19 F C -1.062 174.848 175.800 0.184 0.000 1.147 19 F CA -1.673 56.393 58.000 0.109 0.000 0.930 19 F CB 0.222 39.264 39.000 0.069 0.000 1.277 19 F HN 0.948 nan 8.300 nan 0.000 0.443 20 M N 1.967 121.914 119.600 0.579 0.000 2.716 20 M HA 0.909 5.388 4.480 -0.001 0.000 0.307 20 M C -2.111 174.332 176.300 0.238 0.000 1.223 20 M CA -0.634 54.958 55.300 0.486 0.000 0.871 20 M CB 3.125 35.855 32.600 0.217 0.000 1.739 20 M HN 0.701 nan 8.290 nan 0.000 0.475 21 F N -0.392 119.648 119.950 0.150 0.000 2.619 21 F HA 0.734 5.261 4.527 -0.001 0.000 0.308 21 F C -1.355 174.478 175.800 0.055 0.000 1.097 21 F CA 0.007 57.950 58.000 -0.094 0.000 0.953 21 F CB 2.717 41.495 39.000 -0.370 0.000 1.287 21 F HN 0.794 nan 8.300 nan 0.000 0.446 22 T N 2.182 116.711 114.554 -0.042 0.000 2.900 22 T HA 0.731 5.081 4.350 -0.001 0.000 0.295 22 T C -1.253 173.546 174.700 0.166 0.000 1.044 22 T CA -0.764 61.382 62.100 0.077 0.000 0.995 22 T CB 1.886 70.704 68.868 -0.082 0.000 1.072 22 T HN 0.504 nan 8.240 nan 0.000 0.473 23 S N 1.064 116.885 115.700 0.202 0.000 2.579 23 S HA 0.673 5.143 4.470 -0.001 0.000 0.272 23 S C -1.214 173.445 174.600 0.098 0.000 1.141 23 S CA -1.085 57.227 58.200 0.186 0.000 0.843 23 S CB 2.143 65.500 63.200 0.262 0.000 1.122 23 S HN 0.905 nan 8.310 nan 0.000 0.468 24 E N -0.384 119.852 120.200 0.061 0.000 2.433 24 E HA 0.837 5.186 4.350 -0.001 0.000 0.273 24 E C -1.080 175.530 176.600 0.018 0.000 0.950 24 E CA -0.850 55.574 56.400 0.041 0.000 0.796 24 E CB 2.012 31.732 29.700 0.033 0.000 1.330 24 E HN 0.395 nan 8.360 nan 0.000 0.455 25 S N -0.019 115.711 115.700 0.051 0.000 2.565 25 S HA 0.586 5.056 4.470 -0.001 0.000 0.269 25 S C -1.573 173.086 174.600 0.098 0.000 1.153 25 S CA -0.257 58.008 58.200 0.108 0.000 0.835 25 S CB 1.580 64.906 63.200 0.209 0.000 1.122 25 S HN 1.026 nan 8.310 nan 0.000 0.462 26 V N 0.855 120.813 119.914 0.073 0.000 2.962 26 V HA 1.011 5.130 4.120 -0.001 0.000 0.313 26 V C 0.699 176.829 176.094 0.059 0.000 1.099 26 V CA -0.265 62.053 62.300 0.029 0.000 0.971 26 V CB 1.028 32.715 31.823 -0.227 0.000 1.028 26 V HN 1.113 nan 8.190 nan 0.000 0.430 27 G N 0.916 109.789 108.800 0.122 0.000 2.621 27 G HA2 0.379 4.338 3.960 -0.001 0.000 0.271 27 G HA3 0.379 4.338 3.960 -0.001 0.000 0.271 27 G C 0.276 175.170 174.900 -0.010 0.000 1.236 27 G CA -0.111 45.041 45.100 0.086 0.000 0.958 27 G HN 0.932 nan 8.290 nan 0.000 0.512 28 E N -0.316 119.847 120.200 -0.062 0.000 2.409 28 E HA -0.041 4.308 4.350 -0.001 0.000 0.198 28 E C 2.251 178.901 176.600 0.083 0.000 1.024 28 E CA 0.669 57.041 56.400 -0.046 0.000 0.861 28 E CB 0.084 29.779 29.700 -0.009 0.000 0.788 28 E HN 0.507 nan 8.360 nan 0.000 0.521 29 G N 0.160 109.042 108.800 0.136 0.000 2.777 29 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.211 29 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.211 29 G C 0.438 175.515 174.900 0.295 0.000 1.149 29 G CA -0.299 44.972 45.100 0.284 0.000 0.785 29 G HN 0.253 nan 8.290 nan 0.000 0.536 30 H N 1.519 120.679 119.070 0.149 0.000 2.964 30 H HA 0.058 4.614 4.556 -0.001 0.000 0.328 30 H C -1.360 174.028 175.328 0.101 0.000 1.030 30 H CA -1.118 55.014 56.048 0.140 0.000 1.445 30 H CB 1.727 31.553 29.762 0.106 0.000 1.449 30 H HN -0.048 nan 8.280 nan 0.000 0.581 31 P HA -0.218 nan 4.420 nan 0.000 0.217 31 P C 1.014 178.339 177.300 0.041 0.000 1.162 31 P CA 1.646 64.699 63.100 -0.078 0.000 0.901 31 P CB 0.359 31.964 31.700 -0.159 0.000 0.793 32 D N -1.063 119.438 120.400 0.168 0.000 2.117 32 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 32 D C 1.828 178.223 176.300 0.158 0.000 0.987 32 D CA 1.254 55.371 54.000 0.196 0.000 0.829 32 D CB -0.485 40.474 40.800 0.265 0.000 0.961 32 D HN 0.067 nan 8.370 nan 0.000 0.460 33 K N 0.368 120.895 120.400 0.212 0.000 2.288 33 K HA 0.093 4.413 4.320 -0.001 0.000 0.201 33 K C 2.003 178.643 176.600 0.066 0.000 1.048 33 K CA 0.142 56.491 56.287 0.104 0.000 0.956 33 K CB -0.163 32.378 32.500 0.069 0.000 0.746 33 K HN 0.206 nan 8.250 nan 0.000 0.461 34 I N -0.427 120.182 120.570 0.064 0.000 2.252 34 I HA -0.328 3.842 4.170 -0.001 0.000 0.245 34 I C 1.763 177.883 176.117 0.005 0.000 1.102 34 I CA 0.857 62.164 61.300 0.012 0.000 1.385 34 I CB -0.249 37.712 38.000 -0.065 0.000 1.064 34 I HN 0.153 nan 8.210 nan 0.000 0.414 35 C N 0.458 119.770 119.300 0.020 0.000 2.440 35 C HA -0.133 4.327 4.460 -0.001 0.000 0.278 35 C C 2.430 177.441 174.990 0.035 0.000 1.295 35 C CA 0.452 59.484 59.018 0.024 0.000 1.738 35 C CB -0.941 26.816 27.740 0.028 0.000 1.987 35 C HN 0.510 nan 8.230 nan 0.000 0.492 36 D N 0.408 120.836 120.400 0.047 0.000 2.117 36 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 36 D C 2.304 178.641 176.300 0.061 0.000 0.987 36 D CA 1.300 55.336 54.000 0.061 0.000 0.829 36 D CB -0.394 40.453 40.800 0.078 0.000 0.961 36 D HN 0.626 nan 8.370 nan 0.000 0.460 37 Q N 0.055 119.882 119.800 0.046 0.000 2.049 37 Q HA -0.033 4.307 4.340 -0.001 0.000 0.198 37 Q C 2.541 178.565 176.000 0.039 0.000 0.971 37 Q CA 0.664 56.491 55.803 0.039 0.000 0.833 37 Q CB 0.075 28.830 28.738 0.029 0.000 0.896 37 Q HN 0.316 nan 8.270 nan 0.000 0.434 38 I N 0.493 121.084 120.570 0.034 0.000 2.208 38 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 38 I C 2.222 178.376 176.117 0.061 0.000 1.097 38 I CA 0.922 62.247 61.300 0.042 0.000 1.363 38 I CB -0.220 37.800 38.000 0.032 0.000 1.051 38 I HN 0.109 nan 8.210 nan 0.000 0.413 39 S N 0.246 115.977 115.700 0.052 0.000 2.368 39 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 39 S C 1.583 176.219 174.600 0.060 0.000 1.030 39 S CA 1.309 59.539 58.200 0.049 0.000 0.999 39 S CB -0.249 62.969 63.200 0.030 0.000 0.844 39 S HN 0.430 nan 8.310 nan 0.000 0.459 40 D N 1.282 121.725 120.400 0.073 0.000 2.277 40 D HA 0.148 4.788 4.640 -0.001 0.000 0.208 40 D C 1.988 178.359 176.300 0.119 0.000 0.962 40 D CA 0.768 54.831 54.000 0.104 0.000 0.865 40 D CB -0.238 40.643 40.800 0.136 0.000 0.939 40 D HN 0.368 nan 8.370 nan 0.000 0.510 41 A N 0.391 123.263 122.820 0.087 0.000 1.930 41 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 41 A C 2.401 180.050 177.584 0.108 0.000 1.175 41 A CA 0.852 52.933 52.037 0.073 0.000 0.627 41 A CB -0.473 18.552 19.000 0.042 0.000 0.815 41 A HN 0.139 nan 8.150 nan 0.000 0.443 42 V N -0.212 119.784 119.914 0.137 0.000 2.548 42 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 42 V C 2.420 178.652 176.094 0.230 0.000 1.055 42 V CA 1.662 64.089 62.300 0.211 0.000 1.065 42 V CB -0.640 31.329 31.823 0.244 0.000 0.681 42 V HN 0.582 nan 8.190 nan 0.000 0.462 43 L N 0.499 121.813 121.223 0.152 0.000 2.056 43 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 43 L C 2.009 179.015 176.870 0.227 0.000 1.078 43 L CA 2.011 56.938 54.840 0.145 0.000 0.749 43 L CB -0.921 41.188 42.059 0.085 0.000 0.901 43 L HN 0.252 nan 8.230 nan 0.000 0.433 44 D N 0.211 120.737 120.400 0.211 0.000 2.097 44 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 44 D C 2.225 178.603 176.300 0.130 0.000 0.989 44 D CA 1.660 55.765 54.000 0.175 0.000 0.827 44 D CB -0.364 40.505 40.800 0.114 0.000 0.966 44 D HN 0.464 nan 8.370 nan 0.000 0.456 45 A N 0.308 123.193 122.820 0.109 0.000 2.032 45 A HA -0.233 4.087 4.320 -0.001 0.000 0.221 45 A C 1.874 179.451 177.584 -0.010 0.000 1.165 45 A CA 1.477 53.531 52.037 0.029 0.000 0.645 45 A CB -0.664 18.330 19.000 -0.010 0.000 0.807 45 A HN 0.399 nan 8.150 nan 0.000 0.453 46 H N -1.959 117.133 119.070 0.036 0.000 2.418 46 H HA 0.069 4.625 4.556 -0.001 0.000 0.300 46 H C 1.752 177.120 175.328 0.067 0.000 1.041 46 H CA 1.013 57.087 56.048 0.044 0.000 1.364 46 H CB 0.059 29.860 29.762 0.065 0.000 1.439 46 H HN 0.364 nan 8.280 nan 0.000 0.540 47 L N 1.563 122.919 121.223 0.221 0.000 2.131 47 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 47 L C 2.196 179.126 176.870 0.100 0.000 1.092 47 L CA 1.465 56.414 54.840 0.181 0.000 0.759 47 L CB -0.426 41.762 42.059 0.215 0.000 0.903 47 L HN 0.109 nan 8.230 nan 0.000 0.435 48 K N -0.929 119.510 120.400 0.066 0.000 2.209 48 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 48 K C 1.707 178.313 176.600 0.010 0.000 1.048 48 K CA 1.133 57.435 56.287 0.025 0.000 0.940 48 K CB -0.045 32.457 32.500 0.004 0.000 0.729 48 K HN 0.488 nan 8.250 nan 0.000 0.451 49 Q N -0.491 119.313 119.800 0.006 0.000 2.280 49 Q HA 0.035 4.374 4.340 -0.001 0.000 0.228 49 Q C -0.532 175.481 176.000 0.021 0.000 0.857 49 Q CA 0.059 55.859 55.803 -0.006 0.000 0.939 49 Q CB 1.014 29.723 28.738 -0.049 0.000 1.114 49 Q HN 0.027 nan 8.270 nan 0.000 0.514 50 D N -0.293 120.141 120.400 0.058 0.000 2.474 50 D HA 0.142 4.782 4.640 -0.001 0.000 0.234 50 D C -2.480 173.896 176.300 0.127 0.000 1.323 50 D CA -1.567 52.484 54.000 0.085 0.000 0.915 50 D CB 1.292 42.150 40.800 0.097 0.000 1.487 50 D HN -0.233 nan 8.370 nan 0.000 0.524 51 P HA 0.036 nan 4.420 nan 0.000 0.234 51 P C 0.080 177.511 177.300 0.219 0.000 1.162 51 P CA 0.890 64.066 63.100 0.126 0.000 0.759 51 P CB 0.137 31.864 31.700 0.045 0.000 0.813 52 N N -1.408 117.417 118.700 0.208 0.000 2.187 52 N HA 0.208 4.947 4.740 -0.001 0.000 0.212 52 N C 0.116 175.731 175.510 0.174 0.000 1.152 52 N CA -0.309 52.890 53.050 0.249 0.000 0.872 52 N CB 0.200 38.781 38.487 0.156 0.000 1.025 52 N HN -0.020 nan 8.380 nan 0.000 0.514 53 A N 0.970 123.894 122.820 0.174 0.000 2.546 53 A HA 0.106 4.426 4.320 -0.001 0.000 0.243 53 A C 0.144 177.738 177.584 0.016 0.000 1.063 53 A CA 0.457 52.565 52.037 0.120 0.000 0.757 53 A CB 0.204 19.322 19.000 0.196 0.000 0.991 53 A HN 0.041 nan 8.150 nan 0.000 0.503 54 K N 1.902 122.279 120.400 -0.040 0.000 2.268 54 K HA 0.477 4.797 4.320 -0.001 0.000 0.276 54 K C -0.947 175.569 176.600 -0.140 0.000 1.080 54 K CA 0.062 56.278 56.287 -0.118 0.000 0.910 54 K CB 1.087 33.530 32.500 -0.095 0.000 1.163 54 K HN 0.369 nan 8.250 nan 0.000 0.465 55 V N 2.101 121.912 119.914 -0.172 0.000 2.417 55 V HA 0.756 4.876 4.120 -0.001 0.000 0.291 55 V C -0.409 175.591 176.094 -0.158 0.000 1.024 55 V CA -0.941 61.252 62.300 -0.178 0.000 0.861 55 V CB 1.607 33.329 31.823 -0.169 0.000 0.985 55 V HN 0.717 nan 8.190 nan 0.000 0.436 56 A N 4.296 127.036 122.820 -0.132 0.000 3.007 56 A HA 0.669 4.989 4.320 -0.001 0.000 0.314 56 A C -0.407 177.123 177.584 -0.090 0.000 1.153 56 A CA -0.329 51.642 52.037 -0.109 0.000 0.780 56 A CB 0.525 19.464 19.000 -0.101 0.000 1.258 56 A HN 1.189 nan 8.150 nan 0.000 0.460 57 C N 0.715 119.969 119.300 -0.077 0.000 2.971 57 C HA 1.022 5.481 4.460 -0.001 0.000 0.310 57 C C -0.738 174.228 174.990 -0.040 0.000 1.285 57 C CA -0.553 58.429 59.018 -0.059 0.000 1.593 57 C CB 1.418 29.127 27.740 -0.052 0.000 2.076 57 C HN 1.008 nan 8.230 nan 0.000 0.472 58 E N 0.590 120.771 120.200 -0.032 0.000 2.413 58 E HA 0.749 5.098 4.350 -0.001 0.000 0.277 58 E C -1.347 175.247 176.600 -0.010 0.000 0.958 58 E CA -0.422 55.967 56.400 -0.019 0.000 0.779 58 E CB 2.011 31.697 29.700 -0.024 0.000 1.278 58 E HN 0.701 nan 8.360 nan 0.000 0.456 59 T N 0.509 115.064 114.554 0.002 0.000 2.907 59 T HA 0.588 4.938 4.350 -0.001 0.000 0.292 59 T C -0.977 173.732 174.700 0.014 0.000 1.043 59 T CA -0.687 61.420 62.100 0.011 0.000 1.003 59 T CB 1.704 70.585 68.868 0.021 0.000 1.084 59 T HN 0.357 nan 8.240 nan 0.000 0.483 60 V N 1.564 121.490 119.914 0.021 0.000 2.760 60 V HA 0.686 4.806 4.120 -0.001 0.000 0.309 60 V C -0.246 175.877 176.094 0.049 0.000 1.077 60 V CA -0.930 61.385 62.300 0.025 0.000 0.910 60 V CB 1.552 33.383 31.823 0.014 0.000 1.008 60 V HN 1.286 nan 8.190 nan 0.000 0.424 61 C N 2.884 122.222 119.300 0.064 0.000 2.898 61 C HA 0.979 5.438 4.460 -0.001 0.000 0.304 61 C C -0.835 174.216 174.990 0.102 0.000 1.237 61 C CA -1.065 58.029 59.018 0.127 0.000 1.529 61 C CB 1.598 29.448 27.740 0.184 0.000 2.021 61 C HN 1.043 nan 8.230 nan 0.000 0.474 62 K N 1.927 122.384 120.400 0.096 0.000 2.664 62 K HA 0.360 4.679 4.320 -0.001 0.000 0.298 62 K C -0.584 175.956 176.600 -0.100 0.000 1.152 62 K CA 0.165 56.457 56.287 0.008 0.000 1.038 62 K CB 0.748 33.242 32.500 -0.010 0.000 1.342 62 K HN 1.209 nan 8.250 nan 0.000 0.496 63 T N 1.937 116.381 114.554 -0.185 0.000 2.348 63 T HA -0.160 4.189 4.350 -0.001 0.000 0.523 63 T C 0.767 175.119 174.700 -0.581 0.000 0.831 63 T CA 1.243 63.114 62.100 -0.382 0.000 2.766 63 T CB -1.301 67.440 68.868 -0.212 0.000 1.696 63 T HN 1.261 nan 8.240 nan 0.000 0.448 64 G N 2.163 110.191 108.800 -1.286 0.000 2.323 64 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.292 64 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.292 64 G C -0.077 174.609 174.900 -0.357 0.000 1.040 64 G CA 0.557 45.101 45.100 -0.926 0.000 0.942 64 G HN 1.077 nan 8.290 nan 0.000 0.506 65 M N 0.064 119.543 119.600 -0.201 0.000 2.215 65 M HA 0.439 4.918 4.480 -0.001 0.000 0.251 65 M C -1.217 175.161 176.300 0.130 0.000 0.987 65 M CA -0.509 54.787 55.300 -0.006 0.000 1.025 65 M CB 1.897 34.471 32.600 -0.044 0.000 2.064 65 M HN -0.031 nan 8.290 nan 0.000 0.473 66 V N 5.466 125.477 119.914 0.162 0.000 2.448 66 V HA 0.537 4.656 4.120 -0.001 0.000 0.295 66 V C -0.665 175.479 176.094 0.082 0.000 1.025 66 V CA -0.625 61.767 62.300 0.154 0.000 0.859 66 V CB 2.039 33.968 31.823 0.176 0.000 0.988 66 V HN 0.783 nan 8.190 nan 0.000 0.431 67 L N 5.760 127.015 121.223 0.055 0.000 2.298 67 L HA 0.577 4.917 4.340 -0.001 0.000 0.284 67 L C -0.827 176.049 176.870 0.011 0.000 1.013 67 L CA -0.517 54.337 54.840 0.024 0.000 0.824 67 L CB 1.364 43.431 42.059 0.012 0.000 1.221 67 L HN 0.556 nan 8.230 nan 0.000 0.418 68 L N 5.110 126.329 121.223 -0.006 0.000 2.265 68 L HA 0.440 4.779 4.340 -0.001 0.000 0.289 68 L C -0.815 176.015 176.870 -0.065 0.000 1.033 68 L CA -0.265 54.557 54.840 -0.030 0.000 0.814 68 L CB 1.038 43.072 42.059 -0.041 0.000 1.203 68 L HN 0.737 nan 8.230 nan 0.000 0.423 69 C N 2.969 122.235 119.300 -0.056 0.000 2.630 69 C HA 1.011 5.471 4.460 -0.001 0.000 0.346 69 C C 0.524 175.469 174.990 -0.076 0.000 1.245 69 C CA -0.334 58.645 59.018 -0.065 0.000 1.804 69 C CB 1.236 28.950 27.740 -0.045 0.000 2.279 69 C HN 1.025 nan 8.230 nan 0.000 0.498 70 G N 0.961 109.714 108.800 -0.078 0.000 2.333 70 G HA2 0.346 4.305 3.960 -0.001 0.000 0.330 70 G HA3 0.346 4.305 3.960 -0.001 0.000 0.330 70 G C -2.057 172.793 174.900 -0.082 0.000 1.465 70 G CA -0.465 44.587 45.100 -0.080 0.000 0.996 70 G HN 0.602 nan 8.290 nan 0.000 0.655 71 E N 0.363 120.517 120.200 -0.077 0.000 2.235 71 E HA 0.501 4.850 4.350 -0.001 0.000 0.252 71 E C -0.385 176.167 176.600 -0.079 0.000 0.886 71 E CA -0.576 55.783 56.400 -0.068 0.000 0.767 71 E CB 1.228 30.894 29.700 -0.058 0.000 1.205 71 E HN 0.825 nan 8.360 nan 0.000 0.421 72 I N 0.264 120.788 120.570 -0.075 0.000 2.468 72 I HA 0.446 4.616 4.170 -0.001 0.000 0.285 72 I C -0.389 175.702 176.117 -0.043 0.000 1.039 72 I CA -0.693 60.547 61.300 -0.101 0.000 1.074 72 I CB 1.968 39.841 38.000 -0.211 0.000 1.228 72 I HN -0.032 nan 8.210 nan 0.000 0.436 73 T N 4.856 119.387 114.554 -0.038 0.000 2.794 73 T HA 0.408 4.758 4.350 -0.001 0.000 0.304 73 T C -0.021 174.699 174.700 0.034 0.000 0.973 73 T CA -0.044 62.059 62.100 0.003 0.000 0.972 73 T CB 0.423 69.286 68.868 -0.009 0.000 0.952 73 T HN 0.755 nan 8.240 nan 0.000 0.509 74 S N 2.918 118.674 115.700 0.094 0.000 2.671 74 S HA 0.729 5.198 4.470 -0.001 0.000 0.277 74 S C -1.086 173.595 174.600 0.136 0.000 1.165 74 S CA -0.872 57.422 58.200 0.157 0.000 0.822 74 S CB 1.610 65.026 63.200 0.360 0.000 1.150 74 S HN 0.671 nan 8.310 nan 0.000 0.479 75 M N 2.720 122.390 119.600 0.116 0.000 2.693 75 M HA 0.664 5.144 4.480 -0.001 0.000 0.224 75 M C -1.038 175.284 176.300 0.037 0.000 1.149 75 M CA -0.062 55.279 55.300 0.068 0.000 0.622 75 M CB 0.595 33.226 32.600 0.052 0.000 1.443 75 M HN 0.742 nan 8.290 nan 0.000 0.431 76 A N 2.045 124.869 122.820 0.007 0.000 2.520 76 A HA 0.775 5.094 4.320 -0.001 0.000 0.298 76 A C -1.237 176.265 177.584 -0.136 0.000 1.051 76 A CA -0.704 51.284 52.037 -0.082 0.000 0.690 76 A CB 1.541 20.452 19.000 -0.148 0.000 1.281 76 A HN 0.632 nan 8.150 nan 0.000 0.402 77 M N 2.290 121.814 119.600 -0.126 0.000 2.094 77 M HA 0.390 4.869 4.480 -0.001 0.000 0.348 77 M C -1.161 175.014 176.300 -0.209 0.000 1.267 77 M CA 0.163 55.388 55.300 -0.125 0.000 1.125 77 M CB 0.165 32.723 32.600 -0.069 0.000 1.527 77 M HN 0.539 nan 8.290 nan 0.000 0.447 78 I N 2.352 122.737 120.570 -0.308 0.000 2.474 78 I HA 0.226 4.396 4.170 -0.001 0.000 0.294 78 I C -0.121 175.740 176.117 -0.427 0.000 1.005 78 I CA -0.359 60.673 61.300 -0.448 0.000 1.113 78 I CB 1.868 39.417 38.000 -0.753 0.000 1.289 78 I HN 0.433 nan 8.210 nan 0.000 0.436 79 D N 5.008 125.237 120.400 -0.285 0.000 2.479 79 D HA 0.127 4.766 4.640 -0.001 0.000 0.218 79 D C 0.640 176.873 176.300 -0.113 0.000 1.131 79 D CA -0.112 53.808 54.000 -0.133 0.000 0.916 79 D CB 0.336 41.106 40.800 -0.050 0.000 1.022 79 D HN 0.360 nan 8.370 nan 0.000 0.515 80 Y N 1.417 121.744 120.300 0.046 0.000 2.256 80 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 80 Y C 2.418 178.354 175.900 0.059 0.000 1.155 80 Y CA 0.976 59.111 58.100 0.059 0.000 1.203 80 Y CB -0.036 38.463 38.460 0.064 0.000 0.980 80 Y HN 0.391 nan 8.280 nan 0.000 0.530 81 Q N 0.056 119.973 119.800 0.194 0.000 2.084 81 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 81 Q C 2.406 178.481 176.000 0.125 0.000 0.978 81 Q CA 1.433 57.323 55.803 0.146 0.000 0.844 81 Q CB -0.424 28.384 28.738 0.116 0.000 0.898 81 Q HN 0.507 nan 8.270 nan 0.000 0.426 82 R N 0.575 121.129 120.500 0.089 0.000 2.066 82 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 82 R C 2.357 178.694 176.300 0.061 0.000 1.131 82 R CA 1.552 57.694 56.100 0.071 0.000 0.955 82 R CB -0.156 30.163 30.300 0.032 0.000 0.851 82 R HN 0.254 nan 8.270 nan 0.000 0.432 83 V N -1.715 118.226 119.914 0.046 0.000 2.626 83 V HA -0.080 4.039 4.120 -0.001 0.000 0.252 83 V C 1.890 178.028 176.094 0.074 0.000 1.067 83 V CA 1.422 63.748 62.300 0.044 0.000 1.081 83 V CB -0.117 31.727 31.823 0.034 0.000 0.686 83 V HN 0.110 nan 8.190 nan 0.000 0.468 84 V N 0.667 120.646 119.914 0.109 0.000 2.379 84 V HA -0.043 4.076 4.120 -0.001 0.000 0.243 84 V C 2.912 179.070 176.094 0.107 0.000 1.035 84 V CA 2.175 64.540 62.300 0.108 0.000 1.035 84 V CB -0.713 31.188 31.823 0.129 0.000 0.673 84 V HN 0.437 nan 8.190 nan 0.000 0.457 85 R N 0.120 120.708 120.500 0.147 0.000 2.092 85 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 85 R C 1.983 178.355 176.300 0.120 0.000 1.119 85 R CA 1.578 57.812 56.100 0.224 0.000 0.970 85 R CB -0.362 30.124 30.300 0.311 0.000 0.864 85 R HN 0.472 nan 8.270 nan 0.000 0.440 86 D N -0.305 120.124 120.400 0.048 0.000 2.144 86 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 86 D C 1.695 177.965 176.300 -0.049 0.000 0.978 86 D CA 1.352 55.322 54.000 -0.050 0.000 0.833 86 D CB -0.192 40.595 40.800 -0.021 0.000 0.961 86 D HN 0.135 nan 8.370 nan 0.000 0.470 87 T N 0.609 115.163 114.554 -0.001 0.000 2.821 87 T HA -0.020 4.329 4.350 -0.001 0.000 0.267 87 T C 2.160 176.886 174.700 0.043 0.000 1.046 87 T CA 0.483 62.591 62.100 0.015 0.000 1.139 87 T CB -0.040 68.836 68.868 0.013 0.000 0.871 87 T HN 0.175 nan 8.240 nan 0.000 0.454 88 I N 0.792 121.378 120.570 0.028 0.000 2.353 88 I HA -0.093 4.076 4.170 -0.001 0.000 0.248 88 I C 2.580 178.732 176.117 0.057 0.000 1.119 88 I CA 1.060 62.394 61.300 0.057 0.000 1.417 88 I CB -0.274 37.770 38.000 0.073 0.000 1.078 88 I HN 0.167 nan 8.210 nan 0.000 0.421 89 K N 0.699 121.000 120.400 -0.164 0.000 2.025 89 K HA -0.276 4.044 4.320 -0.001 0.000 0.207 89 K C 2.297 178.774 176.600 -0.205 0.000 1.049 89 K CA 1.733 57.737 56.287 -0.472 0.000 0.933 89 K CB -0.215 31.617 32.500 -1.112 0.000 0.714 89 K HN 0.300 nan 8.250 nan 0.000 0.438 90 H N 0.672 119.627 119.070 -0.192 0.000 2.352 90 H HA -0.087 4.468 4.556 -0.001 0.000 0.299 90 H C 1.794 177.068 175.328 -0.089 0.000 1.097 90 H CA 2.297 58.274 56.048 -0.118 0.000 1.311 90 H CB -0.111 29.605 29.762 -0.076 0.000 1.377 90 H HN 0.222 nan 8.280 nan 0.000 0.504 91 I N -0.754 119.806 120.570 -0.015 0.000 2.454 91 I HA -0.104 4.065 4.170 -0.001 0.000 0.254 91 I C 1.735 177.698 176.117 -0.255 0.000 1.156 91 I CA 1.286 62.538 61.300 -0.079 0.000 1.433 91 I CB -0.060 37.980 38.000 0.066 0.000 1.082 91 I HN 0.688 nan 8.210 nan 0.000 0.432 92 G N -0.413 108.242 108.800 -0.240 0.000 2.159 92 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.170 92 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.170 92 G C -0.225 174.500 174.900 -0.291 0.000 1.007 92 G CA -0.729 44.199 45.100 -0.287 0.000 0.672 92 G HN 0.205 nan 8.290 nan 0.000 0.507 93 Y N 2.285 122.627 120.300 0.071 0.000 2.804 93 Y HA 0.450 4.999 4.550 -0.001 0.000 0.330 93 Y C 1.021 177.119 175.900 0.330 0.000 1.092 93 Y CA -0.525 57.684 58.100 0.180 0.000 1.315 93 Y CB 0.799 39.374 38.460 0.192 0.000 1.188 93 Y HN 0.303 nan 8.280 nan 0.000 0.512 94 D N -2.577 118.063 120.400 0.400 0.000 2.473 94 D HA 0.065 4.705 4.640 -0.001 0.000 0.242 94 D C -0.138 176.315 176.300 0.256 0.000 1.106 94 D CA 0.183 54.462 54.000 0.465 0.000 0.854 94 D CB 0.364 41.408 40.800 0.407 0.000 1.192 94 D HN 0.137 nan 8.370 nan 0.000 0.503 95 D N 0.178 120.706 120.400 0.214 0.000 2.268 95 D HA 0.272 4.912 4.640 -0.001 0.000 0.249 95 D C 0.828 177.218 176.300 0.150 0.000 1.008 95 D CA -0.370 53.717 54.000 0.145 0.000 0.939 95 D CB 2.290 43.160 40.800 0.117 0.000 1.170 95 D HN -0.144 nan 8.370 nan 0.000 0.468 96 S N 0.789 116.546 115.700 0.093 0.000 2.344 96 S HA -0.171 4.298 4.470 -0.001 0.000 0.217 96 S C 1.900 176.549 174.600 0.081 0.000 1.033 96 S CA 1.317 59.558 58.200 0.068 0.000 1.017 96 S CB -0.265 62.956 63.200 0.034 0.000 0.941 96 S HN 0.653 nan 8.310 nan 0.000 0.430 97 A N 1.520 124.389 122.820 0.081 0.000 2.131 97 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 97 A C 1.853 179.509 177.584 0.121 0.000 1.158 97 A CA 1.330 53.416 52.037 0.083 0.000 0.665 97 A CB -0.518 18.527 19.000 0.075 0.000 0.795 97 A HN 0.505 nan 8.150 nan 0.000 0.460 98 K N -1.484 119.022 120.400 0.176 0.000 2.504 98 K HA 0.154 4.474 4.320 -0.001 0.000 0.195 98 K C 1.161 177.957 176.600 0.326 0.000 1.036 98 K CA 0.493 56.942 56.287 0.270 0.000 0.984 98 K CB -0.152 32.556 32.500 0.347 0.000 0.788 98 K HN 0.688 nan 8.250 nan 0.000 0.488 99 G N 0.681 109.590 108.800 0.183 0.000 2.157 99 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.239 99 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.239 99 G C -0.210 174.662 174.900 -0.047 0.000 0.982 99 G CA -0.417 44.722 45.100 0.065 0.000 0.650 99 G HN 0.228 nan 8.290 nan 0.000 0.527 100 F N -0.180 119.741 119.950 -0.049 0.000 2.680 100 F HA 0.505 5.032 4.527 -0.001 0.000 0.315 100 F C -1.852 174.020 175.800 0.120 0.000 1.099 100 F CA -1.115 56.816 58.000 -0.115 0.000 1.033 100 F CB 2.052 40.692 39.000 -0.601 0.000 1.285 100 F HN -0.013 nan 8.300 nan 0.000 0.457 101 D N 3.463 124.090 120.400 0.378 0.000 2.479 101 D HA 0.209 4.848 4.640 -0.001 0.000 0.246 101 D C 0.586 177.045 176.300 0.266 0.000 1.336 101 D CA -0.495 53.680 54.000 0.291 0.000 0.967 101 D CB 0.697 41.553 40.800 0.093 0.000 1.275 101 D HN 0.258 nan 8.370 nan 0.000 0.577 102 F N 3.337 123.426 119.950 0.232 0.000 2.287 102 F HA -0.057 4.469 4.527 -0.001 0.000 0.301 102 F C 1.319 177.197 175.800 0.130 0.000 1.069 102 F CA 0.978 59.085 58.000 0.178 0.000 1.372 102 F CB -0.407 38.676 39.000 0.138 0.000 1.056 102 F HN 0.171 nan 8.300 nan 0.000 0.523 103 K N 0.095 120.097 120.400 -0.663 0.000 2.305 103 K HA 0.046 4.366 4.320 -0.001 0.000 0.199 103 K C 1.763 178.253 176.600 -0.184 0.000 1.047 103 K CA 1.339 57.321 56.287 -0.507 0.000 0.976 103 K CB -0.177 31.951 32.500 -0.620 0.000 0.765 103 K HN 0.542 nan 8.250 nan 0.000 0.474 104 T N -2.031 112.459 114.554 -0.108 0.000 2.959 104 T HA 0.067 4.416 4.350 -0.001 0.000 0.254 104 T C 1.304 175.995 174.700 -0.016 0.000 1.003 104 T CA -0.407 61.661 62.100 -0.052 0.000 0.950 104 T CB -0.819 68.015 68.868 -0.057 0.000 1.090 104 T HN 0.275 nan 8.240 nan 0.000 0.503 105 C N 2.526 121.848 119.300 0.036 0.000 2.703 105 C HA 0.506 4.965 4.460 -0.001 0.000 0.411 105 C C 0.382 175.408 174.990 0.061 0.000 1.290 105 C CA -1.357 57.687 59.018 0.044 0.000 2.054 105 C CB -1.429 26.440 27.740 0.216 0.000 2.732 105 C HN 0.455 nan 8.230 nan 0.000 0.650 106 N N 0.924 119.641 118.700 0.028 0.000 2.411 106 N HA 0.438 5.177 4.740 -0.001 0.000 0.259 106 N C -0.727 174.828 175.510 0.075 0.000 1.103 106 N CA -0.154 52.917 53.050 0.035 0.000 0.954 106 N CB 1.023 39.511 38.487 0.002 0.000 1.085 106 N HN 0.641 nan 8.380 nan 0.000 0.485 107 V N 4.639 124.600 119.914 0.079 0.000 2.257 107 V HA 0.201 4.320 4.120 -0.001 0.000 0.269 107 V C -0.144 175.986 176.094 0.060 0.000 1.040 107 V CA -0.588 61.766 62.300 0.090 0.000 0.813 107 V CB -0.039 31.851 31.823 0.111 0.000 1.065 107 V HN 0.546 nan 8.190 nan 0.000 0.457 108 L N 5.137 126.386 121.223 0.043 0.000 2.283 108 L HA 0.439 4.778 4.340 -0.001 0.000 0.287 108 L C -0.231 176.642 176.870 0.005 0.000 1.073 108 L CA -0.416 54.436 54.840 0.020 0.000 0.822 108 L CB 1.114 43.180 42.059 0.011 0.000 1.186 108 L HN 0.292 nan 8.230 nan 0.000 0.436 109 V N 3.361 123.270 119.914 -0.008 0.000 2.334 109 V HA 0.306 4.426 4.120 -0.001 0.000 0.267 109 V C 0.864 176.910 176.094 -0.079 0.000 1.040 109 V CA -0.137 62.128 62.300 -0.059 0.000 0.866 109 V CB 1.179 32.959 31.823 -0.073 0.000 1.019 109 V HN 0.886 nan 8.190 nan 0.000 0.468 110 A N 5.935 128.702 122.820 -0.087 0.000 2.713 110 A HA 0.398 4.717 4.320 -0.001 0.000 0.296 110 A C 0.209 177.728 177.584 -0.107 0.000 1.255 110 A CA -0.202 51.789 52.037 -0.077 0.000 0.955 110 A CB 0.014 18.983 19.000 -0.052 0.000 1.149 110 A HN 0.608 nan 8.150 nan 0.000 0.538 111 L N 0.983 122.099 121.223 -0.177 0.000 2.380 111 L HA 0.328 4.667 4.340 -0.001 0.000 0.273 111 L C -0.701 176.077 176.870 -0.153 0.000 1.138 111 L CA 0.554 55.260 54.840 -0.225 0.000 0.832 111 L CB 0.770 42.536 42.059 -0.488 0.000 1.124 111 L HN 0.302 nan 8.230 nan 0.000 0.454 112 E N 5.426 125.565 120.200 -0.103 0.000 2.129 112 E HA 0.245 4.594 4.350 -0.001 0.000 0.268 112 E C -0.874 175.711 176.600 -0.025 0.000 0.900 112 E CA -0.297 56.072 56.400 -0.052 0.000 0.755 112 E CB 1.907 31.583 29.700 -0.041 0.000 1.117 112 E HN 0.490 nan 8.360 nan 0.000 0.410 113 Q N 3.032 122.843 119.800 0.018 0.000 2.327 113 Q HA 0.214 4.554 4.340 -0.001 0.000 0.270 113 Q C -0.556 175.481 176.000 0.062 0.000 1.022 113 Q CA -0.447 55.397 55.803 0.068 0.000 0.773 113 Q CB 1.215 30.058 28.738 0.175 0.000 1.251 113 Q HN 0.367 nan 8.270 nan 0.000 0.457 114 Q N 0.648 120.475 119.800 0.046 0.000 2.442 114 Q HA 0.291 4.630 4.340 -0.001 0.000 0.175 114 Q C 0.399 176.431 176.000 0.054 0.000 1.096 114 Q CA 0.290 56.116 55.803 0.038 0.000 1.009 114 Q CB 0.445 29.195 28.738 0.021 0.000 2.678 114 Q HN 0.664 nan 8.270 nan 0.000 0.509 115 S N -1.788 113.938 115.700 0.043 0.000 3.330 115 S HA 0.281 4.750 4.470 -0.001 0.000 0.259 115 S C -2.365 172.259 174.600 0.040 0.000 1.095 115 S CA -0.254 57.974 58.200 0.047 0.000 0.841 115 S CB -0.215 63.008 63.200 0.040 0.000 0.890 115 S HN 0.488 nan 8.310 nan 0.000 0.446 130 D N 0.990 121.421 120.400 0.052 0.000 2.894 130 D HA 0.211 4.850 4.640 -0.001 0.000 0.273 130 D C 1.210 177.537 176.300 0.044 0.000 1.328 130 D CA 0.112 54.142 54.000 0.051 0.000 0.845 130 D CB 0.893 41.719 40.800 0.044 0.000 1.072 130 D HN 0.052 nan 8.370 nan 0.000 0.484 131 V N 0.622 120.562 119.914 0.044 0.000 2.223 131 V HA 0.054 4.174 4.120 -0.001 0.000 0.246 131 V C 1.359 177.468 176.094 0.025 0.000 1.045 131 V CA 1.501 63.820 62.300 0.033 0.000 1.004 131 V CB -0.974 30.867 31.823 0.031 0.000 0.641 131 V HN 0.560 nan 8.190 nan 0.000 0.457 132 G N -1.024 107.790 108.800 0.023 0.000 2.944 132 G HA2 0.450 4.410 3.960 -0.001 0.000 0.471 132 G HA3 0.450 4.410 3.960 -0.001 0.000 0.471 132 G C -0.561 174.334 174.900 -0.008 0.000 1.388 132 G CA -0.542 44.571 45.100 0.021 0.000 1.087 132 G HN 1.051 nan 8.290 nan 0.000 0.596 133 A N 1.221 124.033 122.820 -0.013 0.000 2.561 133 A HA 0.603 4.922 4.320 -0.001 0.000 0.251 133 A C 1.334 178.878 177.584 -0.068 0.000 1.062 133 A CA 1.076 53.057 52.037 -0.093 0.000 0.761 133 A CB 0.407 19.338 19.000 -0.115 0.000 0.986 133 A HN 2.216 nan 8.150 nan 0.000 0.510 134 G N 2.468 111.209 108.800 -0.097 0.000 2.390 134 G HA2 0.485 4.444 3.960 -0.001 0.000 0.270 134 G HA3 0.485 4.444 3.960 -0.001 0.000 0.270 134 G C -0.627 174.232 174.900 -0.068 0.000 1.211 134 G CA 0.040 45.097 45.100 -0.072 0.000 0.842 134 G HN 0.973 nan 8.290 nan 0.000 0.519 135 D N 0.580 120.956 120.400 -0.040 0.000 7.535 135 D HA -0.134 4.505 4.640 -0.001 0.000 0.259 135 D C 0.169 176.464 176.300 -0.008 0.000 2.071 135 D CA 0.567 54.551 54.000 -0.027 0.000 1.897 135 D CB 0.090 40.868 40.800 -0.036 0.000 0.821 135 D HN 0.441 nan 8.370 nan 0.000 0.521 136 Q N 0.462 120.268 119.800 0.010 0.000 2.658 136 Q HA 0.241 4.580 4.340 -0.001 0.000 0.367 136 Q C 0.829 176.848 176.000 0.031 0.000 1.107 136 Q CA 1.536 57.357 55.803 0.029 0.000 1.128 136 Q CB 0.522 29.272 28.738 0.020 0.000 1.099 136 Q HN 0.650 nan 8.270 nan 0.000 0.418 137 G N 1.084 109.922 108.800 0.065 0.000 2.684 137 G HA2 0.584 4.543 3.960 -0.001 0.000 0.290 137 G HA3 0.584 4.543 3.960 -0.001 0.000 0.290 137 G C -1.932 172.999 174.900 0.052 0.000 1.425 137 G CA -0.618 44.517 45.100 0.058 0.000 0.822 137 G HN 0.429 nan 8.290 nan 0.000 0.482 138 L N 0.295 121.510 121.223 -0.014 0.000 2.620 138 L HA 0.757 5.097 4.340 -0.001 0.000 0.261 138 L C -1.117 175.583 176.870 -0.283 0.000 0.978 138 L CA -0.506 54.237 54.840 -0.161 0.000 0.897 138 L CB 1.527 43.466 42.059 -0.201 0.000 1.207 138 L HN 0.475 nan 8.230 nan 0.000 0.425 139 M N 4.216 123.685 119.600 -0.218 0.000 2.367 139 M HA 0.612 5.091 4.480 -0.001 0.000 0.339 139 M C -0.872 175.234 176.300 -0.324 0.000 1.177 139 M CA 0.166 55.369 55.300 -0.163 0.000 1.068 139 M CB 1.393 34.026 32.600 0.055 0.000 1.602 139 M HN 0.325 nan 8.290 nan 0.000 0.457 140 F N -0.185 119.824 119.950 0.099 0.000 2.538 140 F HA 0.841 5.367 4.527 -0.001 0.000 0.325 140 F C 0.666 176.539 175.800 0.122 0.000 1.066 140 F CA -0.879 57.185 58.000 0.107 0.000 0.946 140 F CB 2.026 41.094 39.000 0.113 0.000 1.199 140 F HN 0.558 nan 8.300 nan 0.000 0.473 141 G N 0.801 109.780 108.800 0.298 0.000 2.638 141 G HA2 0.545 4.504 3.960 -0.001 0.000 0.302 141 G HA3 0.545 4.504 3.960 -0.001 0.000 0.302 141 G C -2.644 172.287 174.900 0.052 0.000 1.365 141 G CA -0.616 44.571 45.100 0.145 0.000 0.987 141 G HN 0.533 nan 8.290 nan 0.000 0.495 142 Y N 0.652 120.731 120.300 -0.368 0.000 2.534 142 Y HA 0.738 5.287 4.550 -0.001 0.000 0.345 142 Y C -0.626 175.105 175.900 -0.281 0.000 1.031 142 Y CA -0.538 57.268 58.100 -0.491 0.000 1.022 142 Y CB 2.397 40.259 38.460 -0.997 0.000 1.292 142 Y HN 1.080 nan 8.280 nan 0.000 0.459 143 A N 2.891 125.135 122.820 -0.960 0.000 2.577 143 A HA 0.665 4.984 4.320 -0.001 0.000 0.297 143 A C -1.446 175.689 177.584 -0.748 0.000 1.060 143 A CA -0.194 51.488 52.037 -0.593 0.000 0.697 143 A CB 1.692 20.548 19.000 -0.239 0.000 1.281 143 A HN 0.814 nan 8.150 nan 0.000 0.402 144 T N -0.042 114.244 114.554 -0.446 0.000 2.956 144 T HA 0.494 4.843 4.350 -0.001 0.000 0.312 144 T C -0.573 174.037 174.700 -0.150 0.000 1.151 144 T CA 0.209 62.117 62.100 -0.319 0.000 1.024 144 T CB 1.347 70.001 68.868 -0.357 0.000 1.140 144 T HN 0.860 nan 8.240 nan 0.000 0.473 145 D N 2.258 122.603 120.400 -0.091 0.000 2.324 145 D HA -0.036 4.604 4.640 -0.001 0.000 0.235 145 D C 1.232 177.523 176.300 -0.015 0.000 1.095 145 D CA 0.077 54.055 54.000 -0.037 0.000 0.871 145 D CB -0.059 40.732 40.800 -0.015 0.000 0.906 145 D HN 0.892 nan 8.370 nan 0.000 0.522 146 E N 0.383 120.563 120.200 -0.032 0.000 2.409 146 E HA -0.097 4.252 4.350 -0.001 0.000 0.198 146 E C 0.047 176.656 176.600 0.015 0.000 1.024 146 E CA 0.651 57.049 56.400 -0.003 0.000 0.861 146 E CB -0.379 29.314 29.700 -0.013 0.000 0.788 146 E HN 0.321 nan 8.360 nan 0.000 0.521 147 T N -2.097 112.465 114.554 0.013 0.000 2.868 147 T HA 0.174 4.523 4.350 -0.001 0.000 0.306 147 T C 0.555 175.280 174.700 0.041 0.000 1.224 147 T CA -0.517 61.606 62.100 0.039 0.000 1.012 147 T CB 1.792 70.684 68.868 0.040 0.000 1.221 147 T HN 0.150 nan 8.240 nan 0.000 0.499 148 E N 0.537 120.766 120.200 0.049 0.000 2.265 148 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 148 E C 1.075 177.706 176.600 0.053 0.000 0.996 148 E CA 1.246 57.672 56.400 0.045 0.000 0.832 148 E CB -0.285 29.439 29.700 0.040 0.000 0.756 148 E HN 0.746 nan 8.360 nan 0.000 0.491 149 E N -0.173 120.067 120.200 0.068 0.000 2.358 149 E HA 0.041 4.391 4.350 -0.001 0.000 0.195 149 E C 0.250 176.914 176.600 0.107 0.000 1.010 149 E CA 0.732 57.189 56.400 0.094 0.000 0.856 149 E CB -0.098 29.676 29.700 0.123 0.000 0.795 149 E HN 0.347 nan 8.360 nan 0.000 0.504 150 C N 0.486 119.828 119.300 0.070 0.000 4.549 150 C HA -0.157 4.302 4.460 -0.001 0.000 0.290 150 C C -0.170 174.855 174.990 0.060 0.000 1.328 150 C CA 0.022 59.062 59.018 0.036 0.000 2.002 150 C CB -2.058 25.707 27.740 0.041 0.000 1.238 150 C HN 0.354 nan 8.230 nan 0.000 0.780 151 M N -0.852 118.806 119.600 0.096 0.000 2.572 151 M HA 0.450 4.929 4.480 -0.001 0.000 0.299 151 M C -2.503 173.830 176.300 0.054 0.000 1.205 151 M CA -2.390 53.014 55.300 0.172 0.000 0.876 151 M CB 1.442 34.211 32.600 0.282 0.000 1.728 151 M HN -0.289 nan 8.290 nan 0.000 0.458 152 P HA -0.026 nan 4.420 nan 0.000 0.262 152 P C 0.873 178.150 177.300 -0.037 0.000 1.182 152 P CA -0.044 62.910 63.100 -0.244 0.000 0.761 152 P CB 0.389 31.892 31.700 -0.328 0.000 0.795 153 L N 4.538 125.741 121.223 -0.033 0.000 2.042 153 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 153 L C 2.303 179.212 176.870 0.065 0.000 1.076 153 L CA 2.420 57.253 54.840 -0.011 0.000 0.749 153 L CB -1.553 40.416 42.059 -0.149 0.000 0.893 153 L HN 0.381 nan 8.230 nan 0.000 0.432 154 T N -1.259 113.413 114.554 0.197 0.000 2.684 154 T HA -0.238 4.111 4.350 -0.001 0.000 0.267 154 T C 1.860 176.666 174.700 0.176 0.000 1.036 154 T CA 2.000 64.257 62.100 0.260 0.000 1.148 154 T CB -0.356 68.813 68.868 0.502 0.000 0.863 154 T HN 0.341 nan 8.240 nan 0.000 0.436 155 I N 0.513 121.180 120.570 0.163 0.000 2.500 155 I HA 0.088 4.258 4.170 -0.001 0.000 0.252 155 I C 2.228 178.337 176.117 -0.014 0.000 1.142 155 I CA 0.731 62.054 61.300 0.039 0.000 1.451 155 I CB -0.255 37.807 38.000 0.103 0.000 1.093 155 I HN 0.110 nan 8.210 nan 0.000 0.430 156 V N 0.228 120.207 119.914 0.108 0.000 2.295 156 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 156 V C 2.456 178.631 176.094 0.136 0.000 1.049 156 V CA 1.559 63.956 62.300 0.161 0.000 1.024 156 V CB -0.678 31.225 31.823 0.134 0.000 0.648 156 V HN 0.328 nan 8.190 nan 0.000 0.447 157 L N 0.359 121.638 121.223 0.093 0.000 2.046 157 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 157 L C 2.595 179.528 176.870 0.104 0.000 1.077 157 L CA 2.197 57.092 54.840 0.092 0.000 0.747 157 L CB -1.350 40.750 42.059 0.069 0.000 0.896 157 L HN 0.294 nan 8.230 nan 0.000 0.432 158 A N -1.488 121.378 122.820 0.076 0.000 1.908 158 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 158 A C 2.190 179.855 177.584 0.135 0.000 1.181 158 A CA 1.939 54.016 52.037 0.067 0.000 0.627 158 A CB -0.862 18.134 19.000 -0.007 0.000 0.818 158 A HN 0.585 nan 8.150 nan 0.000 0.445 159 H N -0.784 118.387 119.070 0.168 0.000 2.307 159 H HA -0.004 4.551 4.556 -0.001 0.000 0.303 159 H C 2.099 177.501 175.328 0.123 0.000 1.073 159 H CA 1.316 57.484 56.048 0.200 0.000 1.338 159 H CB 0.017 29.904 29.762 0.209 0.000 1.389 159 H HN 0.372 nan 8.280 nan 0.000 0.503 160 K N 0.342 120.869 120.400 0.212 0.000 2.152 160 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 160 K C 1.952 178.588 176.600 0.061 0.000 1.048 160 K CA 0.718 57.055 56.287 0.084 0.000 0.933 160 K CB -0.093 32.455 32.500 0.079 0.000 0.721 160 K HN 0.089 nan 8.250 nan 0.000 0.447 161 L N 1.642 122.930 121.223 0.108 0.000 2.056 161 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 161 L C 1.369 178.299 176.870 0.101 0.000 1.078 161 L CA 1.804 56.706 54.840 0.104 0.000 0.749 161 L CB -0.577 41.559 42.059 0.128 0.000 0.901 161 L HN 0.159 nan 8.230 nan 0.000 0.433 162 N N -2.098 116.696 118.700 0.157 0.000 2.216 162 N HA -0.145 4.594 4.740 -0.001 0.000 0.183 162 N C 1.535 177.091 175.510 0.078 0.000 1.017 162 N CA 1.527 54.707 53.050 0.215 0.000 0.861 162 N CB -0.070 38.676 38.487 0.432 0.000 0.986 162 N HN 0.279 nan 8.380 nan 0.000 0.428 163 T N 0.443 114.895 114.554 -0.170 0.000 2.708 163 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 163 T C 1.834 176.398 174.700 -0.227 0.000 1.037 163 T CA 1.202 63.004 62.100 -0.497 0.000 1.146 163 T CB -0.186 68.391 68.868 -0.486 0.000 0.865 163 T HN 0.243 nan 8.240 nan 0.000 0.435 164 R N 0.940 121.372 120.500 -0.114 0.000 2.105 164 R HA 0.020 4.360 4.340 -0.001 0.000 0.239 164 R C 2.336 178.591 176.300 -0.076 0.000 1.135 164 R CA 1.530 57.585 56.100 -0.076 0.000 0.967 164 R CB -0.399 29.883 30.300 -0.030 0.000 0.861 164 R HN 0.376 nan 8.270 nan 0.000 0.442 165 M N -0.205 119.364 119.600 -0.052 0.000 2.213 165 M HA -0.047 4.432 4.480 -0.001 0.000 0.263 165 M C 2.365 178.606 176.300 -0.098 0.000 1.062 165 M CA 1.677 56.934 55.300 -0.071 0.000 1.105 165 M CB -0.240 32.348 32.600 -0.020 0.000 1.385 165 M HN 0.377 nan 8.290 nan 0.000 0.417 166 A N 0.400 123.180 122.820 -0.066 0.000 1.930 166 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 166 A C 1.700 179.219 177.584 -0.108 0.000 1.175 166 A CA 1.630 53.627 52.037 -0.067 0.000 0.627 166 A CB -0.503 18.498 19.000 0.001 0.000 0.815 166 A HN 0.355 nan 8.150 nan 0.000 0.443 167 D N 0.416 120.748 120.400 -0.114 0.000 2.084 167 D HA -0.115 4.524 4.640 -0.001 0.000 0.194 167 D C 1.933 178.164 176.300 -0.115 0.000 0.990 167 D CA 1.169 55.104 54.000 -0.109 0.000 0.826 167 D CB -0.458 40.281 40.800 -0.101 0.000 0.971 167 D HN 0.433 nan 8.370 nan 0.000 0.453 168 L N 0.394 121.541 121.223 -0.128 0.000 2.191 168 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 168 L C 2.598 179.351 176.870 -0.195 0.000 1.103 168 L CA 0.752 55.499 54.840 -0.155 0.000 0.769 168 L CB -0.265 41.687 42.059 -0.179 0.000 0.908 168 L HN -0.016 nan 8.230 nan 0.000 0.438 169 R N 0.464 120.846 120.500 -0.196 0.000 2.057 169 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 169 R C 2.442 178.649 176.300 -0.156 0.000 1.136 169 R CA 1.080 57.057 56.100 -0.205 0.000 0.952 169 R CB 0.027 30.214 30.300 -0.188 0.000 0.848 169 R HN 0.255 nan 8.270 nan 0.000 0.430 170 R N -0.015 120.403 120.500 -0.136 0.000 2.189 170 R HA -0.031 4.308 4.340 -0.001 0.000 0.218 170 R C 2.356 178.599 176.300 -0.095 0.000 1.074 170 R CA 1.355 57.385 56.100 -0.117 0.000 0.991 170 R CB 0.027 30.255 30.300 -0.121 0.000 0.883 170 R HN 0.325 nan 8.270 nan 0.000 0.457 171 S N -1.143 114.500 115.700 -0.095 0.000 2.377 171 S HA 0.070 4.540 4.470 -0.001 0.000 0.223 171 S C 1.614 176.171 174.600 -0.070 0.000 1.030 171 S CA 0.900 59.055 58.200 -0.076 0.000 0.970 171 S CB 0.438 63.594 63.200 -0.073 0.000 0.830 171 S HN 0.442 nan 8.310 nan 0.000 0.473 172 G N -0.073 108.674 108.800 -0.088 0.000 2.255 172 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.196 172 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.196 172 G C 0.825 175.676 174.900 -0.082 0.000 0.998 172 G CA 0.093 45.147 45.100 -0.077 0.000 0.656 172 G HN 0.536 nan 8.290 nan 0.000 0.490 173 V N 0.822 120.682 119.914 -0.089 0.000 2.324 173 V HA -0.017 4.102 4.120 -0.001 0.000 0.250 173 V C 1.568 177.596 176.094 -0.111 0.000 1.060 173 V CA 2.077 64.331 62.300 -0.077 0.000 1.042 173 V CB -0.280 31.498 31.823 -0.074 0.000 0.650 173 V HN 0.413 nan 8.190 nan 0.000 0.450 174 L N 1.697 122.771 121.223 -0.248 0.000 2.457 174 L HA 0.285 4.624 4.340 -0.001 0.000 0.252 174 L C -1.665 174.845 176.870 -0.599 0.000 1.132 174 L CA -1.036 53.479 54.840 -0.542 0.000 0.938 174 L CB 1.724 43.300 42.059 -0.805 0.000 1.246 174 L HN 0.156 nan 8.230 nan 0.000 0.476 175 P HA -0.109 nan 4.420 nan 0.000 0.242 175 P C 0.945 178.216 177.300 -0.049 0.000 1.197 175 P CA 0.740 63.756 63.100 -0.140 0.000 0.765 175 P CB 0.074 31.770 31.700 -0.007 0.000 0.936 176 W N -1.705 119.599 121.300 0.007 0.000 3.077 176 W HA 0.278 4.937 4.660 -0.001 0.000 0.266 176 W C 0.010 176.549 176.519 0.033 0.000 1.300 176 W CA -0.603 56.758 57.345 0.026 0.000 1.586 176 W CB -0.946 28.527 29.460 0.022 0.000 1.103 176 W HN -0.233 nan 8.180 nan 0.000 0.652 177 L N 3.101 124.127 121.223 -0.328 0.000 2.455 177 L HA 0.203 4.542 4.340 -0.001 0.000 0.272 177 L C 0.405 177.200 176.870 -0.126 0.000 1.174 177 L CA 0.078 54.746 54.840 -0.286 0.000 0.869 177 L CB 0.234 41.960 42.059 -0.554 0.000 1.130 177 L HN -0.095 nan 8.230 nan 0.000 0.474 178 R N 5.248 125.701 120.500 -0.079 0.000 2.787 178 R HA 0.396 4.736 4.340 -0.001 0.000 0.271 178 R C -1.583 174.619 176.300 -0.164 0.000 0.993 178 R CA -1.634 54.394 56.100 -0.120 0.000 0.993 178 R CB 0.911 31.162 30.300 -0.082 0.000 1.155 178 R HN 0.378 nan 8.270 nan 0.000 0.486 179 P HA -0.204 nan 4.420 nan 0.000 0.216 179 P C 0.007 177.285 177.300 -0.036 0.000 1.157 179 P CA 1.400 64.368 63.100 -0.218 0.000 0.880 179 P CB -0.045 31.321 31.700 -0.557 0.000 0.791 180 D N 0.138 120.559 120.400 0.035 0.000 2.383 180 D HA 0.259 4.898 4.640 -0.001 0.000 0.252 180 D C -0.144 176.172 176.300 0.026 0.000 1.166 180 D CA 0.175 54.258 54.000 0.139 0.000 0.879 180 D CB 0.183 41.175 40.800 0.319 0.000 1.164 180 D HN 0.099 nan 8.370 nan 0.000 0.462 181 S N 2.284 118.093 115.700 0.181 0.000 2.596 181 S HA 0.619 5.089 4.470 -0.001 0.000 0.270 181 S C -1.003 173.757 174.600 0.268 0.000 1.155 181 S CA -1.140 57.176 58.200 0.194 0.000 0.827 181 S CB 2.072 65.349 63.200 0.128 0.000 1.130 181 S HN 0.428 nan 8.310 nan 0.000 0.467 182 K N 0.396 120.951 120.400 0.258 0.000 2.501 182 K HA 0.666 4.985 4.320 -0.001 0.000 0.252 182 K C -1.660 175.048 176.600 0.180 0.000 0.934 182 K CA -0.333 56.080 56.287 0.209 0.000 0.797 182 K CB 2.254 34.890 32.500 0.226 0.000 1.270 182 K HN 0.807 nan 8.250 nan 0.000 0.431 183 T N 2.813 117.455 114.554 0.147 0.000 2.893 183 T HA 0.380 4.729 4.350 -0.001 0.000 0.293 183 T C -1.423 173.343 174.700 0.111 0.000 1.027 183 T CA -0.655 61.529 62.100 0.140 0.000 0.988 183 T CB 1.750 70.707 68.868 0.149 0.000 1.043 183 T HN 0.538 nan 8.240 nan 0.000 0.461 184 Q N 1.418 121.285 119.800 0.112 0.000 2.289 184 Q HA 0.662 5.001 4.340 -0.001 0.000 0.270 184 Q C -1.612 174.450 176.000 0.103 0.000 1.038 184 Q CA -0.779 55.080 55.803 0.094 0.000 0.812 184 Q CB 2.878 31.665 28.738 0.081 0.000 1.300 184 Q HN 0.389 nan 8.270 nan 0.000 0.427 185 V N 1.637 121.615 119.914 0.106 0.000 2.483 185 V HA 0.495 4.615 4.120 -0.001 0.000 0.297 185 V C -0.444 175.738 176.094 0.145 0.000 1.027 185 V CA -0.583 61.786 62.300 0.114 0.000 0.855 185 V CB 1.950 33.840 31.823 0.112 0.000 0.995 185 V HN 0.804 nan 8.190 nan 0.000 0.424 186 T N 4.784 119.418 114.554 0.133 0.000 2.791 186 T HA 0.704 5.054 4.350 -0.001 0.000 0.288 186 T C -0.918 173.900 174.700 0.197 0.000 0.999 186 T CA -0.337 61.859 62.100 0.160 0.000 0.952 186 T CB 1.109 70.016 68.868 0.064 0.000 0.938 186 T HN 0.350 nan 8.240 nan 0.000 0.444 187 V N 5.725 125.813 119.914 0.290 0.000 2.513 187 V HA 0.451 4.571 4.120 -0.001 0.000 0.299 187 V C 0.144 176.423 176.094 0.308 0.000 1.035 187 V CA -0.930 61.492 62.300 0.204 0.000 0.889 187 V CB 1.909 33.743 31.823 0.019 0.000 0.988 187 V HN 0.875 nan 8.190 nan 0.000 0.440 188 Q N 2.682 122.588 119.800 0.177 0.000 2.279 188 Q HA 0.440 4.780 4.340 -0.001 0.000 0.256 188 Q C -1.417 174.639 176.000 0.094 0.000 0.937 188 Q CA -0.044 55.904 55.803 0.243 0.000 0.933 188 Q CB 1.182 30.038 28.738 0.196 0.000 1.189 188 Q HN 0.656 nan 8.270 nan 0.000 0.417 189 Y N 0.574 120.972 120.300 0.164 0.000 2.699 189 Y HA 0.702 5.252 4.550 -0.001 0.000 0.326 189 Y C -0.131 175.601 175.900 -0.280 0.000 1.141 189 Y CA -0.988 57.067 58.100 -0.075 0.000 1.246 189 Y CB 1.414 39.770 38.460 -0.173 0.000 1.426 189 Y HN 0.269 nan 8.280 nan 0.000 0.559 190 V N 0.824 120.638 119.914 -0.166 0.000 2.851 190 V HA 0.150 4.270 4.120 -0.001 0.000 0.290 190 V C -0.948 175.052 176.094 -0.156 0.000 1.330 190 V CA -1.091 61.099 62.300 -0.183 0.000 0.944 190 V CB 1.834 33.620 31.823 -0.063 0.000 1.090 190 V HN 0.713 nan 8.190 nan 0.000 0.436 191 Q N 2.001 121.698 119.800 -0.172 0.000 2.631 191 Q HA 0.401 4.740 4.340 -0.001 0.000 0.210 191 Q C -0.012 175.979 176.000 -0.016 0.000 1.094 191 Q CA 0.421 56.181 55.803 -0.070 0.000 1.055 191 Q CB 0.444 29.165 28.738 -0.029 0.000 1.261 191 Q HN 0.726 nan 8.270 nan 0.000 0.615 192 D N 0.067 120.475 120.400 0.013 0.000 2.491 192 D HA 0.055 4.694 4.640 -0.001 0.000 0.232 192 D C -1.107 175.214 176.300 0.035 0.000 1.334 192 D CA -0.269 53.744 54.000 0.022 0.000 0.909 192 D CB -0.118 40.695 40.800 0.022 0.000 1.513 192 D HN 0.617 nan 8.370 nan 0.000 0.514 193 N N 1.783 120.504 118.700 0.036 0.000 2.712 193 N HA -0.240 4.500 4.740 -0.001 0.000 0.261 193 N C 0.745 176.287 175.510 0.054 0.000 0.950 193 N CA 1.726 54.802 53.050 0.043 0.000 0.821 193 N CB -0.417 38.091 38.487 0.035 0.000 0.919 193 N HN 0.712 nan 8.380 nan 0.000 0.551 194 G N -2.482 106.359 108.800 0.068 0.000 3.594 194 G HA2 0.552 4.511 3.960 -0.001 0.000 0.107 194 G HA3 0.552 4.511 3.960 -0.001 0.000 0.107 194 G C -1.129 173.834 174.900 0.104 0.000 1.307 194 G CA 0.303 45.457 45.100 0.090 0.000 1.089 194 G HN 1.071 nan 8.290 nan 0.000 0.364 195 A N -1.442 121.422 122.820 0.074 0.000 2.574 195 A HA 0.655 4.975 4.320 -0.001 0.000 0.298 195 A C -0.091 177.520 177.584 0.046 0.000 0.987 195 A CA 0.275 52.348 52.037 0.059 0.000 0.678 195 A CB 0.199 19.228 19.000 0.047 0.000 1.296 195 A HN 2.074 nan 8.150 nan 0.000 0.420 196 V N 0.985 120.936 119.914 0.062 0.000 5.008 196 V HA -0.220 3.899 4.120 -0.001 0.000 0.396 196 V C -0.128 176.061 176.094 0.158 0.000 0.688 196 V CA 1.796 64.169 62.300 0.122 0.000 1.527 196 V CB -1.439 30.450 31.823 0.110 0.000 1.817 196 V HN 0.770 nan 8.190 nan 0.000 0.473 197 I N 7.344 128.023 120.570 0.181 0.000 2.410 197 I HA 0.403 4.572 4.170 -0.001 0.000 0.286 197 I C -1.941 174.216 176.117 0.068 0.000 1.009 197 I CA -1.951 59.422 61.300 0.120 0.000 1.111 197 I CB 2.590 40.621 38.000 0.052 0.000 1.262 197 I HN 0.348 nan 8.210 nan 0.000 0.443 198 P HA 0.090 nan 4.420 nan 0.000 0.271 198 P C 0.279 177.485 177.300 -0.156 0.000 1.216 198 P CA -0.045 62.728 63.100 -0.544 0.000 0.771 198 P CB 2.295 33.627 31.700 -0.613 0.000 0.864 199 V N 3.272 123.093 119.914 -0.155 0.000 2.806 199 V HA 0.144 4.263 4.120 -0.001 0.000 0.239 199 V C 1.118 177.299 176.094 0.145 0.000 1.113 199 V CA 1.226 63.545 62.300 0.031 0.000 1.137 199 V CB -0.464 31.363 31.823 0.006 0.000 0.865 199 V HN 0.734 nan 8.190 nan 0.000 0.482 200 R N -1.299 119.249 120.500 0.081 0.000 2.709 200 R HA 0.523 4.862 4.340 -0.001 0.000 0.270 200 R C -1.964 174.376 176.300 0.067 0.000 1.038 200 R CA -0.744 55.444 56.100 0.145 0.000 0.872 200 R CB 1.631 31.984 30.300 0.087 0.000 1.259 200 R HN -0.170 nan 8.270 nan 0.000 0.473 201 V N 3.415 123.380 119.914 0.085 0.000 2.387 201 V HA 0.041 4.161 4.120 -0.001 0.000 0.260 201 V C 1.256 177.378 176.094 0.045 0.000 1.054 201 V CA -0.210 62.120 62.300 0.050 0.000 0.967 201 V CB 0.487 32.330 31.823 0.034 0.000 1.036 201 V HN 0.781 nan 8.190 nan 0.000 0.481 202 H N 3.799 122.870 119.070 0.000 0.000 2.299 202 H HA -0.024 4.532 4.556 -0.001 0.000 0.302 202 H C 0.978 176.271 175.328 -0.057 0.000 1.078 202 H CA 1.951 57.997 56.048 -0.003 0.000 1.323 202 H CB 0.703 30.491 29.762 0.042 0.000 1.381 202 H HN 0.628 nan 8.280 nan 0.000 0.498 203 T N -0.508 114.163 114.554 0.196 0.000 2.889 203 T HA 0.525 4.874 4.350 -0.001 0.000 0.315 203 T C -1.389 173.318 174.700 0.011 0.000 1.291 203 T CA -0.763 61.372 62.100 0.058 0.000 1.028 203 T CB 1.029 70.020 68.868 0.206 0.000 1.235 203 T HN 0.122 nan 8.240 nan 0.000 0.491 204 I N 3.133 123.666 120.570 -0.062 0.000 2.533 204 I HA 0.596 4.765 4.170 -0.001 0.000 0.290 204 I C -0.923 175.275 176.117 0.135 0.000 1.056 204 I CA -1.125 60.191 61.300 0.027 0.000 1.057 204 I CB 2.358 40.352 38.000 -0.010 0.000 1.240 204 I HN 0.379 nan 8.210 nan 0.000 0.423 205 V N 7.253 127.269 119.914 0.170 0.000 2.444 205 V HA 0.527 4.647 4.120 -0.001 0.000 0.294 205 V C -0.463 175.744 176.094 0.187 0.000 1.022 205 V CA -0.583 61.844 62.300 0.212 0.000 0.850 205 V CB 2.253 34.183 31.823 0.178 0.000 0.992 205 V HN 0.565 nan 8.190 nan 0.000 0.426 206 I N 3.677 124.373 120.570 0.209 0.000 2.534 206 I HA 0.707 4.876 4.170 -0.001 0.000 0.288 206 I C -0.840 175.410 176.117 0.223 0.000 1.077 206 I CA 0.153 61.574 61.300 0.202 0.000 1.051 206 I CB 2.193 40.310 38.000 0.195 0.000 1.234 206 I HN 0.580 nan 8.210 nan 0.000 0.425 207 S N 6.304 122.149 115.700 0.242 0.000 2.561 207 S HA 0.686 5.155 4.470 -0.001 0.000 0.303 207 S C -1.112 173.661 174.600 0.288 0.000 1.110 207 S CA -0.563 57.824 58.200 0.311 0.000 1.034 207 S CB 2.032 65.452 63.200 0.367 0.000 1.010 207 S HN 0.539 nan 8.310 nan 0.000 0.482 208 V N 3.586 123.627 119.914 0.211 0.000 2.841 208 V HA 0.474 4.593 4.120 -0.001 0.000 0.310 208 V C -0.502 175.357 176.094 -0.391 0.000 1.090 208 V CA -0.679 61.599 62.300 -0.037 0.000 0.930 208 V CB 2.013 33.883 31.823 0.078 0.000 1.014 208 V HN 0.955 nan 8.190 nan 0.000 0.425 209 Q N 5.150 124.363 119.800 -0.980 0.000 2.454 209 Q HA 0.340 4.679 4.340 -0.001 0.000 0.247 209 Q C -0.881 174.969 176.000 -0.250 0.000 1.028 209 Q CA 0.093 55.217 55.803 -1.133 0.000 0.910 209 Q CB 0.503 28.726 28.738 -0.859 0.000 1.276 209 Q HN 0.984 nan 8.270 nan 0.000 0.489 210 H N -0.027 119.009 119.070 -0.057 0.000 2.981 210 H HA 0.382 4.937 4.556 -0.001 0.000 0.327 210 H C -1.124 174.285 175.328 0.134 0.000 1.342 210 H CA -1.125 55.000 56.048 0.129 0.000 1.123 210 H CB 0.641 30.545 29.762 0.236 0.000 1.851 210 H HN 0.526 nan 8.280 nan 0.000 0.531 211 N N 0.606 119.534 118.700 0.381 0.000 2.445 211 N HA 0.016 4.755 4.740 -0.001 0.000 0.264 211 N C 1.179 176.866 175.510 0.295 0.000 1.227 211 N CA -0.396 52.810 53.050 0.260 0.000 0.963 211 N CB 1.164 39.786 38.487 0.226 0.000 1.188 211 N HN 0.590 nan 8.380 nan 0.000 0.491 212 E N 0.383 120.697 120.200 0.189 0.000 2.072 212 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 212 E C -0.430 176.225 176.600 0.092 0.000 0.985 212 E CA 1.096 57.587 56.400 0.152 0.000 0.801 212 E CB -0.065 29.696 29.700 0.102 0.000 0.750 212 E HN 0.499 nan 8.360 nan 0.000 0.452 213 D N 1.091 121.536 120.400 0.074 0.000 2.767 213 D HA 0.082 4.721 4.640 -0.001 0.000 0.231 213 D C 0.126 176.413 176.300 -0.021 0.000 1.105 213 D CA 0.338 54.355 54.000 0.030 0.000 1.024 213 D CB 0.017 40.843 40.800 0.043 0.000 1.123 213 D HN -0.001 nan 8.370 nan 0.000 0.470 214 I N 1.213 121.725 120.570 -0.096 0.000 2.690 214 I HA -0.023 4.147 4.170 -0.001 0.000 0.286 214 I C -0.309 175.617 176.117 -0.318 0.000 1.313 214 I CA -0.197 60.939 61.300 -0.273 0.000 1.070 214 I CB 2.021 39.741 38.000 -0.468 0.000 1.323 214 I HN -0.098 nan 8.210 nan 0.000 0.432 215 T N 5.315 119.701 114.554 -0.280 0.000 2.926 215 T HA 0.137 4.487 4.350 -0.001 0.000 0.307 215 T C 1.133 175.653 174.700 -0.300 0.000 1.059 215 T CA -0.012 61.951 62.100 -0.230 0.000 1.122 215 T CB 0.562 69.335 68.868 -0.158 0.000 0.972 215 T HN 0.528 nan 8.240 nan 0.000 0.545 216 L N 3.427 124.520 121.223 -0.217 0.000 2.191 216 L HA 0.061 4.401 4.340 -0.001 0.000 0.212 216 L C 2.459 179.233 176.870 -0.160 0.000 1.103 216 L CA 1.924 56.650 54.840 -0.191 0.000 0.769 216 L CB -0.756 41.249 42.059 -0.091 0.000 0.908 216 L HN 0.900 nan 8.230 nan 0.000 0.438 217 E N -1.012 119.105 120.200 -0.138 0.000 2.107 217 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 217 E C 2.070 178.588 176.600 -0.136 0.000 0.982 217 E CA 0.857 57.193 56.400 -0.106 0.000 0.809 217 E CB 0.002 29.654 29.700 -0.079 0.000 0.756 217 E HN 0.555 nan 8.360 nan 0.000 0.459 218 A N 0.764 123.464 122.820 -0.200 0.000 1.968 218 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 218 A C 2.133 179.536 177.584 -0.302 0.000 1.169 218 A CA 1.065 52.965 52.037 -0.228 0.000 0.638 218 A CB -0.334 18.498 19.000 -0.280 0.000 0.812 218 A HN 0.240 nan 8.150 nan 0.000 0.446 219 M N -0.965 118.361 119.600 -0.458 0.000 2.077 219 M HA -0.124 4.356 4.480 -0.001 0.000 0.261 219 M C 2.341 178.591 176.300 -0.082 0.000 1.070 219 M CA 1.547 56.545 55.300 -0.504 0.000 1.125 219 M CB -0.405 31.859 32.600 -0.559 0.000 1.339 219 M HN 0.316 nan 8.290 nan 0.000 0.409 220 R N 0.068 120.524 120.500 -0.073 0.000 2.127 220 R HA -0.177 4.163 4.340 -0.001 0.000 0.238 220 R C 2.071 178.366 176.300 -0.007 0.000 1.134 220 R CA 1.429 57.528 56.100 -0.002 0.000 0.975 220 R CB -0.362 29.932 30.300 -0.010 0.000 0.865 220 R HN 0.506 nan 8.270 nan 0.000 0.447 221 E N 0.654 120.838 120.200 -0.028 0.000 2.046 221 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 221 E C 1.970 178.584 176.600 0.024 0.000 0.982 221 E CA 0.943 57.329 56.400 -0.023 0.000 0.800 221 E CB -0.002 29.679 29.700 -0.032 0.000 0.756 221 E HN 0.345 nan 8.360 nan 0.000 0.449 222 A N 0.625 123.501 122.820 0.093 0.000 1.933 222 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 222 A C 2.029 179.709 177.584 0.161 0.000 1.175 222 A CA 0.956 53.103 52.037 0.183 0.000 0.628 222 A CB -0.452 18.804 19.000 0.427 0.000 0.814 222 A HN 0.271 nan 8.150 nan 0.000 0.444 223 L N -0.311 121.016 121.223 0.174 0.000 2.093 223 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 223 L C 2.370 179.292 176.870 0.086 0.000 1.085 223 L CA 2.208 57.138 54.840 0.149 0.000 0.755 223 L CB -0.528 41.636 42.059 0.174 0.000 0.904 223 L HN 0.482 nan 8.230 nan 0.000 0.435 224 K N -1.000 119.408 120.400 0.013 0.000 2.044 224 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 224 K C 1.941 178.514 176.600 -0.044 0.000 1.049 224 K CA 0.829 57.063 56.287 -0.089 0.000 0.945 224 K CB 0.219 32.553 32.500 -0.277 0.000 0.724 224 K HN 0.141 nan 8.250 nan 0.000 0.440 225 E N 0.681 120.868 120.200 -0.022 0.000 2.042 225 E HA -0.115 4.234 4.350 -0.001 0.000 0.189 225 E C 2.067 178.680 176.600 0.021 0.000 0.974 225 E CA 1.172 57.570 56.400 -0.004 0.000 0.806 225 E CB -0.021 29.676 29.700 -0.004 0.000 0.769 225 E HN 0.415 nan 8.360 nan 0.000 0.451 226 Q N 0.434 120.256 119.800 0.036 0.000 2.269 226 Q HA -0.025 4.315 4.340 -0.001 0.000 0.201 226 Q C 2.255 178.272 176.000 0.029 0.000 0.946 226 Q CA 1.156 56.978 55.803 0.032 0.000 0.877 226 Q CB 0.438 29.198 28.738 0.037 0.000 0.963 226 Q HN 0.221 nan 8.270 nan 0.000 0.472 227 V N -2.670 117.273 119.914 0.048 0.000 2.721 227 V HA 0.033 4.153 4.120 -0.001 0.000 0.236 227 V C 1.829 177.968 176.094 0.075 0.000 1.116 227 V CA 0.365 62.696 62.300 0.051 0.000 1.148 227 V CB -0.345 31.512 31.823 0.057 0.000 0.886 227 V HN 0.161 nan 8.190 nan 0.000 0.490 228 I N 0.738 121.370 120.570 0.104 0.000 2.113 228 I HA -0.165 4.004 4.170 -0.001 0.000 0.238 228 I C 2.744 178.938 176.117 0.129 0.000 1.070 228 I CA 2.213 63.601 61.300 0.147 0.000 1.332 228 I CB -0.377 37.767 38.000 0.240 0.000 1.044 228 I HN 0.266 nan 8.210 nan 0.000 0.402 229 K N 0.724 121.184 120.400 0.100 0.000 2.362 229 K HA -0.017 4.302 4.320 -0.001 0.000 0.200 229 K C 1.768 178.404 176.600 0.060 0.000 1.046 229 K CA 0.993 57.329 56.287 0.081 0.000 0.952 229 K CB -0.062 32.467 32.500 0.049 0.000 0.753 229 K HN 0.314 nan 8.250 nan 0.000 0.466 230 A N 0.532 123.383 122.820 0.052 0.000 2.251 230 A HA 0.025 4.344 4.320 -0.001 0.000 0.209 230 A C 1.783 179.391 177.584 0.040 0.000 1.187 230 A CA 0.562 52.621 52.037 0.036 0.000 0.823 230 A CB 0.024 19.037 19.000 0.021 0.000 0.846 230 A HN 0.172 nan 8.150 nan 0.000 0.486 231 V N -4.679 115.271 119.914 0.060 0.000 3.350 231 V HA 0.281 4.401 4.120 -0.001 0.000 0.246 231 V C 0.412 176.560 176.094 0.090 0.000 1.363 231 V CA -0.021 62.318 62.300 0.064 0.000 1.162 231 V CB -0.158 31.702 31.823 0.062 0.000 0.947 231 V HN -0.048 nan 8.190 nan 0.000 0.454 232 V N 3.688 123.669 119.914 0.111 0.000 2.432 232 V HA 0.399 4.518 4.120 -0.001 0.000 0.271 232 V C -2.176 174.010 176.094 0.153 0.000 1.046 232 V CA -1.366 61.023 62.300 0.150 0.000 0.945 232 V CB 0.429 32.349 31.823 0.163 0.000 0.992 232 V HN 0.369 nan 8.190 nan 0.000 0.471 233 P HA 0.045 nan 4.420 nan 0.000 0.262 233 P C 0.835 178.145 177.300 0.017 0.000 1.182 233 P CA 0.264 63.427 63.100 0.104 0.000 0.761 233 P CB 0.746 32.534 31.700 0.147 0.000 0.795 234 A N 4.860 127.662 122.820 -0.029 0.000 1.958 234 A HA -0.295 4.025 4.320 -0.001 0.000 0.221 234 A C 2.078 179.593 177.584 -0.116 0.000 1.178 234 A CA 1.958 53.969 52.037 -0.043 0.000 0.642 234 A CB -1.045 17.930 19.000 -0.042 0.000 0.816 234 A HN 0.603 nan 8.150 nan 0.000 0.453 235 K N -1.714 118.522 120.400 -0.273 0.000 2.160 235 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 235 K C 1.497 177.840 176.600 -0.427 0.000 1.047 235 K CA 1.996 58.026 56.287 -0.429 0.000 0.930 235 K CB -0.270 31.812 32.500 -0.698 0.000 0.720 235 K HN 0.636 nan 8.250 nan 0.000 0.450 236 Y N 0.341 120.640 120.300 -0.001 0.000 2.503 236 Y HA 0.183 4.732 4.550 -0.001 0.000 0.278 236 Y C 0.715 176.616 175.900 0.002 0.000 1.111 236 Y CA -0.150 57.946 58.100 -0.008 0.000 1.270 236 Y CB 0.076 38.530 38.460 -0.010 0.000 1.063 236 Y HN -0.127 nan 8.280 nan 0.000 0.548 237 L N 1.280 122.578 121.223 0.124 0.000 2.416 237 L HA 0.175 4.514 4.340 -0.001 0.000 0.272 237 L C -0.302 176.610 176.870 0.069 0.000 1.161 237 L CA 0.227 55.133 54.840 0.110 0.000 0.845 237 L CB 0.728 42.868 42.059 0.136 0.000 1.119 237 L HN 0.144 nan 8.230 nan 0.000 0.464 238 D N -0.067 120.371 120.400 0.064 0.000 2.687 238 D HA 0.162 4.801 4.640 -0.001 0.000 0.264 238 D C 0.342 176.676 176.300 0.057 0.000 1.091 238 D CA -0.523 53.499 54.000 0.037 0.000 1.123 238 D CB 1.545 42.346 40.800 0.002 0.000 1.407 238 D HN 0.439 nan 8.370 nan 0.000 0.591 239 E N -0.629 119.590 120.200 0.032 0.000 2.447 239 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 239 E C -0.073 176.544 176.600 0.029 0.000 1.028 239 E CA 0.414 56.837 56.400 0.037 0.000 0.876 239 E CB 0.382 30.094 29.700 0.019 0.000 0.885 239 E HN 0.360 nan 8.360 nan 0.000 0.500 240 D N -0.096 120.303 120.400 -0.002 0.000 2.417 240 D HA 0.014 4.654 4.640 -0.001 0.000 0.207 240 D C 0.127 176.376 176.300 -0.086 0.000 1.075 240 D CA 0.194 54.169 54.000 -0.041 0.000 0.851 240 D CB 0.422 41.178 40.800 -0.074 0.000 0.976 240 D HN -0.099 nan 8.370 nan 0.000 0.505 241 T N 2.171 116.678 114.554 -0.078 0.000 2.849 241 T HA 0.018 4.367 4.350 -0.001 0.000 0.289 241 T C 0.872 175.424 174.700 -0.247 0.000 1.010 241 T CA 0.392 62.379 62.100 -0.189 0.000 1.161 241 T CB 0.437 69.180 68.868 -0.208 0.000 0.989 241 T HN 0.006 nan 8.240 nan 0.000 0.523 242 I N 3.847 124.253 120.570 -0.274 0.000 2.342 242 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 242 I C -0.483 175.385 176.117 -0.415 0.000 1.010 242 I CA -0.629 60.529 61.300 -0.237 0.000 1.308 242 I CB 0.583 38.517 38.000 -0.111 0.000 1.400 242 I HN 0.567 nan 8.210 nan 0.000 0.488 243 Y N 4.421 124.592 120.300 -0.217 0.000 2.352 243 Y HA 0.417 4.967 4.550 -0.001 0.000 0.339 243 Y C 0.065 175.789 175.900 -0.293 0.000 0.992 243 Y CA -0.658 57.348 58.100 -0.156 0.000 1.100 243 Y CB 1.134 39.564 38.460 -0.051 0.000 1.192 243 Y HN 0.420 nan 8.280 nan 0.000 0.458 244 H N 5.253 124.449 119.070 0.210 0.000 2.541 244 H HA 0.343 4.898 4.556 -0.001 0.000 0.246 244 H C -1.203 174.223 175.328 0.162 0.000 1.341 244 H CA -0.452 55.689 56.048 0.154 0.000 1.469 244 H CB 0.538 30.368 29.762 0.113 0.000 1.472 244 H HN 0.581 nan 8.280 nan 0.000 0.503 245 L N 2.970 124.341 121.223 0.247 0.000 2.257 245 L HA 0.211 4.551 4.340 -0.001 0.000 0.290 245 L C 0.285 177.264 176.870 0.181 0.000 1.044 245 L CA -0.747 54.215 54.840 0.205 0.000 0.810 245 L CB 0.943 43.098 42.059 0.159 0.000 1.193 245 L HN 0.372 nan 8.230 nan 0.000 0.425 246 Q N 0.952 120.873 119.800 0.202 0.000 2.453 246 Q HA -0.169 4.170 4.340 -0.001 0.000 0.330 246 Q C -1.945 174.157 176.000 0.169 0.000 1.417 246 Q CA 0.189 56.115 55.803 0.204 0.000 0.902 246 Q CB -1.234 27.607 28.738 0.173 0.000 1.154 246 Q HN 0.592 nan 8.270 nan 0.000 0.395 247 P HA -0.097 nan 4.420 nan 0.000 0.215 247 P C 0.830 178.185 177.300 0.092 0.000 1.157 247 P CA 1.250 64.424 63.100 0.125 0.000 0.868 247 P CB 0.136 31.887 31.700 0.085 0.000 0.788 248 S N -0.956 114.801 115.700 0.094 0.000 2.803 248 S HA 0.354 4.824 4.470 -0.001 0.000 0.228 248 S C 1.331 175.986 174.600 0.092 0.000 0.953 248 S CA 0.449 58.691 58.200 0.069 0.000 0.983 248 S CB -1.087 62.138 63.200 0.042 0.000 0.784 248 S HN 0.414 nan 8.310 nan 0.000 0.498 249 G N 2.550 111.417 108.800 0.112 0.000 2.557 249 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.292 249 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.292 249 G C -0.203 174.815 174.900 0.197 0.000 1.162 249 G CA -0.379 44.792 45.100 0.119 0.000 0.964 249 G HN 0.429 nan 8.290 nan 0.000 0.541 250 R N 0.039 120.667 120.500 0.212 0.000 2.528 250 R HA 0.626 4.965 4.340 -0.001 0.000 0.271 250 R C -0.753 175.748 176.300 0.334 0.000 1.056 250 R CA -0.363 55.954 56.100 0.362 0.000 1.117 250 R CB 1.080 31.552 30.300 0.286 0.000 1.085 250 R HN 0.679 nan 8.270 nan 0.000 0.530 251 F N 2.035 122.018 119.950 0.056 0.000 2.824 251 F HA 0.176 4.703 4.527 -0.001 0.000 0.368 251 F C -0.289 175.194 175.800 -0.528 0.000 1.398 251 F CA -0.823 57.098 58.000 -0.133 0.000 1.142 251 F CB -0.360 38.659 39.000 0.031 0.000 1.997 251 F HN 0.176 nan 8.300 nan 0.000 0.598 252 V N 2.236 122.082 119.914 -0.114 0.000 2.365 252 V HA -0.061 4.058 4.120 -0.001 0.000 0.232 252 V C 2.019 178.136 176.094 0.037 0.000 1.065 252 V CA 0.765 62.944 62.300 -0.202 0.000 1.054 252 V CB -0.118 31.688 31.823 -0.029 0.000 0.685 252 V HN 0.343 nan 8.190 nan 0.000 0.480 253 I N 1.688 122.311 120.570 0.088 0.000 3.646 253 I HA 0.084 4.253 4.170 -0.001 0.000 0.301 253 I C 2.229 178.438 176.117 0.154 0.000 1.276 253 I CA 0.935 62.300 61.300 0.109 0.000 1.254 253 I CB -2.071 35.970 38.000 0.069 0.000 1.020 253 I HN 0.380 nan 8.210 nan 0.000 0.473 254 G N 1.638 110.591 108.800 0.254 0.000 2.679 254 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.217 254 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.217 254 G C 1.122 176.199 174.900 0.295 0.000 1.267 254 G CA 1.077 46.336 45.100 0.265 0.000 0.799 254 G HN 0.561 nan 8.290 nan 0.000 0.606 255 G N -0.066 109.020 108.800 0.476 0.000 2.633 255 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.263 255 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.263 255 G C -2.448 172.609 174.900 0.262 0.000 1.310 255 G CA 0.133 45.461 45.100 0.380 0.000 0.914 255 G HN 0.727 nan 8.290 nan 0.000 0.569 256 P HA 0.248 nan 4.420 nan 0.000 0.266 256 P C 0.260 177.624 177.300 0.105 0.000 1.586 256 P CA 0.318 63.480 63.100 0.102 0.000 1.088 256 P CB 0.572 32.279 31.700 0.011 0.000 1.584 257 Q N 1.823 121.643 119.800 0.033 0.000 2.129 257 Q HA 0.177 4.517 4.340 -0.001 0.000 0.164 257 Q C 1.284 177.263 176.000 -0.036 0.000 0.573 257 Q CA 0.150 55.949 55.803 -0.007 0.000 0.812 257 Q CB -0.826 27.899 28.738 -0.022 0.000 1.106 257 Q HN 0.188 nan 8.270 nan 0.000 0.405 258 G N 3.102 111.867 108.800 -0.058 0.000 2.379 258 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.281 258 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.281 258 G C -0.568 174.299 174.900 -0.055 0.000 0.855 258 G CA 1.001 46.055 45.100 -0.077 0.000 1.105 258 G HN 0.586 nan 8.290 nan 0.000 0.482 259 D N -0.807 119.567 120.400 -0.044 0.000 3.350 259 D HA 0.132 4.771 4.640 -0.001 0.000 0.192 259 D C 0.850 177.135 176.300 -0.025 0.000 1.258 259 D CA 2.584 56.564 54.000 -0.033 0.000 0.762 259 D CB -1.026 39.755 40.800 -0.033 0.000 0.888 259 D HN 1.963 nan 8.370 nan 0.000 0.415 260 A N 0.678 123.487 122.820 -0.020 0.000 2.495 260 A HA 0.314 4.634 4.320 -0.001 0.000 0.547 260 A C 0.774 178.357 177.584 -0.002 0.000 0.684 260 A CA -0.101 51.932 52.037 -0.007 0.000 0.450 260 A CB -1.052 17.943 19.000 -0.008 0.000 3.088 260 A HN 0.983 nan 8.150 nan 0.000 0.456 261 G N 0.271 109.077 108.800 0.009 0.000 2.406 261 G HA2 0.630 4.590 3.960 -0.001 0.000 0.251 261 G HA3 0.630 4.590 3.960 -0.001 0.000 0.251 261 G C -0.022 174.893 174.900 0.025 0.000 1.271 261 G CA 0.412 45.520 45.100 0.015 0.000 0.859 261 G HN 1.692 nan 8.290 nan 0.000 0.540 262 V N 1.053 120.987 119.914 0.033 0.000 3.078 262 V HA 0.489 4.609 4.120 -0.001 0.000 0.311 262 V C 0.199 176.309 176.094 0.027 0.000 1.138 262 V CA -0.840 61.474 62.300 0.023 0.000 1.007 262 V CB 2.497 34.328 31.823 0.012 0.000 1.045 262 V HN 0.817 nan 8.190 nan 0.000 0.432 263 T N 1.717 116.279 114.554 0.013 0.000 2.856 263 T HA 0.519 4.868 4.350 -0.001 0.000 0.292 263 T C 0.970 175.663 174.700 -0.011 0.000 0.980 263 T CA 0.729 62.834 62.100 0.009 0.000 1.091 263 T CB 1.093 69.964 68.868 0.005 0.000 0.936 263 T HN 1.643 nan 8.240 nan 0.000 0.503 264 G N 2.209 110.997 108.800 -0.020 0.000 2.155 264 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 264 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 264 G C 0.889 175.744 174.900 -0.074 0.000 0.983 264 G CA 0.209 45.271 45.100 -0.063 0.000 0.676 264 G HN 0.649 nan 8.290 nan 0.000 0.528 265 R N -0.489 119.987 120.500 -0.040 0.000 2.334 265 R HA 0.162 4.502 4.340 -0.001 0.000 0.216 265 R C 0.727 177.000 176.300 -0.045 0.000 0.905 265 R CA 0.293 56.370 56.100 -0.038 0.000 1.064 265 R CB 0.108 30.408 30.300 -0.001 0.000 1.046 265 R HN 0.128 nan 8.270 nan 0.000 0.508 266 K N 1.019 121.388 120.400 -0.051 0.000 3.135 266 K HA 0.202 4.522 4.320 -0.001 0.000 0.210 266 K C 0.886 177.430 176.600 -0.093 0.000 1.176 266 K CA -0.160 56.092 56.287 -0.057 0.000 1.064 266 K CB 0.125 32.604 32.500 -0.034 0.000 1.009 266 K HN -0.047 nan 8.250 nan 0.000 0.472 267 I N 0.866 121.333 120.570 -0.170 0.000 2.264 267 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 267 I C 1.343 177.321 176.117 -0.232 0.000 1.111 267 I CA 1.232 62.355 61.300 -0.296 0.000 1.382 267 I CB -0.241 37.475 38.000 -0.472 0.000 1.060 267 I HN 0.318 nan 8.210 nan 0.000 0.418 268 I N 0.259 120.745 120.570 -0.140 0.000 2.584 268 I HA -0.094 4.075 4.170 -0.001 0.000 0.255 268 I C 2.531 178.700 176.117 0.087 0.000 1.145 268 I CA 0.942 62.239 61.300 -0.005 0.000 1.462 268 I CB -1.225 36.771 38.000 -0.007 0.000 1.102 268 I HN 0.129 nan 8.210 nan 0.000 0.433 269 V N -1.833 118.121 119.914 0.067 0.000 3.217 269 V HA -0.022 4.097 4.120 -0.001 0.000 0.264 269 V C 1.535 177.782 176.094 0.256 0.000 1.135 269 V CA 1.381 63.771 62.300 0.150 0.000 1.142 269 V CB -0.593 31.298 31.823 0.114 0.000 0.754 269 V HN 0.145 nan 8.190 nan 0.000 0.484 270 D N 1.110 121.597 120.400 0.145 0.000 2.348 270 D HA 0.065 4.705 4.640 -0.001 0.000 0.211 270 D C 1.777 178.111 176.300 0.057 0.000 0.998 270 D CA 1.422 55.508 54.000 0.144 0.000 0.873 270 D CB 0.629 41.419 40.800 -0.016 0.000 0.925 270 D HN 0.809 nan 8.370 nan 0.000 0.524 271 T N -2.273 112.351 114.554 0.117 0.000 2.709 271 T HA 0.071 4.421 4.350 -0.001 0.000 0.174 271 T C 1.055 175.774 174.700 0.030 0.000 0.774 271 T CA -0.166 61.979 62.100 0.076 0.000 1.309 271 T CB -0.271 68.752 68.868 0.259 0.000 2.586 271 T HN -0.101 nan 8.240 nan 0.000 0.401 272 Y N 1.263 121.852 120.300 0.482 0.000 2.584 272 Y HA 0.570 5.120 4.550 -0.001 0.000 0.254 272 Y C 1.713 177.789 175.900 0.294 0.000 1.177 272 Y CA -0.602 57.727 58.100 0.382 0.000 1.216 272 Y CB 0.112 38.746 38.460 0.290 0.000 1.172 272 Y HN 0.860 nan 8.280 nan 0.000 0.529 273 G N 0.475 109.478 108.800 0.339 0.000 2.221 273 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.265 273 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.265 273 G C 1.066 176.171 174.900 0.341 0.000 1.041 273 G CA 0.385 45.656 45.100 0.285 0.000 0.807 273 G HN 1.212 nan 8.290 nan 0.000 0.502 274 G N -2.417 106.556 108.800 0.288 0.000 2.149 274 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.235 274 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.235 274 G C 0.908 175.916 174.900 0.181 0.000 1.018 274 G CA 1.003 46.235 45.100 0.220 0.000 0.728 274 G HN 0.954 nan 8.290 nan 0.000 0.508 275 W N 0.077 121.330 121.300 -0.077 0.000 2.699 275 W HA 0.310 4.970 4.660 -0.000 0.000 0.265 275 W C 1.588 177.676 176.519 -0.719 0.000 1.210 275 W CA 1.412 58.470 57.345 -0.478 0.000 1.414 275 W CB -0.044 29.020 29.460 -0.660 0.000 1.043 275 W HN 0.320 nan 8.180 nan 0.000 0.599 276 G N 0.586 109.164 108.800 -0.370 0.000 3.287 276 G HA2 0.409 4.368 3.960 -0.001 0.000 0.172 276 G HA3 0.409 4.368 3.960 -0.001 0.000 0.172 276 G C -0.830 173.908 174.900 -0.271 0.000 1.922 276 G CA 0.659 45.458 45.100 -0.501 0.000 0.952 276 G HN 0.147 nan 8.290 nan 0.000 0.520 277 A N -1.989 120.670 122.820 -0.268 0.000 2.594 277 A HA 0.700 5.020 4.320 -0.001 0.000 0.295 277 A C -1.659 175.776 177.584 -0.248 0.000 1.071 277 A CA -0.455 51.257 52.037 -0.543 0.000 0.685 277 A CB 1.419 19.525 19.000 -1.490 0.000 1.285 277 A HN 0.815 nan 8.150 nan 0.000 0.405 278 H N -0.120 118.861 119.070 -0.149 0.000 2.877 278 H HA 0.472 5.028 4.556 -0.001 0.000 0.347 278 H C 1.018 176.468 175.328 0.203 0.000 1.042 278 H CA 0.144 56.282 56.048 0.150 0.000 1.276 278 H CB 1.929 31.747 29.762 0.093 0.000 1.681 278 H HN 0.829 nan 8.280 nan 0.000 0.521 279 G N 1.915 111.022 108.800 0.511 0.000 2.650 279 G HA2 0.246 4.206 3.960 -0.001 0.000 0.214 279 G HA3 0.246 4.206 3.960 -0.001 0.000 0.214 279 G C 1.135 176.198 174.900 0.271 0.000 1.136 279 G CA 0.479 45.802 45.100 0.371 0.000 0.789 279 G HN 1.061 nan 8.290 nan 0.000 0.536 280 G N -1.528 107.519 108.800 0.412 0.000 2.184 280 G HA2 0.013 3.973 3.960 -0.001 0.000 0.206 280 G HA3 0.013 3.973 3.960 -0.001 0.000 0.206 280 G C 0.670 175.603 174.900 0.054 0.000 0.995 280 G CA 0.144 45.313 45.100 0.117 0.000 0.651 280 G HN 1.040 nan 8.290 nan 0.000 0.511 281 G N 0.551 109.428 108.800 0.128 0.000 2.378 281 G HA2 0.689 4.649 3.960 -0.001 0.000 0.255 281 G HA3 0.689 4.649 3.960 -0.001 0.000 0.255 281 G C 0.412 175.221 174.900 -0.152 0.000 1.270 281 G CA 0.946 46.046 45.100 0.001 0.000 0.876 281 G HN 1.461 nan 8.290 nan 0.000 0.521 282 A N 1.882 124.588 122.820 -0.191 0.000 2.302 282 A HA 0.745 5.064 4.320 -0.001 0.000 0.285 282 A C 0.303 177.755 177.584 -0.220 0.000 1.105 282 A CA -0.521 51.337 52.037 -0.298 0.000 0.816 282 A CB 0.678 19.580 19.000 -0.164 0.000 1.067 282 A HN 0.533 nan 8.150 nan 0.000 0.489 283 F N 0.880 120.749 119.950 -0.136 0.000 2.202 283 F HA 0.119 4.645 4.527 -0.001 0.000 0.279 283 F C 1.705 177.445 175.800 -0.099 0.000 1.077 283 F CA 0.181 58.079 58.000 -0.170 0.000 1.193 283 F CB -1.206 37.638 39.000 -0.260 0.000 1.090 283 F HN 0.389 nan 8.300 nan 0.000 0.516 284 S N 0.305 116.130 115.700 0.208 0.000 2.702 284 S HA 0.296 4.766 4.470 -0.001 0.000 0.314 284 S C 1.241 175.856 174.600 0.024 0.000 1.244 284 S CA 0.978 59.252 58.200 0.123 0.000 1.058 284 S CB -0.332 62.946 63.200 0.129 0.000 0.783 284 S HN 0.842 nan 8.310 nan 0.000 0.503 285 G N 3.045 111.838 108.800 -0.013 0.000 2.213 285 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.236 285 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.236 285 G C -0.214 174.628 174.900 -0.096 0.000 0.991 285 G CA -0.062 45.012 45.100 -0.044 0.000 0.629 285 G HN 0.613 nan 8.290 nan 0.000 0.517 286 K N 1.575 121.897 120.400 -0.131 0.000 2.182 286 K HA 0.519 4.838 4.320 -0.001 0.000 0.262 286 K C -0.153 176.274 176.600 -0.287 0.000 0.957 286 K CA -0.422 55.759 56.287 -0.178 0.000 0.842 286 K CB 1.527 33.942 32.500 -0.141 0.000 1.099 286 K HN 0.374 nan 8.250 nan 0.000 0.438 287 D N 0.648 120.872 120.400 -0.294 0.000 2.414 287 D HA -0.101 4.539 4.640 -0.001 0.000 0.259 287 D C 0.960 177.040 176.300 -0.367 0.000 1.269 287 D CA -0.155 53.629 54.000 -0.361 0.000 1.028 287 D CB 0.106 40.670 40.800 -0.395 0.000 1.093 287 D HN 0.625 nan 8.370 nan 0.000 0.545 288 Y N -2.885 117.329 120.300 -0.143 0.000 2.639 288 Y HA 0.012 4.562 4.550 -0.001 0.000 0.297 288 Y C 1.742 177.591 175.900 -0.085 0.000 1.151 288 Y CA 0.887 58.944 58.100 -0.073 0.000 1.335 288 Y CB -1.321 37.186 38.460 0.078 0.000 0.994 288 Y HN 0.310 nan 8.280 nan 0.000 0.548 289 T N -3.082 111.183 114.554 -0.481 0.000 3.088 289 T HA 0.106 4.455 4.350 -0.001 0.000 0.259 289 T C 0.386 174.965 174.700 -0.202 0.000 1.122 289 T CA -0.078 61.855 62.100 -0.278 0.000 1.095 289 T CB -0.106 68.569 68.868 -0.322 0.000 0.930 289 T HN -0.000 nan 8.240 nan 0.000 0.508 290 K N 2.665 122.935 120.400 -0.216 0.000 2.285 290 K HA 0.350 4.669 4.320 -0.001 0.000 0.286 290 K C 1.279 177.766 176.600 -0.189 0.000 1.072 290 K CA -0.378 55.799 56.287 -0.182 0.000 0.913 290 K CB 1.231 33.630 32.500 -0.169 0.000 1.067 290 K HN 0.086 nan 8.250 nan 0.000 0.479 291 V N -0.358 119.436 119.914 -0.201 0.000 2.688 291 V HA -0.245 3.874 4.120 -0.001 0.000 0.256 291 V C 1.138 177.129 176.094 -0.171 0.000 1.084 291 V CA 1.566 63.714 62.300 -0.252 0.000 1.103 291 V CB -0.288 31.311 31.823 -0.373 0.000 0.688 291 V HN 0.588 nan 8.190 nan 0.000 0.480 292 D N 0.330 120.665 120.400 -0.110 0.000 2.182 292 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 292 D C 2.237 178.556 176.300 0.031 0.000 0.986 292 D CA 1.805 55.797 54.000 -0.013 0.000 0.847 292 D CB 0.002 40.802 40.800 -0.001 0.000 0.942 292 D HN 0.574 nan 8.370 nan 0.000 0.467 293 R N -0.112 120.276 120.500 -0.187 0.000 2.039 293 R HA 0.049 4.388 4.340 -0.001 0.000 0.218 293 R C 2.418 178.144 176.300 -0.956 0.000 1.220 293 R CA 0.687 56.411 56.100 -0.626 0.000 0.993 293 R CB -0.019 29.930 30.300 -0.584 0.000 0.881 293 R HN -0.094 nan 8.270 nan 0.000 0.450 294 S N 1.001 116.365 115.700 -0.560 0.000 2.377 294 S HA -0.252 4.217 4.470 -0.001 0.000 0.224 294 S C 2.026 176.508 174.600 -0.196 0.000 1.042 294 S CA 1.702 59.702 58.200 -0.334 0.000 1.086 294 S CB -0.523 62.604 63.200 -0.123 0.000 0.995 294 S HN 0.567 nan 8.310 nan 0.000 0.428 295 A N 1.219 123.953 122.820 -0.142 0.000 1.972 295 A HA 0.111 4.430 4.320 -0.001 0.000 0.219 295 A C 2.300 179.919 177.584 0.058 0.000 1.169 295 A CA 1.743 53.790 52.037 0.017 0.000 0.635 295 A CB -0.948 18.063 19.000 0.018 0.000 0.810 295 A HN 0.543 nan 8.150 nan 0.000 0.446 296 A N -1.287 121.518 122.820 -0.025 0.000 1.930 296 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 296 A C 2.069 179.738 177.584 0.142 0.000 1.175 296 A CA 1.381 53.477 52.037 0.098 0.000 0.627 296 A CB -0.662 18.462 19.000 0.206 0.000 0.815 296 A HN 0.521 nan 8.150 nan 0.000 0.443 297 Y N -0.134 120.060 120.300 -0.176 0.000 2.200 297 Y HA -0.052 4.497 4.550 -0.001 0.000 0.290 297 Y C 2.990 178.894 175.900 0.008 0.000 1.137 297 Y CA 0.223 58.127 58.100 -0.327 0.000 1.163 297 Y CB -1.326 36.668 38.460 -0.777 0.000 0.988 297 Y HN 0.337 nan 8.280 nan 0.000 0.518 298 A N 0.174 123.141 122.820 0.245 0.000 1.908 298 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 298 A C 2.542 180.272 177.584 0.242 0.000 1.181 298 A CA 2.107 54.348 52.037 0.339 0.000 0.627 298 A CB -1.145 18.028 19.000 0.288 0.000 0.818 298 A HN 0.369 nan 8.150 nan 0.000 0.445 299 A N -0.170 122.734 122.820 0.140 0.000 1.933 299 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 299 A C 2.163 179.778 177.584 0.051 0.000 1.175 299 A CA 2.123 54.194 52.037 0.056 0.000 0.628 299 A CB -0.413 18.633 19.000 0.076 0.000 0.814 299 A HN 0.515 nan 8.150 nan 0.000 0.444 300 R N -1.242 119.304 120.500 0.077 0.000 2.075 300 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 300 R C 1.764 178.189 176.300 0.208 0.000 1.126 300 R CA 1.829 57.954 56.100 0.043 0.000 0.963 300 R CB -0.982 29.201 30.300 -0.196 0.000 0.858 300 R HN 0.613 nan 8.270 nan 0.000 0.435 301 W N 1.159 122.510 121.300 0.085 0.000 2.315 301 W HA -0.252 4.408 4.660 -0.001 0.000 0.323 301 W C 2.108 178.606 176.519 -0.036 0.000 1.233 301 W CA 2.771 60.182 57.345 0.109 0.000 1.267 301 W CB -1.103 28.454 29.460 0.161 0.000 1.160 301 W HN 0.094 nan 8.180 nan 0.000 0.474 302 V N 0.375 120.104 119.914 -0.308 0.000 2.407 302 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 302 V C 2.109 178.048 176.094 -0.258 0.000 1.055 302 V CA 2.623 64.505 62.300 -0.697 0.000 1.049 302 V CB -1.792 29.442 31.823 -0.983 0.000 0.662 302 V HN 0.241 nan 8.190 nan 0.000 0.455 303 A N 0.538 123.279 122.820 -0.131 0.000 1.877 303 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 303 A C 2.429 179.981 177.584 -0.052 0.000 1.186 303 A CA 2.260 54.243 52.037 -0.089 0.000 0.620 303 A CB -0.713 18.242 19.000 -0.075 0.000 0.822 303 A HN 0.630 nan 8.150 nan 0.000 0.443 304 K N -0.221 120.192 120.400 0.022 0.000 2.097 304 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 304 K C 2.225 178.862 176.600 0.062 0.000 1.049 304 K CA 1.530 57.857 56.287 0.067 0.000 0.933 304 K CB -0.160 32.441 32.500 0.169 0.000 0.717 304 K HN 0.441 nan 8.250 nan 0.000 0.442 305 S N 1.017 116.750 115.700 0.054 0.000 2.368 305 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 305 S C 1.752 176.380 174.600 0.047 0.000 1.030 305 S CA 0.992 59.233 58.200 0.067 0.000 0.999 305 S CB -0.216 63.044 63.200 0.100 0.000 0.844 305 S HN 0.139 nan 8.310 nan 0.000 0.459 306 L N 1.675 122.899 121.223 0.003 0.000 1.989 306 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 306 L C 2.663 179.522 176.870 -0.017 0.000 1.071 306 L CA 1.614 56.437 54.840 -0.028 0.000 0.749 306 L CB -1.292 40.725 42.059 -0.070 0.000 0.890 306 L HN 0.388 nan 8.230 nan 0.000 0.431 307 V N -3.049 116.852 119.914 -0.021 0.000 2.427 307 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 307 V C 2.568 178.674 176.094 0.020 0.000 1.051 307 V CA 1.587 63.879 62.300 -0.013 0.000 1.048 307 V CB -0.685 31.113 31.823 -0.042 0.000 0.666 307 V HN 0.262 nan 8.190 nan 0.000 0.456 308 K N 1.594 122.016 120.400 0.036 0.000 2.097 308 K HA 0.177 4.497 4.320 -0.001 0.000 0.206 308 K C 1.970 178.615 176.600 0.075 0.000 1.049 308 K CA 1.537 57.857 56.287 0.054 0.000 0.933 308 K CB -0.854 31.687 32.500 0.068 0.000 0.717 308 K HN 0.647 nan 8.250 nan 0.000 0.442 309 A N -0.654 122.225 122.820 0.098 0.000 2.276 309 A HA 0.292 4.611 4.320 -0.001 0.000 0.212 309 A C 1.306 179.016 177.584 0.211 0.000 1.230 309 A CA 0.718 52.864 52.037 0.182 0.000 0.844 309 A CB -0.821 18.329 19.000 0.251 0.000 0.860 309 A HN 0.404 nan 8.150 nan 0.000 0.486 310 G N -0.773 108.096 108.800 0.115 0.000 2.196 310 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.268 310 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.268 310 G C 0.798 175.745 174.900 0.078 0.000 0.975 310 G CA 0.682 45.842 45.100 0.100 0.000 0.648 310 G HN 0.544 nan 8.290 nan 0.000 0.538 311 L N -0.110 121.131 121.223 0.030 0.000 2.551 311 L HA 0.240 4.579 4.340 -0.001 0.000 0.228 311 L C 1.523 178.365 176.870 -0.047 0.000 1.153 311 L CA 0.835 55.635 54.840 -0.066 0.000 0.851 311 L CB -0.564 41.368 42.059 -0.213 0.000 0.959 311 L HN 0.887 nan 8.230 nan 0.000 0.451 312 C N -4.714 114.576 119.300 -0.017 0.000 3.045 312 C HA 0.247 4.706 4.460 -0.001 0.000 0.338 312 C C 0.753 175.742 174.990 -0.002 0.000 1.267 312 C CA -1.207 57.807 59.018 -0.008 0.000 1.177 312 C CB 1.494 29.222 27.740 -0.021 0.000 1.380 312 C HN 0.220 nan 8.230 nan 0.000 0.469 313 R N 0.048 120.555 120.500 0.011 0.000 2.308 313 R HA 0.330 4.669 4.340 -0.001 0.000 0.202 313 R C 0.550 176.833 176.300 -0.030 0.000 0.898 313 R CA 0.187 56.287 56.100 -0.001 0.000 1.046 313 R CB 0.431 30.741 30.300 0.018 0.000 1.026 313 R HN 0.713 nan 8.270 nan 0.000 0.512 314 R N 0.815 121.313 120.500 -0.003 0.000 2.572 314 R HA 0.221 4.561 4.340 -0.001 0.000 0.273 314 R C -1.818 174.534 176.300 0.087 0.000 1.168 314 R CA -0.357 55.725 56.100 -0.030 0.000 1.021 314 R CB 1.659 31.984 30.300 0.042 0.000 1.249 314 R HN -0.059 nan 8.270 nan 0.000 0.423 315 V N 2.096 121.968 119.914 -0.070 0.000 2.962 315 V HA 0.635 4.755 4.120 -0.001 0.000 0.313 315 V C -1.040 175.098 176.094 0.074 0.000 1.099 315 V CA -1.093 61.217 62.300 0.017 0.000 0.971 315 V CB 2.277 34.064 31.823 -0.059 0.000 1.028 315 V HN 0.597 nan 8.190 nan 0.000 0.430 316 L N 3.967 125.314 121.223 0.206 0.000 2.462 316 L HA 0.545 4.885 4.340 -0.001 0.000 0.255 316 L C -0.602 176.423 176.870 0.259 0.000 1.076 316 L CA -0.316 54.721 54.840 0.329 0.000 0.920 316 L CB 1.268 43.594 42.059 0.446 0.000 1.214 316 L HN 0.780 nan 8.230 nan 0.000 0.472 317 V N 5.541 125.535 119.914 0.134 0.000 2.530 317 V HA 0.349 4.469 4.120 -0.001 0.000 0.282 317 V C -0.198 175.972 176.094 0.127 0.000 1.048 317 V CA -0.097 62.226 62.300 0.038 0.000 0.997 317 V CB 1.668 33.456 31.823 -0.058 0.000 0.987 317 V HN 0.925 nan 8.190 nan 0.000 0.477 318 Q N 5.021 124.853 119.800 0.052 0.000 2.339 318 Q HA 0.542 4.881 4.340 -0.001 0.000 0.268 318 Q C -1.613 174.304 176.000 -0.138 0.000 1.027 318 Q CA -0.464 55.350 55.803 0.019 0.000 0.759 318 Q CB 1.968 30.829 28.738 0.205 0.000 1.244 318 Q HN 0.758 nan 8.270 nan 0.000 0.464 319 V N 3.752 123.552 119.914 -0.189 0.000 2.384 319 V HA 0.564 4.683 4.120 -0.001 0.000 0.287 319 V C -0.985 174.929 176.094 -0.300 0.000 1.020 319 V CA -0.087 62.064 62.300 -0.249 0.000 0.850 319 V CB 1.805 33.499 31.823 -0.215 0.000 0.987 319 V HN 0.823 nan 8.190 nan 0.000 0.436 320 S N 6.251 121.747 115.700 -0.341 0.000 2.509 320 S HA 0.762 5.231 4.470 -0.001 0.000 0.297 320 S C -1.292 173.081 174.600 -0.378 0.000 1.118 320 S CA -0.256 57.793 58.200 -0.253 0.000 1.074 320 S CB 1.370 64.478 63.200 -0.154 0.000 1.038 320 S HN 0.699 nan 8.310 nan 0.000 0.498 321 Y N 0.359 120.625 120.300 -0.056 0.000 2.524 321 Y HA 0.670 5.220 4.550 -0.001 0.000 0.344 321 Y C 0.105 175.988 175.900 -0.029 0.000 1.012 321 Y CA -0.986 57.092 58.100 -0.036 0.000 1.068 321 Y CB 1.644 40.085 38.460 -0.033 0.000 1.249 321 Y HN 0.737 nan 8.280 nan 0.000 0.468 322 A N 2.726 125.638 122.820 0.153 0.000 2.331 322 A HA 0.533 4.853 4.320 -0.001 0.000 0.320 322 A C -0.762 176.866 177.584 0.073 0.000 1.138 322 A CA -0.814 51.270 52.037 0.079 0.000 0.790 322 A CB 0.516 19.543 19.000 0.044 0.000 1.206 322 A HN 0.872 nan 8.150 nan 0.000 0.470 323 I N 2.877 123.473 120.570 0.043 0.000 2.828 323 I HA 0.271 4.440 4.170 -0.001 0.000 0.292 323 I C 1.287 177.417 176.117 0.021 0.000 1.206 323 I CA 2.272 63.586 61.300 0.022 0.000 1.420 323 I CB 0.344 38.349 38.000 0.009 0.000 1.368 323 I HN 1.248 nan 8.210 nan 0.000 0.556 324 G N 4.972 113.782 108.800 0.017 0.000 2.399 324 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 324 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 324 G C 0.147 175.064 174.900 0.029 0.000 1.096 324 G CA -0.020 45.090 45.100 0.017 0.000 0.650 324 G HN 0.624 nan 8.290 nan 0.000 0.512 325 V N 2.055 121.996 119.914 0.044 0.000 2.614 325 V HA 0.591 4.710 4.120 -0.001 0.000 0.291 325 V C 1.611 177.757 176.094 0.088 0.000 1.049 325 V CA 0.792 63.127 62.300 0.058 0.000 1.038 325 V CB 1.159 33.016 31.823 0.057 0.000 0.980 325 V HN 0.961 nan 8.190 nan 0.000 0.481 326 A N 3.375 126.245 122.820 0.082 0.000 1.861 326 A HA 0.084 4.403 4.320 -0.001 0.000 0.212 326 A C 1.197 178.876 177.584 0.157 0.000 1.199 326 A CA 0.396 52.496 52.037 0.105 0.000 0.613 326 A CB -0.264 18.781 19.000 0.076 0.000 0.846 326 A HN 0.798 nan 8.150 nan 0.000 0.446 327 E N 1.661 121.925 120.200 0.106 0.000 2.376 327 E HA 0.204 4.554 4.350 -0.001 0.000 0.266 327 E C -2.343 174.288 176.600 0.051 0.000 1.009 327 E CA -2.183 54.267 56.400 0.082 0.000 0.902 327 E CB 0.352 30.077 29.700 0.041 0.000 0.972 327 E HN 0.269 nan 8.360 nan 0.000 0.439 328 P HA -0.120 nan 4.420 nan 0.000 0.264 328 P C -0.384 176.790 177.300 -0.210 0.000 1.183 328 P CA 0.063 62.964 63.100 -0.330 0.000 0.763 328 P CB 0.516 31.938 31.700 -0.464 0.000 0.807 329 L N 3.297 124.392 121.223 -0.213 0.000 2.480 329 L HA 0.259 4.599 4.340 -0.001 0.000 0.243 329 L C 0.071 176.858 176.870 -0.139 0.000 1.315 329 L CA 0.405 55.173 54.840 -0.119 0.000 1.231 329 L CB -1.258 40.765 42.059 -0.060 0.000 1.444 329 L HN 0.638 nan 8.230 nan 0.000 0.409 330 S N 2.878 118.490 115.700 -0.146 0.000 2.791 330 S HA -0.132 4.337 4.470 -0.001 0.000 0.855 330 S C -0.673 173.821 174.600 -0.176 0.000 0.833 330 S CA 0.137 58.257 58.200 -0.133 0.000 1.520 330 S CB -0.982 62.161 63.200 -0.094 0.000 1.092 330 S HN 0.792 nan 8.310 nan 0.000 0.298 331 I N 4.177 124.644 120.570 -0.172 0.000 2.474 331 I HA 0.794 4.963 4.170 -0.001 0.000 0.294 331 I C -0.379 175.613 176.117 -0.208 0.000 1.005 331 I CA -0.403 60.781 61.300 -0.193 0.000 1.113 331 I CB 2.022 39.911 38.000 -0.184 0.000 1.289 331 I HN 0.623 nan 8.210 nan 0.000 0.436 332 S N 7.919 123.465 115.700 -0.256 0.000 2.502 332 S HA 0.597 5.067 4.470 -0.001 0.000 0.304 332 S C -0.569 173.678 174.600 -0.588 0.000 1.097 332 S CA -0.604 57.322 58.200 -0.456 0.000 1.045 332 S CB 1.453 64.343 63.200 -0.517 0.000 1.019 332 S HN 0.394 nan 8.310 nan 0.000 0.481 333 I N 3.214 123.410 120.570 -0.624 0.000 2.336 333 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 333 I C -1.051 174.685 176.117 -0.635 0.000 0.991 333 I CA -0.630 60.390 61.300 -0.466 0.000 1.227 333 I CB 0.467 38.301 38.000 -0.278 0.000 1.366 333 I HN 0.512 nan 8.210 nan 0.000 0.466 334 F N 3.990 123.873 119.950 -0.112 0.000 2.443 334 F HA 0.331 4.858 4.527 -0.001 0.000 0.369 334 F C 0.754 176.342 175.800 -0.353 0.000 1.090 334 F CA -0.561 57.303 58.000 -0.226 0.000 1.129 334 F CB 1.178 40.039 39.000 -0.232 0.000 1.367 334 F HN 0.293 nan 8.300 nan 0.000 0.465 335 T N 1.359 115.843 114.554 -0.118 0.000 2.899 335 T HA 0.185 4.534 4.350 -0.001 0.000 0.284 335 T C -0.159 174.408 174.700 -0.222 0.000 1.004 335 T CA -0.105 61.937 62.100 -0.097 0.000 1.043 335 T CB 0.743 69.597 68.868 -0.024 0.000 1.013 335 T HN 0.279 nan 8.240 nan 0.000 0.518 336 Y N 0.639 120.993 120.300 0.091 0.000 2.839 336 Y HA 0.445 4.995 4.550 -0.001 0.000 0.361 336 Y C 1.510 177.451 175.900 0.067 0.000 1.008 336 Y CA -0.645 57.510 58.100 0.091 0.000 1.534 336 Y CB -0.170 38.353 38.460 0.105 0.000 1.395 336 Y HN 1.031 nan 8.280 nan 0.000 0.534 337 G N 0.277 109.151 108.800 0.122 0.000 2.160 337 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.251 337 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.251 337 G C 0.975 175.926 174.900 0.086 0.000 1.008 337 G CA 0.883 46.036 45.100 0.089 0.000 0.724 337 G HN 0.572 nan 8.290 nan 0.000 0.514 338 T N -2.314 112.297 114.554 0.095 0.000 3.086 338 T HA 0.518 4.867 4.350 -0.001 0.000 0.250 338 T C 1.198 175.923 174.700 0.042 0.000 1.074 338 T CA 1.095 63.241 62.100 0.076 0.000 0.988 338 T CB 0.237 69.162 68.868 0.096 0.000 0.988 338 T HN 1.481 nan 8.240 nan 0.000 0.530 339 S N 0.027 115.743 115.700 0.028 0.000 2.549 339 S HA 0.544 5.014 4.470 -0.001 0.000 0.297 339 S C 0.496 175.099 174.600 0.004 0.000 1.115 339 S CA -1.004 57.198 58.200 0.003 0.000 1.059 339 S CB 2.261 65.447 63.200 -0.023 0.000 1.046 339 S HN 0.252 nan 8.310 nan 0.000 0.506 340 K N 0.954 121.355 120.400 0.002 0.000 2.308 340 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 340 K C 1.835 178.432 176.600 -0.005 0.000 1.049 340 K CA 0.121 56.412 56.287 0.007 0.000 0.991 340 K CB -0.038 32.475 32.500 0.020 0.000 0.836 340 K HN 0.541 nan 8.250 nan 0.000 0.500 341 K N 0.501 120.886 120.400 -0.025 0.000 2.057 341 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 341 K C -0.088 176.487 176.600 -0.042 0.000 1.049 341 K CA 1.011 57.271 56.287 -0.044 0.000 0.931 341 K CB 0.079 32.522 32.500 -0.095 0.000 0.714 341 K HN 0.030 nan 8.250 nan 0.000 0.440 342 T N 1.132 115.660 114.554 -0.044 0.000 0.660 342 T HA -0.106 4.243 4.350 -0.001 0.000 0.762 342 T C -1.372 173.292 174.700 -0.060 0.000 0.990 342 T CA -0.284 61.792 62.100 -0.039 0.000 4.021 342 T CB -0.426 68.427 68.868 -0.025 0.000 2.273 342 T HN 0.309 nan 8.240 nan 0.000 0.396 343 E N 2.935 123.095 120.200 -0.067 0.000 2.820 343 E HA 0.258 4.607 4.350 -0.001 0.000 0.251 343 E C 0.881 177.430 176.600 -0.085 0.000 0.944 343 E CA 0.885 57.227 56.400 -0.096 0.000 0.955 343 E CB 0.143 29.775 29.700 -0.113 0.000 0.904 343 E HN 0.593 nan 8.360 nan 0.000 0.513 344 R N 2.233 122.675 120.500 -0.097 0.000 3.280 344 R HA -0.133 4.206 4.340 -0.001 0.000 0.291 344 R C -0.279 175.982 176.300 -0.065 0.000 1.118 344 R CA 1.093 57.146 56.100 -0.080 0.000 0.764 344 R CB -1.848 28.412 30.300 -0.066 0.000 1.428 344 R HN 0.809 nan 8.270 nan 0.000 0.428 345 E N -1.665 118.489 120.200 -0.076 0.000 2.756 345 E HA 0.175 4.524 4.350 -0.001 0.000 0.218 345 E C 0.926 177.464 176.600 -0.104 0.000 1.042 345 E CA 0.294 56.650 56.400 -0.074 0.000 1.713 345 E CB 0.076 29.738 29.700 -0.064 0.000 2.443 345 E HN 0.220 nan 8.360 nan 0.000 1.080 346 L N 1.354 122.506 121.223 -0.120 0.000 2.270 346 L HA -0.012 4.327 4.340 -0.001 0.000 0.210 346 L C 2.402 179.198 176.870 -0.124 0.000 1.104 346 L CA 0.354 55.106 54.840 -0.146 0.000 0.804 346 L CB 0.009 41.981 42.059 -0.146 0.000 0.937 346 L HN 0.134 nan 8.230 nan 0.000 0.450 347 L N 0.211 121.365 121.223 -0.115 0.000 2.093 347 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 347 L C 2.345 179.171 176.870 -0.074 0.000 1.085 347 L CA 1.727 56.503 54.840 -0.105 0.000 0.755 347 L CB -0.358 41.633 42.059 -0.114 0.000 0.904 347 L HN 0.121 nan 8.230 nan 0.000 0.435 348 E N -1.040 119.119 120.200 -0.069 0.000 2.152 348 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 348 E C 2.084 178.654 176.600 -0.050 0.000 0.983 348 E CA 1.128 57.498 56.400 -0.051 0.000 0.818 348 E CB -0.167 29.506 29.700 -0.045 0.000 0.758 348 E HN 0.343 nan 8.360 nan 0.000 0.467 349 V N -0.382 119.485 119.914 -0.077 0.000 2.427 349 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 349 V C 2.253 178.326 176.094 -0.036 0.000 1.051 349 V CA 1.482 63.726 62.300 -0.093 0.000 1.048 349 V CB -0.310 31.395 31.823 -0.197 0.000 0.666 349 V HN 0.168 nan 8.190 nan 0.000 0.456 350 V N 0.520 120.437 119.914 0.005 0.000 2.453 350 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 350 V C 1.958 178.131 176.094 0.132 0.000 1.048 350 V CA 2.207 64.594 62.300 0.144 0.000 1.049 350 V CB -0.983 30.862 31.823 0.036 0.000 0.672 350 V HN 0.607 nan 8.190 nan 0.000 0.457 351 N N -0.318 118.401 118.700 0.033 0.000 2.459 351 N HA -0.067 4.673 4.740 -0.001 0.000 0.181 351 N C 1.587 177.101 175.510 0.007 0.000 1.046 351 N CA 0.606 53.668 53.050 0.021 0.000 0.904 351 N CB 0.016 38.497 38.487 -0.009 0.000 0.964 351 N HN 0.460 nan 8.380 nan 0.000 0.444 352 K N -0.398 119.992 120.400 -0.016 0.000 2.354 352 K HA 0.177 4.496 4.320 -0.001 0.000 0.194 352 K C 0.328 176.872 176.600 -0.094 0.000 1.038 352 K CA 0.280 56.543 56.287 -0.039 0.000 1.052 352 K CB 0.520 33.001 32.500 -0.033 0.000 0.861 352 K HN 0.159 nan 8.250 nan 0.000 0.535 353 N N -0.373 118.230 118.700 -0.162 0.000 2.273 353 N HA 0.117 4.857 4.740 -0.001 0.000 0.192 353 N C -0.492 174.606 175.510 -0.687 0.000 1.132 353 N CA 0.330 53.118 53.050 -0.436 0.000 0.887 353 N CB 0.603 38.733 38.487 -0.597 0.000 1.048 353 N HN -0.074 nan 8.380 nan 0.000 0.490 354 F N 0.291 120.185 119.950 -0.093 0.000 2.551 354 F HA 0.367 4.894 4.527 -0.001 0.000 0.316 354 F C -0.302 175.499 175.800 0.001 0.000 1.089 354 F CA -1.303 56.652 58.000 -0.074 0.000 0.915 354 F CB 1.909 40.832 39.000 -0.129 0.000 1.186 354 F HN -0.289 nan 8.300 nan 0.000 0.456 355 D N 2.977 123.540 120.400 0.273 0.000 2.412 355 D HA 0.281 4.920 4.640 -0.001 0.000 0.276 355 D C -0.044 176.401 176.300 0.242 0.000 1.196 355 D CA -0.108 54.011 54.000 0.198 0.000 0.905 355 D CB 0.461 41.354 40.800 0.154 0.000 1.081 355 D HN 0.509 nan 8.370 nan 0.000 0.502 356 L N 2.311 123.664 121.223 0.216 0.000 2.798 356 L HA 0.167 4.506 4.340 -0.001 0.000 0.254 356 L C 1.092 178.132 176.870 0.284 0.000 1.176 356 L CA 0.182 55.166 54.840 0.240 0.000 0.991 356 L CB -0.459 41.694 42.059 0.157 0.000 1.225 356 L HN 0.035 nan 8.230 nan 0.000 0.420 357 R N 0.431 121.067 120.500 0.227 0.000 2.438 357 R HA 0.098 4.438 4.340 -0.001 0.000 0.287 357 R C -1.324 175.078 176.300 0.171 0.000 1.077 357 R CA -1.605 54.623 56.100 0.214 0.000 1.034 357 R CB 0.349 30.738 30.300 0.147 0.000 0.993 357 R HN -0.133 nan 8.270 nan 0.000 0.459 358 P HA -0.260 nan 4.420 nan 0.000 0.216 358 P C 1.233 178.575 177.300 0.070 0.000 1.167 358 P CA 1.829 64.939 63.100 0.017 0.000 0.914 358 P CB 0.073 31.733 31.700 -0.068 0.000 0.793 359 G N -0.872 107.974 108.800 0.077 0.000 2.418 359 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 359 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 359 G C 1.580 176.537 174.900 0.095 0.000 1.158 359 G CA 0.942 46.095 45.100 0.088 0.000 0.771 359 G HN 0.185 nan 8.290 nan 0.000 0.545 360 V N 1.162 121.143 119.914 0.112 0.000 2.427 360 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 360 V C 2.757 178.943 176.094 0.152 0.000 1.051 360 V CA 1.287 63.665 62.300 0.130 0.000 1.048 360 V CB -0.399 31.516 31.823 0.152 0.000 0.666 360 V HN 0.392 nan 8.190 nan 0.000 0.456 361 I N 0.914 121.584 120.570 0.166 0.000 2.127 361 I HA -0.239 3.931 4.170 -0.001 0.000 0.241 361 I C 2.606 178.789 176.117 0.109 0.000 1.075 361 I CA 2.079 63.484 61.300 0.174 0.000 1.334 361 I CB -0.619 37.480 38.000 0.166 0.000 1.040 361 I HN 0.386 nan 8.210 nan 0.000 0.405 362 V N -0.322 119.651 119.914 0.097 0.000 2.490 362 V HA -0.250 3.870 4.120 -0.001 0.000 0.250 362 V C 2.564 178.660 176.094 0.003 0.000 1.061 362 V CA 1.809 64.144 62.300 0.057 0.000 1.064 362 V CB -0.824 31.037 31.823 0.063 0.000 0.670 362 V HN 0.408 nan 8.190 nan 0.000 0.461 363 R N 0.155 120.671 120.500 0.028 0.000 2.057 363 R HA -0.126 4.213 4.340 -0.001 0.000 0.229 363 R C 2.087 178.400 176.300 0.022 0.000 1.136 363 R CA 2.076 58.185 56.100 0.016 0.000 0.952 363 R CB -0.499 29.825 30.300 0.040 0.000 0.848 363 R HN 0.566 nan 8.270 nan 0.000 0.430 364 D N 0.708 121.141 120.400 0.055 0.000 2.144 364 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 364 D C 1.698 177.954 176.300 -0.074 0.000 0.978 364 D CA 1.017 55.048 54.000 0.052 0.000 0.833 364 D CB -0.003 40.908 40.800 0.185 0.000 0.961 364 D HN 0.272 nan 8.370 nan 0.000 0.470 365 L N -0.015 121.149 121.223 -0.098 0.000 2.592 365 L HA 0.064 4.403 4.340 -0.001 0.000 0.227 365 L C 0.055 176.911 176.870 -0.023 0.000 1.127 365 L CA -0.095 54.671 54.840 -0.123 0.000 0.884 365 L CB -0.012 42.022 42.059 -0.041 0.000 1.065 365 L HN -0.090 nan 8.230 nan 0.000 0.457 366 D N 0.709 121.091 120.400 -0.030 0.000 2.699 366 D HA -0.200 4.439 4.640 -0.001 0.000 0.239 366 D C 0.757 177.040 176.300 -0.029 0.000 1.136 366 D CA 0.529 54.502 54.000 -0.044 0.000 0.668 366 D CB -0.961 39.805 40.800 -0.056 0.000 1.060 366 D HN 0.244 nan 8.370 nan 0.000 0.429 367 L N -0.458 120.761 121.223 -0.007 0.000 2.650 367 L HA -0.003 4.337 4.340 -0.001 0.000 0.235 367 L C 2.091 178.930 176.870 -0.052 0.000 1.149 367 L CA 0.491 55.377 54.840 0.076 0.000 0.887 367 L CB -0.085 42.101 42.059 0.212 0.000 1.021 367 L HN 0.034 nan 8.230 nan 0.000 0.441 368 K N -0.011 120.248 120.400 -0.235 0.000 2.374 368 K HA 0.060 4.380 4.320 -0.001 0.000 0.196 368 K C 0.488 177.059 176.600 -0.048 0.000 1.023 368 K CA -0.090 56.029 56.287 -0.282 0.000 1.103 368 K CB 0.440 32.719 32.500 -0.368 0.000 0.848 368 K HN 0.007 nan 8.250 nan 0.000 0.528 369 K N 2.178 122.541 120.400 -0.063 0.000 2.174 369 K HA 0.102 4.421 4.320 -0.001 0.000 0.275 369 K C -2.429 174.115 176.600 -0.093 0.000 1.015 369 K CA -2.162 54.085 56.287 -0.066 0.000 0.933 369 K CB 0.812 33.257 32.500 -0.092 0.000 1.025 369 K HN -0.192 nan 8.250 nan 0.000 0.463 370 P HA 0.043 nan 4.420 nan 0.000 0.244 370 P C -0.164 177.090 177.300 -0.075 0.000 1.769 370 P CA 0.089 63.186 63.100 -0.004 0.000 1.102 370 P CB -0.179 31.546 31.700 0.042 0.000 1.937 371 I N -2.461 117.968 120.570 -0.235 0.000 4.154 371 I HA 0.102 4.271 4.170 -0.001 0.000 0.334 371 I C 0.719 176.765 176.117 -0.119 0.000 1.371 371 I CA -0.395 60.820 61.300 -0.142 0.000 1.110 371 I CB -0.872 37.062 38.000 -0.109 0.000 1.085 371 I HN -0.132 nan 8.210 nan 0.000 0.398 372 Y N 2.240 122.590 120.300 0.083 0.000 2.256 372 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 372 Y C 2.924 178.829 175.900 0.008 0.000 1.155 372 Y CA 2.038 60.167 58.100 0.049 0.000 1.203 372 Y CB -0.654 37.856 38.460 0.084 0.000 0.980 372 Y HN 0.367 nan 8.280 nan 0.000 0.530 373 Q N 1.268 121.151 119.800 0.137 0.000 2.079 373 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 373 Q C 1.957 177.982 176.000 0.041 0.000 0.974 373 Q CA 1.870 57.712 55.803 0.066 0.000 0.840 373 Q CB -0.076 28.668 28.738 0.009 0.000 0.898 373 Q HN 0.629 nan 8.270 nan 0.000 0.430 374 K N -1.260 119.180 120.400 0.067 0.000 2.439 374 K HA -0.017 4.303 4.320 -0.001 0.000 0.197 374 K C 1.571 178.269 176.600 0.163 0.000 1.041 374 K CA 1.380 57.747 56.287 0.133 0.000 0.970 374 K CB -0.006 32.594 32.500 0.167 0.000 0.773 374 K HN -0.055 nan 8.250 nan 0.000 0.479 375 T N 0.298 114.832 114.554 -0.032 0.000 3.067 375 T HA 0.192 4.542 4.350 -0.001 0.000 0.257 375 T C 1.556 175.947 174.700 -0.515 0.000 1.105 375 T CA 0.562 62.403 62.100 -0.432 0.000 1.104 375 T CB -0.039 68.460 68.868 -0.614 0.000 0.925 375 T HN 0.416 nan 8.240 nan 0.000 0.498 376 A N -0.306 122.421 122.820 -0.154 0.000 2.239 376 A HA 0.314 4.634 4.320 -0.001 0.000 0.209 376 A C 0.987 178.559 177.584 -0.020 0.000 1.171 376 A CA -0.015 52.013 52.037 -0.015 0.000 0.768 376 A CB -0.705 18.324 19.000 0.049 0.000 0.790 376 A HN 0.542 nan 8.150 nan 0.000 0.478 377 C N -3.589 115.661 119.300 -0.083 0.000 3.239 377 C HA 0.507 4.966 4.460 -0.001 0.000 0.329 377 C C -0.702 174.180 174.990 -0.180 0.000 1.252 377 C CA -0.455 58.435 59.018 -0.214 0.000 1.323 377 C CB -0.030 27.470 27.740 -0.399 0.000 1.663 377 C HN 0.877 nan 8.230 nan 0.000 0.487 378 Y N 1.862 122.128 120.300 -0.058 0.000 4.490 378 Y HA -0.065 4.485 4.550 -0.001 0.000 0.233 378 Y C 0.832 176.279 175.900 -0.754 0.000 1.101 378 Y CA 2.282 60.225 58.100 -0.262 0.000 2.010 378 Y CB -1.736 36.661 38.460 -0.106 0.000 1.622 378 Y HN 2.270 nan 8.280 nan 0.000 0.675 379 G N -1.262 107.322 108.800 -0.360 0.000 2.777 379 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 379 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 379 G C 0.003 174.900 174.900 -0.005 0.000 1.177 379 G CA -0.127 44.861 45.100 -0.187 0.000 0.775 379 G HN 0.415 nan 8.290 nan 0.000 0.613 380 H N 0.412 119.357 119.070 -0.209 0.000 2.482 380 H HA 0.310 4.865 4.556 -0.001 0.000 0.286 380 H C 1.012 176.228 175.328 -0.186 0.000 1.017 380 H CA 1.360 57.180 56.048 -0.381 0.000 1.322 380 H CB 0.122 29.444 29.762 -0.733 0.000 1.426 380 H HN 0.416 nan 8.280 nan 0.000 0.546 381 F N -0.862 119.303 119.950 0.358 0.000 2.480 381 F HA 0.552 5.078 4.527 -0.001 0.000 0.329 381 F C 1.313 177.308 175.800 0.325 0.000 1.091 381 F CA -0.292 57.924 58.000 0.361 0.000 0.972 381 F CB 1.932 41.079 39.000 0.247 0.000 1.150 381 F HN 0.208 nan 8.300 nan 0.000 0.467 382 G N 1.915 111.013 108.800 0.497 0.000 2.799 382 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.200 382 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.200 382 G C 0.226 175.245 174.900 0.199 0.000 1.206 382 G CA -0.912 44.384 45.100 0.327 0.000 0.827 382 G HN 0.519 nan 8.290 nan 0.000 0.511 383 R N 2.027 122.631 120.500 0.172 0.000 2.421 383 R HA 0.377 4.716 4.340 -0.001 0.000 0.305 383 R C 1.917 178.116 176.300 -0.168 0.000 1.039 383 R CA 0.524 56.599 56.100 -0.043 0.000 1.003 383 R CB 0.859 31.050 30.300 -0.182 0.000 0.959 383 R HN 0.559 nan 8.270 nan 0.000 0.427 384 S N 2.190 117.787 115.700 -0.172 0.000 2.469 384 S HA -0.186 4.283 4.470 -0.001 0.000 0.238 384 S C 1.365 175.772 174.600 -0.322 0.000 0.998 384 S CA 1.171 59.261 58.200 -0.183 0.000 0.957 384 S CB -0.158 62.976 63.200 -0.111 0.000 0.764 384 S HN 0.800 nan 8.310 nan 0.000 0.514 385 E N 0.006 119.898 120.200 -0.513 0.000 2.515 385 E HA -0.002 4.348 4.350 -0.001 0.000 0.201 385 E C -0.643 175.538 176.600 -0.698 0.000 1.071 385 E CA 0.066 56.113 56.400 -0.588 0.000 0.880 385 E CB -0.324 28.991 29.700 -0.642 0.000 0.828 385 E HN 0.554 nan 8.360 nan 0.000 0.540 386 F N 0.782 120.396 119.950 -0.560 0.000 2.421 386 F HA 0.325 4.851 4.527 -0.001 0.000 0.337 386 F C -1.515 173.680 175.800 -1.009 0.000 1.105 386 F CA -3.287 54.086 58.000 -1.046 0.000 1.049 386 F CB 1.224 39.198 39.000 -1.711 0.000 1.139 386 F HN -0.242 nan 8.300 nan 0.000 0.479 387 P HA -0.229 nan 4.420 nan 0.000 0.217 387 P C 1.303 178.361 177.300 -0.403 0.000 1.162 387 P CA 2.304 65.162 63.100 -0.404 0.000 0.901 387 P CB -0.166 31.394 31.700 -0.234 0.000 0.793 388 W N -0.291 120.850 121.300 -0.265 0.000 2.538 388 W HA 0.015 4.675 4.660 -0.001 0.000 0.254 388 W C 1.105 177.667 176.519 0.071 0.000 1.249 388 W CA 0.514 57.698 57.345 -0.268 0.000 1.253 388 W CB -1.239 28.165 29.460 -0.094 0.000 1.130 388 W HN -0.070 nan 8.180 nan 0.000 0.618 389 E N 0.827 120.939 120.200 -0.147 0.000 2.474 389 E HA 0.076 4.425 4.350 -0.001 0.000 0.195 389 E C -0.030 176.629 176.600 0.098 0.000 1.039 389 E CA 0.129 56.557 56.400 0.047 0.000 0.881 389 E CB 0.371 30.038 29.700 -0.055 0.000 0.970 389 E HN 0.138 nan 8.360 nan 0.000 0.486 390 V N 3.978 123.956 119.914 0.108 0.000 2.348 390 V HA 0.180 4.299 4.120 -0.001 0.000 0.270 390 V C -2.276 174.053 176.094 0.392 0.000 1.037 390 V CA -1.862 60.536 62.300 0.163 0.000 0.872 390 V CB 0.815 32.690 31.823 0.085 0.000 1.002 390 V HN -0.063 nan 8.190 nan 0.000 0.464 391 P HA 0.101 nan 4.420 nan 0.000 0.265 391 P C -0.250 177.205 177.300 0.259 0.000 1.193 391 P CA -0.053 63.212 63.100 0.275 0.000 0.765 391 P CB 0.573 32.368 31.700 0.159 0.000 0.823 392 K N 2.679 123.181 120.400 0.171 0.000 2.126 392 K HA 0.095 4.414 4.320 -0.001 0.000 0.257 392 K C 1.070 177.668 176.600 -0.004 0.000 1.007 392 K CA -0.355 55.963 56.287 0.051 0.000 0.928 392 K CB 0.576 32.895 32.500 -0.301 0.000 1.013 392 K HN 0.137 nan 8.250 nan 0.000 0.473 393 K N 1.933 122.318 120.400 -0.025 0.000 2.001 393 K HA -0.072 4.247 4.320 -0.001 0.000 0.214 393 K C -0.196 176.406 176.600 0.003 0.000 1.050 393 K CA 1.277 57.557 56.287 -0.012 0.000 0.934 393 K CB -0.504 31.981 32.500 -0.026 0.000 0.718 393 K HN 0.551 nan 8.250 nan 0.000 0.443 394 L N 0.247 121.432 121.223 -0.064 0.000 2.706 394 L HA -0.159 4.181 4.340 -0.001 0.000 0.666 394 L C 0.174 177.157 176.870 0.188 0.000 1.021 394 L CA -0.531 54.320 54.840 0.018 0.000 1.360 394 L CB -1.344 40.782 42.059 0.110 0.000 1.957 394 L HN -0.014 nan 8.230 nan 0.000 0.920 395 V N 2.390 122.359 119.914 0.091 0.000 3.380 395 V HA -0.005 4.114 4.120 -0.001 0.000 0.268 395 V C 1.009 177.262 176.094 0.265 0.000 1.168 395 V CA 1.058 63.415 62.300 0.095 0.000 1.156 395 V CB -0.899 30.930 31.823 0.011 0.000 0.785 395 V HN 0.624 nan 8.190 nan 0.000 0.487 396 F N 0.000 119.912 119.950 -0.063 0.000 2.286 396 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 396 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 396 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574