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 3kc3_1_I DATA FIRST_RESID 45 DATA SEQUENCE QFHVKSGLQI KKNAIIDDYK VTSQVLGLGI NGKVLQIFNK RTQEKFALKM DATA SEQUENCE LQDCPKARRE VELHWRASQC PHIVRIVDVY ENLYAGRKCL LIVMECLDGG DATA SEQUENCE ELFSRIQDRG DQAFTEREAS EIMKSIGEAI QYLHSINIAH RDVKPENLLY DATA SEQUENCE TSKRPNAILK LTDFGFAKET TXXXXXXXXX XXXXYVAPEV LGPEKYDKSC DATA SEQUENCE DMWSLGVIMY ILLCGYPPFY SNXXXXISPG MKTRIRMGQY EFPNPEWSEV DATA SEQUENCE SEEVKMLIRN LLKTEPTQRM TITEFMNHPW IMQSTKVPQT PLHTSRVLKE DATA SEQUENCE DKERWEDVKE EM 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 176.151 176.000 0.252 0.000 1.003 45 Q CA 0.000 55.888 55.803 0.142 0.000 1.022 45 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 46 F N 1.335 121.316 119.950 0.052 0.000 2.807 46 F HA 0.348 4.875 4.527 -0.001 0.000 0.316 46 F C 0.396 176.274 175.800 0.130 0.000 1.162 46 F CA -0.472 57.566 58.000 0.063 0.000 0.910 46 F CB 1.075 40.102 39.000 0.045 0.000 1.314 46 F HN 0.730 nan 8.300 nan 0.000 0.454 47 H N 0.130 118.598 119.070 -1.002 0.000 3.538 47 H HA -0.168 4.388 4.556 -0.001 0.000 0.237 47 H C -0.817 174.341 175.328 -0.284 0.000 1.048 47 H CA 1.251 56.888 56.048 -0.686 0.000 1.204 47 H CB -1.445 28.067 29.762 -0.418 0.000 1.226 47 H HN 0.192 nan 8.280 nan 0.000 0.318 48 V N 1.344 121.230 119.914 -0.047 0.000 2.432 48 V HA 0.349 4.469 4.120 -0.001 0.000 0.271 48 V C 0.725 176.812 176.094 -0.011 0.000 1.046 48 V CA 0.170 62.463 62.300 -0.011 0.000 0.945 48 V CB 1.758 33.587 31.823 0.011 0.000 0.992 48 V HN 0.162 nan 8.190 nan 0.000 0.471 49 K N 2.112 122.516 120.400 0.006 0.000 2.480 49 K HA 0.564 4.883 4.320 -0.001 0.000 0.258 49 K C -0.117 176.518 176.600 0.059 0.000 0.990 49 K CA -0.474 55.822 56.287 0.016 0.000 0.857 49 K CB 2.028 34.517 32.500 -0.017 0.000 1.384 49 K HN 0.680 nan 8.250 nan 0.000 0.446 50 S N -0.052 115.704 115.700 0.094 0.000 2.559 50 S HA 0.263 4.733 4.470 -0.001 0.000 0.282 50 S C 0.305 175.071 174.600 0.276 0.000 1.336 50 S CA 0.188 58.480 58.200 0.154 0.000 1.037 50 S CB 0.102 63.404 63.200 0.169 0.000 0.853 50 S HN 0.623 nan 8.310 nan 0.000 0.523 51 G N 1.247 110.187 108.800 0.233 0.000 2.552 51 G HA2 0.552 4.512 3.960 -0.001 0.000 0.318 51 G HA3 0.552 4.512 3.960 -0.001 0.000 0.318 51 G C -1.126 173.814 174.900 0.067 0.000 1.240 51 G CA -0.873 44.395 45.100 0.279 0.000 1.002 51 G HN 0.754 nan 8.290 nan 0.000 0.493 52 L N 0.159 121.215 121.223 -0.278 0.000 2.260 52 L HA 0.473 4.813 4.340 -0.001 0.000 0.289 52 L C 0.051 176.640 176.870 -0.470 0.000 1.057 52 L CA -0.709 53.637 54.840 -0.824 0.000 0.811 52 L CB 1.208 42.414 42.059 -1.423 0.000 1.184 52 L HN 0.454 nan 8.230 nan 0.000 0.429 53 Q N 4.681 124.238 119.800 -0.405 0.000 2.256 53 Q HA 0.448 4.788 4.340 -0.001 0.000 0.254 53 Q C -1.102 174.706 176.000 -0.321 0.000 0.916 53 Q CA 0.198 55.830 55.803 -0.285 0.000 0.932 53 Q CB 0.995 29.610 28.738 -0.206 0.000 1.207 53 Q HN 0.700 nan 8.270 nan 0.000 0.426 54 I N 4.866 125.280 120.570 -0.260 0.000 2.337 54 I HA 0.221 4.390 4.170 -0.001 0.000 0.285 54 I C -0.060 175.906 176.117 -0.252 0.000 1.041 54 I CA -0.646 60.503 61.300 -0.253 0.000 1.199 54 I CB 0.785 38.675 38.000 -0.184 0.000 1.370 54 I HN 0.510 nan 8.210 nan 0.000 0.470 55 K N 5.984 126.154 120.400 -0.383 0.000 2.469 55 K HA 0.085 4.405 4.320 -0.001 0.000 0.274 55 K C 0.555 177.002 176.600 -0.255 0.000 0.983 55 K CA 0.112 56.142 56.287 -0.427 0.000 0.974 55 K CB 0.781 32.750 32.500 -0.885 0.000 0.913 55 K HN 0.410 nan 8.250 nan 0.000 0.493 56 K N 1.584 121.902 120.400 -0.137 0.000 2.438 56 K HA 0.029 4.349 4.320 -0.001 0.000 0.206 56 K C -0.014 176.599 176.600 0.022 0.000 1.081 56 K CA -0.089 56.176 56.287 -0.037 0.000 1.053 56 K CB 0.196 32.673 32.500 -0.038 0.000 0.908 56 K HN 0.719 nan 8.250 nan 0.000 0.556 57 N N 0.931 119.651 118.700 0.033 0.000 2.513 57 N HA 0.215 4.954 4.740 -0.001 0.000 0.274 57 N C -0.222 175.403 175.510 0.192 0.000 1.189 57 N CA -0.303 52.800 53.050 0.089 0.000 0.975 57 N CB 1.193 39.722 38.487 0.069 0.000 1.157 57 N HN -0.129 nan 8.380 nan 0.000 0.465 58 A N 2.062 124.964 122.820 0.137 0.000 2.580 58 A HA -0.055 4.265 4.320 -0.001 0.000 0.244 58 A C 1.336 179.009 177.584 0.149 0.000 1.045 58 A CA -0.315 51.797 52.037 0.126 0.000 0.761 58 A CB -0.404 18.644 19.000 0.081 0.000 0.962 58 A HN 0.894 nan 8.150 nan 0.000 0.512 59 I N 3.459 124.053 120.570 0.041 0.000 2.493 59 I HA -0.201 3.968 4.170 -0.001 0.000 0.254 59 I C 2.003 178.101 176.117 -0.032 0.000 1.160 59 I CA 1.617 62.785 61.300 -0.221 0.000 1.445 59 I CB -0.105 37.499 38.000 -0.659 0.000 1.086 59 I HN 0.854 nan 8.210 nan 0.000 0.433 60 I N -1.581 118.994 120.570 0.008 0.000 2.361 60 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 60 I C 1.746 177.892 176.117 0.048 0.000 1.133 60 I CA 1.396 62.720 61.300 0.040 0.000 1.413 60 I CB -1.119 36.907 38.000 0.043 0.000 1.073 60 I HN 0.124 nan 8.210 nan 0.000 0.424 61 D N 2.118 122.551 120.400 0.054 0.000 2.157 61 D HA -0.235 4.405 4.640 -0.001 0.000 0.191 61 D C 1.810 178.122 176.300 0.021 0.000 1.004 61 D CA 2.088 56.117 54.000 0.047 0.000 0.854 61 D CB -0.319 40.523 40.800 0.070 0.000 0.936 61 D HN 0.588 nan 8.370 nan 0.000 0.446 62 D N -1.842 118.574 120.400 0.027 0.000 2.338 62 D HA 0.013 4.653 4.640 -0.001 0.000 0.208 62 D C 0.129 176.240 176.300 -0.315 0.000 0.997 62 D CA 0.330 54.261 54.000 -0.116 0.000 0.880 62 D CB 0.673 41.444 40.800 -0.047 0.000 0.980 62 D HN 0.259 nan 8.370 nan 0.000 0.509 63 Y N 0.355 120.638 120.300 -0.028 0.000 2.536 63 Y HA 0.289 4.839 4.550 -0.001 0.000 0.347 63 Y C 0.189 176.110 175.900 0.035 0.000 1.000 63 Y CA -1.039 57.063 58.100 0.004 0.000 1.051 63 Y CB 1.983 40.404 38.460 -0.065 0.000 1.259 63 Y HN -0.448 nan 8.280 nan 0.000 0.468 64 K N 2.236 122.800 120.400 0.273 0.000 2.268 64 K HA 0.482 4.801 4.320 -0.001 0.000 0.276 64 K C -1.510 175.235 176.600 0.241 0.000 1.080 64 K CA -0.318 56.097 56.287 0.213 0.000 0.910 64 K CB 0.563 33.173 32.500 0.183 0.000 1.163 64 K HN 0.530 nan 8.250 nan 0.000 0.465 65 V N 5.314 125.313 119.914 0.141 0.000 2.368 65 V HA 0.107 4.226 4.120 -0.001 0.000 0.266 65 V C 0.554 176.707 176.094 0.098 0.000 1.045 65 V CA -0.221 62.131 62.300 0.087 0.000 0.899 65 V CB 0.773 32.602 31.823 0.009 0.000 1.006 65 V HN 0.964 nan 8.190 nan 0.000 0.470 66 T N 1.731 116.359 114.554 0.122 0.000 2.844 66 T HA 0.405 4.755 4.350 -0.001 0.000 0.274 66 T C 0.535 175.273 174.700 0.064 0.000 0.991 66 T CA -0.605 61.562 62.100 0.112 0.000 0.983 66 T CB 1.744 70.719 68.868 0.179 0.000 1.310 66 T HN 0.296 nan 8.240 nan 0.000 0.596 67 S N -0.165 115.571 115.700 0.060 0.000 2.754 67 S HA 0.206 4.675 4.470 -0.001 0.000 0.247 67 S C 0.355 174.976 174.600 0.034 0.000 1.031 67 S CA -0.458 57.764 58.200 0.037 0.000 1.014 67 S CB -0.158 63.064 63.200 0.037 0.000 0.918 67 S HN 0.750 nan 8.310 nan 0.000 0.519 68 Q N 2.632 122.457 119.800 0.041 0.000 2.371 68 Q HA 0.092 4.432 4.340 -0.001 0.000 0.254 68 Q C -0.513 175.497 176.000 0.016 0.000 1.264 68 Q CA 0.116 55.939 55.803 0.034 0.000 0.904 68 Q CB -0.127 28.637 28.738 0.044 0.000 1.507 68 Q HN 0.128 nan 8.270 nan 0.000 0.495 69 V N 7.284 127.210 119.914 0.021 0.000 2.359 69 V HA -0.086 4.033 4.120 -0.001 0.000 0.248 69 V C 1.386 177.494 176.094 0.024 0.000 1.091 69 V CA 0.354 62.665 62.300 0.019 0.000 1.103 69 V CB -0.411 31.427 31.823 0.025 0.000 1.176 69 V HN 0.912 nan 8.190 nan 0.000 0.488 70 L N 3.482 124.713 121.223 0.014 0.000 2.349 70 L HA 0.069 4.409 4.340 -0.001 0.000 0.220 70 L C 1.240 178.132 176.870 0.037 0.000 1.130 70 L CA 1.326 56.178 54.840 0.020 0.000 0.791 70 L CB -0.228 41.833 42.059 0.004 0.000 0.918 70 L HN 0.870 nan 8.230 nan 0.000 0.444 71 G N 0.244 109.068 108.800 0.040 0.000 2.046 71 G HA2 0.068 4.027 3.960 -0.001 0.000 0.180 71 G HA3 0.068 4.027 3.960 -0.001 0.000 0.180 71 G C -0.916 174.015 174.900 0.052 0.000 1.990 71 G CA -0.961 44.171 45.100 0.053 0.000 0.997 71 G HN -0.056 nan 8.290 nan 0.000 0.592 72 L N 2.608 123.862 121.223 0.052 0.000 2.848 72 L HA 0.372 4.712 4.340 -0.001 0.000 0.286 72 L C 1.124 178.030 176.870 0.059 0.000 1.150 72 L CA 1.490 56.360 54.840 0.050 0.000 0.958 72 L CB -0.191 41.899 42.059 0.051 0.000 1.322 72 L HN 0.846 nan 8.230 nan 0.000 0.469 73 G N 4.979 113.814 108.800 0.057 0.000 2.514 73 G HA2 0.240 4.199 3.960 -0.001 0.000 0.245 73 G HA3 0.240 4.199 3.960 -0.001 0.000 0.245 73 G C 0.944 175.892 174.900 0.079 0.000 1.488 73 G CA 0.136 45.279 45.100 0.073 0.000 1.063 73 G HN 0.725 nan 8.290 nan 0.000 0.557 74 I N 0.501 121.123 120.570 0.087 0.000 2.188 74 I HA -0.012 4.158 4.170 -0.001 0.000 0.237 74 I C 0.547 176.674 176.117 0.017 0.000 1.073 74 I CA 0.763 62.113 61.300 0.083 0.000 1.359 74 I CB -0.223 37.825 38.000 0.080 0.000 1.083 74 I HN 0.388 nan 8.210 nan 0.000 0.412 75 N N 1.597 120.288 118.700 -0.016 0.000 3.091 75 N HA 0.473 5.213 4.740 -0.001 0.000 0.255 75 N C -0.185 175.322 175.510 -0.005 0.000 1.204 75 N CA -0.013 53.022 53.050 -0.025 0.000 0.990 75 N CB 0.630 39.082 38.487 -0.059 0.000 1.260 75 N HN 0.431 nan 8.380 nan 0.000 0.502 76 G N 0.928 109.733 108.800 0.007 0.000 2.663 76 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.686 76 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.686 76 G C -0.656 174.252 174.900 0.013 0.000 1.246 76 G CA -0.947 44.157 45.100 0.007 0.000 0.795 76 G HN 0.675 nan 8.290 nan 0.000 0.627 77 K N -0.572 119.834 120.400 0.010 0.000 2.149 77 K HA 0.573 4.893 4.320 -0.001 0.000 0.245 77 K C -0.094 176.507 176.600 0.001 0.000 1.024 77 K CA -0.432 55.862 56.287 0.012 0.000 0.899 77 K CB 1.213 33.720 32.500 0.012 0.000 1.038 77 K HN 0.983 nan 8.250 nan 0.000 0.496 78 V N 2.666 122.584 119.914 0.007 0.000 2.305 78 V HA 0.232 4.352 4.120 -0.001 0.000 0.275 78 V C 0.086 176.171 176.094 -0.015 0.000 1.020 78 V CA -0.797 61.502 62.300 -0.003 0.000 0.811 78 V CB 0.646 32.480 31.823 0.019 0.000 1.031 78 V HN 0.555 nan 8.190 nan 0.000 0.439 79 L N 2.817 124.018 121.223 -0.037 0.000 2.436 79 L HA 0.475 4.815 4.340 -0.001 0.000 0.265 79 L C 0.400 177.230 176.870 -0.066 0.000 1.168 79 L CA -0.334 54.481 54.840 -0.042 0.000 0.815 79 L CB 0.702 42.731 42.059 -0.049 0.000 1.109 79 L HN 0.566 nan 8.230 nan 0.000 0.462 80 Q N 3.082 122.838 119.800 -0.073 0.000 2.293 80 Q HA 0.623 4.963 4.340 -0.001 0.000 0.251 80 Q C -0.769 175.120 176.000 -0.185 0.000 0.930 80 Q CA -0.115 55.594 55.803 -0.158 0.000 0.893 80 Q CB 1.153 29.796 28.738 -0.158 0.000 1.215 80 Q HN 0.510 nan 8.270 nan 0.000 0.425 81 I N -1.093 119.289 120.570 -0.313 0.000 3.181 81 I HA 0.675 4.845 4.170 -0.001 0.000 0.311 81 I C -1.570 174.359 176.117 -0.314 0.000 1.287 81 I CA -1.273 59.930 61.300 -0.162 0.000 0.958 81 I CB 1.843 39.837 38.000 -0.009 0.000 1.294 81 I HN 0.526 nan 8.210 nan 0.000 0.467 82 F N 0.796 120.909 119.950 0.273 0.000 2.578 82 F HA 0.464 4.991 4.527 -0.001 0.000 0.311 82 F C 0.251 176.285 175.800 0.390 0.000 1.094 82 F CA -0.825 57.367 58.000 0.321 0.000 0.923 82 F CB 1.018 40.115 39.000 0.161 0.000 1.230 82 F HN 0.507 nan 8.300 nan 0.000 0.450 83 N N 1.901 120.948 118.700 0.578 0.000 2.292 83 N HA -0.045 4.695 4.740 -0.001 0.000 0.242 83 N C 0.758 176.311 175.510 0.071 0.000 1.243 83 N CA 0.504 53.612 53.050 0.097 0.000 0.851 83 N CB 0.836 39.437 38.487 0.190 0.000 1.093 83 N HN 0.724 nan 8.380 nan 0.000 0.450 84 K N 2.370 122.718 120.400 -0.087 0.000 2.137 84 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 84 K C 1.933 178.521 176.600 -0.020 0.000 1.052 84 K CA 0.597 56.868 56.287 -0.027 0.000 0.961 84 K CB 0.176 32.649 32.500 -0.046 0.000 0.741 84 K HN 0.613 nan 8.250 nan 0.000 0.452 85 R N 0.504 120.980 120.500 -0.041 0.000 2.052 85 R HA -0.004 4.335 4.340 -0.001 0.000 0.224 85 R C 1.886 178.197 176.300 0.019 0.000 1.165 85 R CA 1.733 57.824 56.100 -0.014 0.000 0.939 85 R CB -1.113 29.173 30.300 -0.024 0.000 0.834 85 R HN -0.114 nan 8.270 nan 0.000 0.435 86 T N -0.193 114.387 114.554 0.044 0.000 2.904 86 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 86 T C 0.823 175.583 174.700 0.100 0.000 1.059 86 T CA 1.149 63.297 62.100 0.080 0.000 1.137 86 T CB -0.243 68.699 68.868 0.123 0.000 0.879 86 T HN 0.500 nan 8.240 nan 0.000 0.467 87 Q N -0.008 119.874 119.800 0.137 0.000 2.362 87 Q HA -0.181 4.159 4.340 -0.001 0.000 0.220 87 Q C -0.006 176.126 176.000 0.220 0.000 0.713 87 Q CA 0.950 56.860 55.803 0.178 0.000 1.345 87 Q CB -1.664 27.126 28.738 0.086 0.000 1.570 87 Q HN 0.615 nan 8.270 nan 0.000 0.701 88 E N 0.986 121.295 120.200 0.182 0.000 2.442 88 E HA 0.103 4.453 4.350 -0.001 0.000 0.262 88 E C -0.632 175.943 176.600 -0.042 0.000 1.004 88 E CA 0.352 56.775 56.400 0.038 0.000 0.928 88 E CB 0.587 30.262 29.700 -0.043 0.000 0.937 88 E HN 0.157 nan 8.360 nan 0.000 0.446 89 K N 2.620 122.896 120.400 -0.207 0.000 2.326 89 K HA 0.310 4.630 4.320 -0.001 0.000 0.275 89 K C -0.822 175.401 176.600 -0.629 0.000 1.018 89 K CA 0.356 56.457 56.287 -0.309 0.000 0.962 89 K CB 0.516 32.872 32.500 -0.240 0.000 0.953 89 K HN 0.324 nan 8.250 nan 0.000 0.475 90 F N 0.037 119.892 119.950 -0.158 0.000 2.662 90 F HA 0.551 5.078 4.527 -0.001 0.000 0.312 90 F C -0.427 175.260 175.800 -0.188 0.000 1.113 90 F CA -1.134 56.797 58.000 -0.115 0.000 0.951 90 F CB 1.823 40.797 39.000 -0.044 0.000 1.344 90 F HN 0.449 nan 8.300 nan 0.000 0.462 91 A N 1.590 124.459 122.820 0.081 0.000 2.340 91 A HA 0.841 5.160 4.320 -0.001 0.000 0.331 91 A C -2.012 175.525 177.584 -0.078 0.000 1.140 91 A CA -0.623 51.401 52.037 -0.023 0.000 0.801 91 A CB 1.548 20.550 19.000 0.003 0.000 1.234 91 A HN 0.671 nan 8.150 nan 0.000 0.469 92 L N 1.214 122.376 121.223 -0.101 0.000 2.349 92 L HA 0.564 4.903 4.340 -0.001 0.000 0.278 92 L C -0.342 176.472 176.870 -0.094 0.000 0.996 92 L CA -0.192 54.564 54.840 -0.140 0.000 0.825 92 L CB 1.474 43.422 42.059 -0.183 0.000 1.243 92 L HN 0.678 nan 8.230 nan 0.000 0.412 93 K N 5.378 125.729 120.400 -0.081 0.000 2.265 93 K HA 0.470 4.789 4.320 -0.001 0.000 0.267 93 K C -0.942 175.614 176.600 -0.073 0.000 0.994 93 K CA -0.633 55.624 56.287 -0.051 0.000 0.860 93 K CB 0.984 33.481 32.500 -0.004 0.000 1.099 93 K HN 0.584 nan 8.250 nan 0.000 0.448 94 M N 5.929 125.482 119.600 -0.078 0.000 2.080 94 M HA 0.324 4.803 4.480 -0.001 0.000 0.350 94 M C -0.991 175.273 176.300 -0.059 0.000 1.173 94 M CA -0.432 54.808 55.300 -0.100 0.000 1.052 94 M CB 0.486 33.002 32.600 -0.140 0.000 1.577 94 M HN 0.546 nan 8.290 nan 0.000 0.455 95 L N 2.976 124.171 121.223 -0.047 0.000 2.381 95 L HA 0.428 4.768 4.340 -0.001 0.000 0.268 95 L C -0.021 176.841 176.870 -0.013 0.000 0.997 95 L CA -0.792 54.033 54.840 -0.024 0.000 0.818 95 L CB 2.618 44.668 42.059 -0.016 0.000 1.310 95 L HN 0.585 nan 8.230 nan 0.000 0.416 96 Q N 1.039 120.838 119.800 -0.002 0.000 2.293 96 Q HA 0.114 4.454 4.340 -0.001 0.000 0.251 96 Q C -0.968 175.034 176.000 0.003 0.000 0.930 96 Q CA -0.484 55.325 55.803 0.010 0.000 0.893 96 Q CB 1.576 30.324 28.738 0.016 0.000 1.215 96 Q HN 0.381 nan 8.270 nan 0.000 0.425 97 D N 1.206 121.610 120.400 0.006 0.000 2.390 97 D HA 0.241 4.881 4.640 -0.001 0.000 0.249 97 D C -0.991 175.308 176.300 -0.002 0.000 1.144 97 D CA -0.068 53.932 54.000 0.000 0.000 0.880 97 D CB 0.365 41.166 40.800 0.001 0.000 1.182 97 D HN 0.600 nan 8.370 nan 0.000 0.451 98 C N 1.975 121.272 119.300 -0.006 0.000 3.275 98 C HA 0.427 4.887 4.460 -0.001 0.000 0.340 98 C C -1.793 173.192 174.990 -0.008 0.000 1.366 98 C CA -1.288 57.725 59.018 -0.007 0.000 1.227 98 C CB 0.818 28.553 27.740 -0.009 0.000 1.512 98 C HN 0.367 nan 8.230 nan 0.000 0.461 99 P HA -0.225 nan 4.420 nan 0.000 0.220 99 P C 1.419 178.716 177.300 -0.005 0.000 1.155 99 P CA 2.271 65.367 63.100 -0.006 0.000 0.880 99 P CB 0.061 31.758 31.700 -0.006 0.000 0.790 100 K N -0.699 119.695 120.400 -0.010 0.000 1.991 100 K HA 0.016 4.336 4.320 -0.001 0.000 0.207 100 K C 2.220 178.815 176.600 -0.008 0.000 1.045 100 K CA 1.583 57.861 56.287 -0.014 0.000 0.937 100 K CB -1.488 30.993 32.500 -0.032 0.000 0.720 100 K HN 0.046 nan 8.250 nan 0.000 0.438 101 A N 2.482 125.296 122.820 -0.011 0.000 1.927 101 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 101 A C 2.290 179.877 177.584 0.006 0.000 1.185 101 A CA 1.808 53.843 52.037 -0.003 0.000 0.639 101 A CB -0.529 18.466 19.000 -0.008 0.000 0.820 101 A HN 0.289 nan 8.150 nan 0.000 0.451 102 R N -1.444 119.056 120.500 0.001 0.000 2.148 102 R HA -0.041 4.299 4.340 -0.001 0.000 0.223 102 R C 2.455 178.764 176.300 0.016 0.000 1.088 102 R CA 1.043 57.143 56.100 0.000 0.000 0.985 102 R CB -0.267 30.029 30.300 -0.008 0.000 0.880 102 R HN 0.641 nan 8.270 nan 0.000 0.451 103 R N 1.418 121.930 120.500 0.020 0.000 2.082 103 R HA -0.193 4.147 4.340 -0.001 0.000 0.234 103 R C 2.108 178.443 176.300 0.058 0.000 1.136 103 R CA 1.955 58.076 56.100 0.035 0.000 0.935 103 R CB -0.161 30.155 30.300 0.028 0.000 0.842 103 R HN 0.198 nan 8.270 nan 0.000 0.430 104 E N -0.301 119.936 120.200 0.063 0.000 2.021 104 E HA -0.222 4.127 4.350 -0.001 0.000 0.200 104 E C 1.921 178.589 176.600 0.113 0.000 1.015 104 E CA 2.149 58.614 56.400 0.109 0.000 0.824 104 E CB -0.105 29.659 29.700 0.106 0.000 0.762 104 E HN 0.228 nan 8.360 nan 0.000 0.454 105 V N 1.337 121.296 119.914 0.075 0.000 2.317 105 V HA -0.322 3.797 4.120 -0.001 0.000 0.251 105 V C 2.513 178.664 176.094 0.095 0.000 1.065 105 V CA 2.465 64.798 62.300 0.055 0.000 1.049 105 V CB -0.796 31.025 31.823 -0.004 0.000 0.651 105 V HN 0.468 nan 8.190 nan 0.000 0.450 106 E N 0.268 120.516 120.200 0.080 0.000 2.072 106 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 106 E C 2.001 178.679 176.600 0.130 0.000 0.982 106 E CA 1.445 57.914 56.400 0.115 0.000 0.803 106 E CB -0.491 29.250 29.700 0.069 0.000 0.755 106 E HN 0.533 nan 8.360 nan 0.000 0.453 107 L N -0.169 121.104 121.223 0.084 0.000 2.027 107 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 107 L C 2.753 179.559 176.870 -0.107 0.000 1.074 107 L CA 1.874 56.742 54.840 0.047 0.000 0.745 107 L CB -0.708 41.413 42.059 0.103 0.000 0.898 107 L HN 0.367 nan 8.230 nan 0.000 0.433 108 H N -0.887 117.974 119.070 -0.348 0.000 2.353 108 H HA -0.282 4.274 4.556 -0.001 0.000 0.300 108 H C 2.213 177.347 175.328 -0.324 0.000 1.090 108 H CA 1.817 57.417 56.048 -0.747 0.000 1.327 108 H CB -0.055 29.429 29.762 -0.463 0.000 1.383 108 H HN 0.432 nan 8.280 nan 0.000 0.508 109 W N 1.981 123.239 121.300 -0.070 0.000 2.335 109 W HA -0.217 4.443 4.660 -0.001 0.000 0.311 109 W C 1.844 178.348 176.519 -0.025 0.000 1.213 109 W CA 1.298 58.608 57.345 -0.058 0.000 1.274 109 W CB -0.153 29.273 29.460 -0.056 0.000 1.148 109 W HN 0.239 nan 8.180 nan 0.000 0.498 110 R N 0.123 120.599 120.500 -0.040 0.000 2.096 110 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 110 R C 2.314 178.580 176.300 -0.057 0.000 1.127 110 R CA 1.587 57.636 56.100 -0.084 0.000 0.968 110 R CB -0.876 29.449 30.300 0.041 0.000 0.861 110 R HN 0.166 nan 8.270 nan 0.000 0.440 111 A N 0.311 123.098 122.820 -0.054 0.000 2.169 111 A HA -0.035 4.285 4.320 -0.001 0.000 0.212 111 A C 1.855 179.374 177.584 -0.109 0.000 1.153 111 A CA 0.726 52.781 52.037 0.030 0.000 0.756 111 A CB -0.058 18.922 19.000 -0.032 0.000 0.813 111 A HN 0.225 nan 8.150 nan 0.000 0.471 112 S N -0.920 114.665 115.700 -0.191 0.000 2.786 112 S HA -0.019 4.451 4.470 -0.001 0.000 0.223 112 S C 1.420 175.851 174.600 -0.282 0.000 0.956 112 S CA 0.759 58.860 58.200 -0.165 0.000 0.961 112 S CB -0.362 62.729 63.200 -0.183 0.000 0.784 112 S HN 0.677 nan 8.310 nan 0.000 0.519 113 Q N -0.547 119.058 119.800 -0.325 0.000 2.245 113 Q HA 0.197 4.537 4.340 -0.001 0.000 0.236 113 Q C 0.198 175.935 176.000 -0.438 0.000 0.842 113 Q CA -0.104 55.488 55.803 -0.352 0.000 0.945 113 Q CB 0.529 29.092 28.738 -0.291 0.000 1.122 113 Q HN 0.604 nan 8.270 nan 0.000 0.506 114 C N 2.446 121.392 119.300 -0.590 0.000 2.637 114 C HA 0.206 4.666 4.460 -0.001 0.000 0.418 114 C C -1.367 173.429 174.990 -0.322 0.000 1.319 114 C CA -1.354 57.291 59.018 -0.622 0.000 1.949 114 C CB 0.641 28.058 27.740 -0.538 0.000 2.639 114 C HN 0.353 nan 8.230 nan 0.000 0.594 115 P HA 0.029 nan 4.420 nan 0.000 0.242 115 P C 0.333 177.384 177.300 -0.414 0.000 1.197 115 P CA 1.251 64.147 63.100 -0.341 0.000 0.765 115 P CB -0.136 31.331 31.700 -0.389 0.000 0.936 116 H N -0.883 118.138 119.070 -0.082 0.000 2.475 116 H HA 0.407 4.962 4.556 -0.001 0.000 0.276 116 H C 0.167 175.474 175.328 -0.035 0.000 1.126 116 H CA -0.272 55.743 56.048 -0.056 0.000 1.023 116 H CB 0.480 30.212 29.762 -0.050 0.000 1.669 116 H HN 0.183 nan 8.280 nan 0.000 0.573 117 I N 0.832 121.438 120.570 0.060 0.000 2.534 117 I HA 0.058 4.228 4.170 -0.001 0.000 0.288 117 I C 0.143 176.339 176.117 0.132 0.000 1.077 117 I CA -0.955 60.414 61.300 0.116 0.000 1.051 117 I CB 3.407 41.496 38.000 0.148 0.000 1.234 117 I HN -0.187 nan 8.210 nan 0.000 0.425 118 V N 7.263 127.295 119.914 0.197 0.000 2.555 118 V HA -0.085 4.034 4.120 -0.001 0.000 0.299 118 V C 0.685 176.947 176.094 0.281 0.000 1.012 118 V CA 0.620 63.056 62.300 0.226 0.000 1.180 118 V CB 0.167 32.146 31.823 0.260 0.000 0.887 118 V HN 0.733 nan 8.190 nan 0.000 0.476 119 R N 6.549 127.136 120.500 0.146 0.000 2.347 119 R HA 0.363 4.702 4.340 -0.001 0.000 0.304 119 R C -0.172 176.178 176.300 0.083 0.000 1.072 119 R CA -0.529 55.623 56.100 0.085 0.000 0.980 119 R CB 0.478 30.803 30.300 0.042 0.000 0.986 119 R HN 0.773 nan 8.270 nan 0.000 0.448 120 I N 5.221 125.812 120.570 0.036 0.000 2.441 120 I HA -0.022 4.148 4.170 -0.001 0.000 0.287 120 I C 0.845 177.092 176.117 0.216 0.000 1.049 120 I CA -0.195 61.143 61.300 0.063 0.000 1.381 120 I CB 1.671 39.714 38.000 0.072 0.000 1.409 120 I HN 0.603 nan 8.210 nan 0.000 0.523 121 V N 4.564 124.562 119.914 0.140 0.000 2.806 121 V HA 0.153 4.273 4.120 -0.001 0.000 0.239 121 V C 0.213 176.354 176.094 0.077 0.000 1.113 121 V CA 1.109 63.484 62.300 0.124 0.000 1.137 121 V CB 0.200 32.037 31.823 0.023 0.000 0.865 121 V HN 0.728 nan 8.190 nan 0.000 0.482 122 D N -1.219 119.192 120.400 0.018 0.000 2.661 122 D HA 0.540 5.180 4.640 -0.001 0.000 0.228 122 D C -1.477 174.834 176.300 0.018 0.000 1.183 122 D CA -0.030 53.981 54.000 0.018 0.000 0.844 122 D CB 3.333 44.251 40.800 0.196 0.000 1.555 122 D HN -0.080 nan 8.370 nan 0.000 0.453 123 V N 2.054 121.925 119.914 -0.072 0.000 2.638 123 V HA 0.418 4.538 4.120 -0.001 0.000 0.306 123 V C -1.312 174.759 176.094 -0.038 0.000 1.052 123 V CA -0.674 61.611 62.300 -0.025 0.000 0.885 123 V CB 1.581 33.316 31.823 -0.146 0.000 0.999 123 V HN 0.418 nan 8.190 nan 0.000 0.424 124 Y N 1.633 121.866 120.300 -0.112 0.000 2.409 124 Y HA 0.510 5.059 4.550 -0.001 0.000 0.343 124 Y C 0.183 176.041 175.900 -0.069 0.000 0.973 124 Y CA -1.076 56.976 58.100 -0.080 0.000 1.064 124 Y CB 1.955 40.379 38.460 -0.060 0.000 1.207 124 Y HN 0.646 nan 8.280 nan 0.000 0.452 125 E N 3.317 123.554 120.200 0.062 0.000 2.081 125 E HA 0.379 4.729 4.350 -0.001 0.000 0.276 125 E C -1.130 175.510 176.600 0.066 0.000 0.950 125 E CA -0.142 56.279 56.400 0.036 0.000 0.776 125 E CB 0.463 30.157 29.700 -0.009 0.000 1.094 125 E HN 0.826 nan 8.360 nan 0.000 0.402 126 N N 3.100 121.844 118.700 0.072 0.000 2.761 126 N HA 0.485 5.224 4.740 -0.001 0.000 0.283 126 N C -1.292 174.265 175.510 0.078 0.000 1.377 126 N CA -0.834 52.264 53.050 0.081 0.000 0.791 126 N CB 1.388 39.930 38.487 0.091 0.000 1.540 126 N HN 0.230 nan 8.380 nan 0.000 0.539 127 L N 1.448 122.726 121.223 0.091 0.000 2.313 127 L HA 0.482 4.821 4.340 -0.001 0.000 0.283 127 L C -1.406 175.562 176.870 0.164 0.000 1.013 127 L CA -0.657 54.242 54.840 0.097 0.000 0.816 127 L CB 0.748 42.841 42.059 0.056 0.000 1.236 127 L HN 0.513 nan 8.230 nan 0.000 0.419 128 Y N 2.777 123.079 120.300 0.003 0.000 2.386 128 Y HA 0.533 5.083 4.550 -0.001 0.000 0.334 128 Y C 0.512 176.413 175.900 0.001 0.000 1.002 128 Y CA -0.754 57.347 58.100 0.001 0.000 1.068 128 Y CB 1.999 40.458 38.460 -0.002 0.000 1.203 128 Y HN 0.743 nan 8.280 nan 0.000 0.443 129 A N 3.937 126.469 122.820 -0.479 0.000 2.665 129 A HA -0.020 4.299 4.320 -0.001 0.000 0.301 129 A C 1.716 179.222 177.584 -0.130 0.000 1.509 129 A CA 2.041 53.871 52.037 -0.345 0.000 0.789 129 A CB -2.008 16.730 19.000 -0.437 0.000 1.024 129 A HN 2.451 nan 8.150 nan 0.000 0.460 130 G N -2.163 106.593 108.800 -0.074 0.000 2.454 130 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.225 130 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.225 130 G C 0.381 175.281 174.900 0.001 0.000 1.138 130 G CA 0.889 45.971 45.100 -0.030 0.000 0.667 130 G HN 1.201 nan 8.290 nan 0.000 0.512 131 R N 1.368 121.878 120.500 0.018 0.000 2.582 131 R HA 0.587 4.927 4.340 -0.001 0.000 0.271 131 R C 0.679 177.014 176.300 0.059 0.000 1.078 131 R CA -0.106 56.017 56.100 0.039 0.000 1.127 131 R CB 0.603 30.935 30.300 0.052 0.000 1.038 131 R HN 0.383 nan 8.270 nan 0.000 0.500 132 K N 1.740 122.166 120.400 0.043 0.000 2.270 132 K HA 0.284 4.604 4.320 -0.001 0.000 0.276 132 K C -1.128 175.499 176.600 0.045 0.000 1.023 132 K CA -0.220 56.092 56.287 0.042 0.000 0.955 132 K CB 0.524 33.038 32.500 0.023 0.000 0.975 132 K HN 0.545 nan 8.250 nan 0.000 0.471 133 C N 3.617 122.944 119.300 0.044 0.000 2.985 133 C HA 0.393 4.853 4.460 -0.001 0.000 0.314 133 C C -0.877 174.120 174.990 0.012 0.000 1.215 133 C CA -0.984 58.051 59.018 0.028 0.000 1.414 133 C CB 1.149 28.911 27.740 0.036 0.000 1.842 133 C HN 0.786 nan 8.230 nan 0.000 0.477 134 L N 3.196 124.416 121.223 -0.005 0.000 2.265 134 L HA 0.551 4.890 4.340 -0.001 0.000 0.289 134 L C -0.740 176.114 176.870 -0.027 0.000 1.033 134 L CA -0.109 54.725 54.840 -0.010 0.000 0.814 134 L CB 0.558 42.608 42.059 -0.015 0.000 1.203 134 L HN 0.475 nan 8.230 nan 0.000 0.423 135 L N 5.976 127.191 121.223 -0.014 0.000 2.294 135 L HA 0.530 4.870 4.340 -0.001 0.000 0.283 135 L C -0.409 176.437 176.870 -0.040 0.000 1.015 135 L CA -0.488 54.313 54.840 -0.064 0.000 0.831 135 L CB 1.451 43.433 42.059 -0.128 0.000 1.217 135 L HN 0.526 nan 8.230 nan 0.000 0.420 136 I N 3.837 124.362 120.570 -0.074 0.000 2.312 136 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 136 I C -0.058 175.986 176.117 -0.121 0.000 1.008 136 I CA -0.654 60.601 61.300 -0.076 0.000 1.226 136 I CB 2.006 39.962 38.000 -0.073 0.000 1.371 136 I HN 0.249 nan 8.210 nan 0.000 0.468 137 V N 7.695 127.529 119.914 -0.133 0.000 2.350 137 V HA 0.377 4.496 4.120 -0.001 0.000 0.276 137 V C 0.327 176.363 176.094 -0.098 0.000 1.028 137 V CA -0.263 61.909 62.300 -0.212 0.000 0.860 137 V CB 1.226 32.798 31.823 -0.418 0.000 0.990 137 V HN 0.693 nan 8.190 nan 0.000 0.453 138 M N 3.536 123.122 119.600 -0.024 0.000 2.613 138 M HA 0.460 4.940 4.480 -0.001 0.000 0.301 138 M C 0.466 176.915 176.300 0.248 0.000 1.205 138 M CA -0.571 54.773 55.300 0.075 0.000 0.950 138 M CB 1.438 34.078 32.600 0.067 0.000 1.585 138 M HN 0.783 nan 8.290 nan 0.000 0.490 139 E N -0.269 120.076 120.200 0.241 0.000 2.392 139 E HA 0.152 4.502 4.350 -0.001 0.000 0.259 139 E C -1.189 175.468 176.600 0.096 0.000 1.108 139 E CA -0.765 55.777 56.400 0.236 0.000 0.916 139 E CB 0.922 30.712 29.700 0.150 0.000 0.989 139 E HN 0.516 nan 8.360 nan 0.000 0.432 140 C N 3.604 122.881 119.300 -0.039 0.000 2.246 140 C HA 0.324 4.784 4.460 -0.001 0.000 0.329 140 C C -0.169 174.803 174.990 -0.029 0.000 1.221 140 C CA -0.574 58.408 59.018 -0.059 0.000 1.697 140 C CB -1.347 26.301 27.740 -0.153 0.000 2.312 140 C HN 0.570 nan 8.230 nan 0.000 0.509 141 L N 6.699 127.928 121.223 0.009 0.000 2.255 141 L HA 0.343 4.682 4.340 -0.001 0.000 0.289 141 L C 0.362 177.248 176.870 0.026 0.000 1.046 141 L CA 0.121 54.978 54.840 0.027 0.000 0.816 141 L CB 0.803 42.887 42.059 0.042 0.000 1.197 141 L HN 0.723 nan 8.230 nan 0.000 0.427 142 D N 1.203 121.618 120.400 0.026 0.000 2.571 142 D HA 0.042 4.681 4.640 -0.001 0.000 0.239 142 D C 1.375 177.705 176.300 0.050 0.000 1.267 142 D CA -0.196 53.822 54.000 0.029 0.000 0.823 142 D CB 0.634 41.437 40.800 0.006 0.000 1.056 142 D HN 0.459 nan 8.370 nan 0.000 0.494 143 G N 0.165 109.015 108.800 0.084 0.000 2.559 143 G HA2 0.321 4.281 3.960 -0.001 0.000 0.216 143 G HA3 0.321 4.281 3.960 -0.001 0.000 0.216 143 G C 1.026 175.988 174.900 0.104 0.000 1.126 143 G CA 0.222 45.385 45.100 0.106 0.000 0.778 143 G HN 0.811 nan 8.290 nan 0.000 0.543 144 G N 0.036 108.896 108.800 0.099 0.000 2.712 144 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.686 144 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.686 144 G C -0.123 174.838 174.900 0.101 0.000 1.321 144 G CA -0.273 44.879 45.100 0.087 0.000 0.813 144 G HN 0.732 nan 8.290 nan 0.000 0.599 145 E N 1.526 121.749 120.200 0.039 0.000 2.418 145 E HA 0.256 4.605 4.350 -0.001 0.000 0.261 145 E C 1.579 178.173 176.600 -0.010 0.000 1.070 145 E CA -0.288 56.096 56.400 -0.027 0.000 0.931 145 E CB 0.969 30.608 29.700 -0.103 0.000 0.954 145 E HN 0.700 nan 8.360 nan 0.000 0.439 146 L N 2.150 123.303 121.223 -0.118 0.000 1.987 146 L HA -0.301 4.039 4.340 -0.001 0.000 0.230 146 L C 2.073 178.955 176.870 0.020 0.000 1.089 146 L CA 1.966 56.754 54.840 -0.087 0.000 0.802 146 L CB -0.973 40.852 42.059 -0.391 0.000 0.905 146 L HN 0.792 nan 8.230 nan 0.000 0.441 147 F N -1.140 118.792 119.950 -0.030 0.000 2.234 147 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 147 F C 2.452 178.203 175.800 -0.082 0.000 1.087 147 F CA 0.579 58.527 58.000 -0.087 0.000 1.340 147 F CB -0.613 38.315 39.000 -0.120 0.000 1.031 147 F HN 0.116 nan 8.300 nan 0.000 0.500 148 S N 0.328 116.073 115.700 0.074 0.000 2.372 148 S HA -0.293 4.177 4.470 -0.001 0.000 0.227 148 S C 1.915 176.537 174.600 0.037 0.000 1.044 148 S CA 1.670 59.893 58.200 0.038 0.000 1.050 148 S CB -0.420 62.796 63.200 0.027 0.000 0.901 148 S HN 0.270 nan 8.310 nan 0.000 0.447 149 R N 0.807 121.333 120.500 0.042 0.000 2.075 149 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 149 R C 1.979 178.264 176.300 -0.025 0.000 1.126 149 R CA 1.131 57.221 56.100 -0.016 0.000 0.963 149 R CB -0.436 29.815 30.300 -0.082 0.000 0.858 149 R HN 0.269 nan 8.270 nan 0.000 0.435 150 I N 1.751 122.315 120.570 -0.010 0.000 2.208 150 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 150 I C 2.241 178.293 176.117 -0.108 0.000 1.097 150 I CA 1.652 62.879 61.300 -0.121 0.000 1.363 150 I CB -1.567 36.282 38.000 -0.251 0.000 1.051 150 I HN 0.450 nan 8.210 nan 0.000 0.413 151 Q N -0.108 119.660 119.800 -0.054 0.000 2.472 151 Q HA -0.069 4.270 4.340 -0.001 0.000 0.208 151 Q C 0.510 176.500 176.000 -0.018 0.000 0.958 151 Q CA 0.861 56.636 55.803 -0.046 0.000 0.932 151 Q CB -0.126 28.595 28.738 -0.029 0.000 1.007 151 Q HN 0.450 nan 8.270 nan 0.000 0.508 152 D N 1.499 121.892 120.400 -0.011 0.000 2.755 152 D HA 0.135 4.775 4.640 -0.001 0.000 0.257 152 D C -0.398 175.898 176.300 -0.006 0.000 1.291 152 D CA -0.129 53.871 54.000 0.000 0.000 0.836 152 D CB 0.469 41.273 40.800 0.007 0.000 1.059 152 D HN 0.381 nan 8.370 nan 0.000 0.486 153 R N -2.029 118.466 120.500 -0.007 0.000 2.939 153 R HA 0.625 4.965 4.340 -0.001 0.000 0.254 153 R C 0.553 176.856 176.300 0.004 0.000 1.123 153 R CA -0.953 55.147 56.100 -0.001 0.000 1.020 153 R CB 0.182 30.488 30.300 0.009 0.000 1.206 153 R HN -0.178 nan 8.270 nan 0.000 0.491 154 G N 1.839 110.642 108.800 0.005 0.000 2.178 154 G HA2 0.004 3.964 3.960 -0.001 0.000 0.276 154 G HA3 0.004 3.964 3.960 -0.001 0.000 0.276 154 G C -0.271 174.631 174.900 0.004 0.000 1.038 154 G CA 0.671 45.773 45.100 0.003 0.000 1.177 154 G HN 0.930 nan 8.290 nan 0.000 0.396 155 D N 1.252 121.653 120.400 0.000 0.000 2.745 155 D HA -0.287 4.353 4.640 -0.001 0.000 0.225 155 D C 0.750 177.048 176.300 -0.002 0.000 1.212 155 D CA 1.117 55.116 54.000 -0.003 0.000 0.632 155 D CB -1.409 39.388 40.800 -0.006 0.000 0.994 155 D HN 0.702 nan 8.370 nan 0.000 0.407 156 Q N -2.879 116.922 119.800 0.002 0.000 2.332 156 Q HA -0.280 4.060 4.340 -0.001 0.000 0.222 156 Q C 0.570 176.586 176.000 0.028 0.000 0.758 156 Q CA 1.546 57.352 55.803 0.004 0.000 1.355 156 Q CB -1.670 27.060 28.738 -0.013 0.000 1.705 156 Q HN 1.082 nan 8.270 nan 0.000 0.638 157 A N 0.308 123.150 122.820 0.036 0.000 2.491 157 A HA 0.455 4.775 4.320 -0.001 0.000 0.261 157 A C -0.427 177.248 177.584 0.151 0.000 1.101 157 A CA 0.407 52.474 52.037 0.048 0.000 0.772 157 A CB 0.025 19.036 19.000 0.017 0.000 1.043 157 A HN 0.323 nan 8.150 nan 0.000 0.501 158 F N 2.878 122.793 119.950 -0.058 0.000 2.653 158 F HA 0.453 4.979 4.527 -0.001 0.000 0.327 158 F C 0.387 176.156 175.800 -0.050 0.000 1.195 158 F CA -0.059 57.913 58.000 -0.048 0.000 0.993 158 F CB 1.664 40.637 39.000 -0.044 0.000 1.259 158 F HN 0.718 nan 8.300 nan 0.000 0.478 159 T N 0.780 114.980 114.554 -0.590 0.000 2.902 159 T HA 0.280 4.630 4.350 -0.001 0.000 0.280 159 T C 0.917 175.294 174.700 -0.538 0.000 0.992 159 T CA -0.418 61.418 62.100 -0.440 0.000 1.015 159 T CB 1.656 70.356 68.868 -0.279 0.000 1.044 159 T HN 0.799 nan 8.240 nan 0.000 0.520 160 E N -0.003 120.050 120.200 -0.245 0.000 2.153 160 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 160 E C 2.216 178.708 176.600 -0.180 0.000 0.988 160 E CA 0.721 57.061 56.400 -0.099 0.000 0.811 160 E CB 0.000 29.724 29.700 0.040 0.000 0.746 160 E HN 0.683 nan 8.360 nan 0.000 0.466 161 R N 1.012 121.366 120.500 -0.243 0.000 2.091 161 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 161 R C 1.995 178.100 176.300 -0.326 0.000 1.136 161 R CA 2.024 57.951 56.100 -0.288 0.000 0.959 161 R CB -0.066 30.100 30.300 -0.222 0.000 0.856 161 R HN 0.157 nan 8.270 nan 0.000 0.437 162 E N -0.535 119.425 120.200 -0.399 0.000 2.047 162 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 162 E C 1.945 178.404 176.600 -0.235 0.000 0.987 162 E CA 1.226 57.400 56.400 -0.377 0.000 0.799 162 E CB -0.170 29.146 29.700 -0.640 0.000 0.752 162 E HN 0.501 nan 8.360 nan 0.000 0.449 163 A N 0.731 123.394 122.820 -0.262 0.000 1.873 163 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 163 A C 2.272 179.878 177.584 0.038 0.000 1.193 163 A CA 2.105 54.226 52.037 0.139 0.000 0.629 163 A CB -1.082 18.095 19.000 0.296 0.000 0.826 163 A HN 0.288 nan 8.150 nan 0.000 0.447 164 S N -0.467 115.050 115.700 -0.305 0.000 2.387 164 S HA -0.258 4.212 4.470 -0.001 0.000 0.230 164 S C 1.859 176.233 174.600 -0.377 0.000 1.035 164 S CA 2.006 59.724 58.200 -0.803 0.000 1.014 164 S CB -0.432 61.878 63.200 -1.482 0.000 0.836 164 S HN 0.666 nan 8.310 nan 0.000 0.466 165 E N 0.104 120.158 120.200 -0.243 0.000 2.072 165 E HA -0.029 4.320 4.350 -0.001 0.000 0.190 165 E C 2.085 178.650 176.600 -0.058 0.000 0.982 165 E CA 1.318 57.634 56.400 -0.140 0.000 0.803 165 E CB -0.217 29.421 29.700 -0.103 0.000 0.755 165 E HN 0.567 nan 8.360 nan 0.000 0.453 166 I N 0.791 121.371 120.570 0.015 0.000 2.163 166 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 166 I C 2.449 178.586 176.117 0.033 0.000 1.085 166 I CA 0.882 62.214 61.300 0.052 0.000 1.347 166 I CB -0.175 37.919 38.000 0.158 0.000 1.044 166 I HN 0.177 nan 8.210 nan 0.000 0.408 167 M N 0.259 119.920 119.600 0.101 0.000 2.080 167 M HA -0.257 4.222 4.480 -0.001 0.000 0.260 167 M C 2.310 178.700 176.300 0.150 0.000 1.068 167 M CA 1.706 57.125 55.300 0.199 0.000 1.109 167 M CB -1.212 31.618 32.600 0.383 0.000 1.342 167 M HN 0.188 nan 8.290 nan 0.000 0.405 168 K N 0.314 120.725 120.400 0.017 0.000 2.089 168 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 168 K C 2.127 178.691 176.600 -0.059 0.000 1.048 168 K CA 2.228 58.504 56.287 -0.019 0.000 0.926 168 K CB 0.008 32.459 32.500 -0.082 0.000 0.714 168 K HN 0.475 nan 8.250 nan 0.000 0.448 169 S N 0.818 116.424 115.700 -0.158 0.000 2.335 169 S HA -0.131 4.338 4.470 -0.001 0.000 0.217 169 S C 2.113 176.464 174.600 -0.415 0.000 1.032 169 S CA 1.147 59.069 58.200 -0.463 0.000 0.985 169 S CB -0.819 62.055 63.200 -0.544 0.000 0.896 169 S HN 0.333 nan 8.310 nan 0.000 0.445 170 I N 2.945 123.375 120.570 -0.233 0.000 2.143 170 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 170 I C 2.925 178.994 176.117 -0.079 0.000 1.068 170 I CA 1.475 62.686 61.300 -0.148 0.000 1.326 170 I CB -1.596 36.343 38.000 -0.100 0.000 1.028 170 I HN 0.524 nan 8.210 nan 0.000 0.412 171 G N 0.553 109.375 108.800 0.037 0.000 2.599 171 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 171 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 171 G C 1.467 176.412 174.900 0.074 0.000 1.193 171 G CA 1.273 46.469 45.100 0.159 0.000 0.778 171 G HN 0.488 nan 8.290 nan 0.000 0.589 172 E N 0.507 120.734 120.200 0.045 0.000 2.171 172 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 172 E C 2.909 179.587 176.600 0.131 0.000 0.997 172 E CA 0.772 57.233 56.400 0.102 0.000 0.810 172 E CB -0.203 29.589 29.700 0.154 0.000 0.738 172 E HN 0.463 nan 8.360 nan 0.000 0.467 173 A N 1.222 124.085 122.820 0.071 0.000 1.873 173 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 173 A C 2.110 179.733 177.584 0.064 0.000 1.186 173 A CA 0.901 52.997 52.037 0.098 0.000 0.616 173 A CB -0.274 18.753 19.000 0.045 0.000 0.823 173 A HN 0.098 nan 8.150 nan 0.000 0.442 174 I N 0.190 120.724 120.570 -0.060 0.000 2.252 174 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 174 I C 2.641 178.586 176.117 -0.288 0.000 1.102 174 I CA 1.887 63.046 61.300 -0.234 0.000 1.385 174 I CB -1.487 36.302 38.000 -0.352 0.000 1.064 174 I HN 0.615 nan 8.210 nan 0.000 0.414 175 Q N 0.307 120.054 119.800 -0.089 0.000 2.096 175 Q HA -0.279 4.061 4.340 -0.001 0.000 0.204 175 Q C 2.451 178.489 176.000 0.065 0.000 0.982 175 Q CA 1.866 57.670 55.803 0.003 0.000 0.850 175 Q CB -0.371 28.421 28.738 0.090 0.000 0.901 175 Q HN 0.480 nan 8.270 nan 0.000 0.422 176 Y N 0.836 121.153 120.300 0.028 0.000 2.049 176 Y HA -0.281 4.268 4.550 -0.001 0.000 0.277 176 Y C 1.979 177.932 175.900 0.087 0.000 1.143 176 Y CA 2.106 60.245 58.100 0.064 0.000 1.115 176 Y CB -0.407 38.094 38.460 0.068 0.000 0.975 176 Y HN 0.119 nan 8.280 nan 0.000 0.487 177 L N -0.677 120.681 121.223 0.225 0.000 2.021 177 L HA -0.381 3.959 4.340 -0.001 0.000 0.215 177 L C 2.417 179.418 176.870 0.219 0.000 1.074 177 L CA 2.194 57.177 54.840 0.238 0.000 0.760 177 L CB -0.878 41.357 42.059 0.294 0.000 0.889 177 L HN 0.437 nan 8.230 nan 0.000 0.433 178 H N -1.355 117.744 119.070 0.048 0.000 2.428 178 H HA -0.092 4.463 4.556 -0.001 0.000 0.296 178 H C 2.543 177.859 175.328 -0.020 0.000 1.062 178 H CA 0.893 56.958 56.048 0.027 0.000 1.350 178 H CB 0.107 29.895 29.762 0.044 0.000 1.403 178 H HN 0.463 nan 8.280 nan 0.000 0.533 179 S N 1.685 117.414 115.700 0.048 0.000 2.382 179 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 179 S C 1.794 176.340 174.600 -0.090 0.000 1.027 179 S CA 1.086 59.262 58.200 -0.040 0.000 0.991 179 S CB -0.635 62.503 63.200 -0.104 0.000 0.823 179 S HN 0.573 nan 8.310 nan 0.000 0.469 180 I N -0.887 119.594 120.570 -0.148 0.000 3.864 180 I HA 0.408 4.578 4.170 -0.001 0.000 0.326 180 I C -0.741 175.364 176.117 -0.020 0.000 1.444 180 I CA -0.527 60.704 61.300 -0.114 0.000 1.195 180 I CB -1.468 36.421 38.000 -0.185 0.000 1.124 180 I HN 0.048 nan 8.210 nan 0.000 0.407 181 N N 1.392 120.098 118.700 0.011 0.000 2.727 181 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 181 N C -0.783 174.761 175.510 0.058 0.000 1.048 181 N CA 0.859 53.925 53.050 0.026 0.000 0.714 181 N CB -1.617 36.874 38.487 0.008 0.000 0.959 181 N HN 0.599 nan 8.380 nan 0.000 0.544 182 I N -0.321 120.321 120.570 0.119 0.000 2.474 182 I HA 0.687 4.856 4.170 -0.001 0.000 0.294 182 I C 0.149 176.406 176.117 0.234 0.000 1.005 182 I CA -1.014 60.388 61.300 0.171 0.000 1.113 182 I CB 1.885 40.021 38.000 0.226 0.000 1.289 182 I HN 0.181 nan 8.210 nan 0.000 0.436 183 A N 3.944 126.870 122.820 0.177 0.000 2.342 183 A HA 0.392 4.711 4.320 -0.001 0.000 0.323 183 A C 0.138 177.851 177.584 0.215 0.000 1.125 183 A CA -0.406 51.742 52.037 0.184 0.000 0.785 183 A CB 0.679 19.720 19.000 0.069 0.000 1.221 183 A HN 0.897 nan 8.150 nan 0.000 0.463 184 H N 1.936 121.066 119.070 0.101 0.000 2.486 184 H HA 0.044 4.600 4.556 -0.001 0.000 0.287 184 H C 0.799 176.124 175.328 -0.005 0.000 1.010 184 H CA 1.278 57.318 56.048 -0.012 0.000 1.324 184 H CB 0.135 29.816 29.762 -0.135 0.000 1.446 184 H HN 0.946 nan 8.280 nan 0.000 0.537 185 R N -0.214 120.406 120.500 0.198 0.000 4.010 185 R HA -0.224 4.116 4.340 -0.001 0.000 0.409 185 R C -0.601 175.690 176.300 -0.015 0.000 1.120 185 R CA 1.450 57.600 56.100 0.083 0.000 1.244 185 R CB -1.529 28.817 30.300 0.076 0.000 1.799 185 R HN 0.313 nan 8.270 nan 0.000 0.559 186 D N -0.172 120.335 120.400 0.179 0.000 2.846 186 D HA 0.211 4.851 4.640 -0.001 0.000 0.279 186 D C -1.267 175.078 176.300 0.074 0.000 1.222 186 D CA -0.207 53.787 54.000 -0.009 0.000 0.769 186 D CB 1.004 41.676 40.800 -0.212 0.000 1.299 186 D HN -0.037 nan 8.370 nan 0.000 0.537 187 V N 3.212 123.081 119.914 -0.074 0.000 2.320 187 V HA 0.380 4.499 4.120 -0.001 0.000 0.265 187 V C -0.136 175.882 176.094 -0.126 0.000 1.048 187 V CA -0.199 61.967 62.300 -0.223 0.000 0.865 187 V CB 0.412 32.080 31.823 -0.258 0.000 1.043 187 V HN 0.221 nan 8.190 nan 0.000 0.474 188 K N 5.075 125.399 120.400 -0.126 0.000 2.385 188 K HA 0.643 4.963 4.320 -0.001 0.000 0.248 188 K C -2.385 174.121 176.600 -0.157 0.000 0.955 188 K CA -2.134 54.097 56.287 -0.094 0.000 0.816 188 K CB 0.948 33.411 32.500 -0.062 0.000 1.250 188 K HN -0.041 nan 8.250 nan 0.000 0.434 189 P HA -0.252 nan 4.420 nan 0.000 0.218 189 P C 0.066 177.153 177.300 -0.355 0.000 1.150 189 P CA 1.484 64.318 63.100 -0.443 0.000 0.841 189 P CB 0.176 31.488 31.700 -0.647 0.000 0.784 190 E N -1.210 118.866 120.200 -0.206 0.000 2.216 190 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 190 E C 1.219 177.755 176.600 -0.108 0.000 0.988 190 E CA 0.781 57.096 56.400 -0.141 0.000 0.834 190 E CB -0.927 28.728 29.700 -0.076 0.000 0.772 190 E HN 0.463 nan 8.360 nan 0.000 0.479 191 N N 0.169 118.803 118.700 -0.111 0.000 2.383 191 N HA 0.086 4.825 4.740 -0.001 0.000 0.192 191 N C -0.632 174.800 175.510 -0.130 0.000 1.141 191 N CA -0.074 52.926 53.050 -0.084 0.000 0.851 191 N CB 0.242 38.697 38.487 -0.053 0.000 0.976 191 N HN 0.050 nan 8.380 nan 0.000 0.465 192 L N 2.043 123.156 121.223 -0.183 0.000 2.277 192 L HA 0.445 4.785 4.340 -0.001 0.000 0.284 192 L C -0.778 175.966 176.870 -0.210 0.000 1.028 192 L CA -0.296 54.413 54.840 -0.218 0.000 0.835 192 L CB 1.001 42.894 42.059 -0.276 0.000 1.215 192 L HN -0.076 nan 8.230 nan 0.000 0.425 193 L N 2.636 123.757 121.223 -0.171 0.000 2.362 193 L HA 0.520 4.860 4.340 -0.001 0.000 0.271 193 L C -0.797 175.996 176.870 -0.129 0.000 1.002 193 L CA -0.856 53.926 54.840 -0.098 0.000 0.818 193 L CB 1.931 43.975 42.059 -0.024 0.000 1.298 193 L HN 0.310 nan 8.230 nan 0.000 0.420 194 Y N 0.292 120.586 120.300 -0.010 0.000 2.307 194 Y HA 0.084 4.633 4.550 -0.001 0.000 0.324 194 Y C 1.744 177.650 175.900 0.009 0.000 1.238 194 Y CA 0.155 58.258 58.100 0.005 0.000 1.280 194 Y CB 1.681 40.144 38.460 0.005 0.000 1.248 194 Y HN 0.751 nan 8.280 nan 0.000 0.508 195 T N -1.901 112.779 114.554 0.211 0.000 2.701 195 T HA -0.017 4.333 4.350 -0.001 0.000 0.263 195 T C 0.605 175.356 174.700 0.085 0.000 1.040 195 T CA 1.177 63.343 62.100 0.110 0.000 1.147 195 T CB -0.393 68.529 68.868 0.090 0.000 0.865 195 T HN 0.548 nan 8.240 nan 0.000 0.426 196 S N -0.026 115.730 115.700 0.094 0.000 2.720 196 S HA 0.564 5.034 4.470 -0.001 0.000 0.287 196 S C -0.141 174.475 174.600 0.028 0.000 1.168 196 S CA -1.139 57.089 58.200 0.047 0.000 0.832 196 S CB 2.017 65.232 63.200 0.025 0.000 1.166 196 S HN 0.222 nan 8.310 nan 0.000 0.493 197 K N -0.153 120.249 120.400 0.004 0.000 2.459 197 K HA 0.242 4.562 4.320 -0.001 0.000 0.193 197 K C 0.663 177.239 176.600 -0.040 0.000 1.030 197 K CA -0.112 56.160 56.287 -0.025 0.000 1.026 197 K CB -0.160 32.333 32.500 -0.012 0.000 0.809 197 K HN 0.363 nan 8.250 nan 0.000 0.504 198 R N 1.605 122.092 120.500 -0.022 0.000 2.644 198 R HA -0.075 4.264 4.340 -0.001 0.000 0.265 198 R C -1.660 174.612 176.300 -0.046 0.000 0.985 198 R CA -0.633 55.454 56.100 -0.021 0.000 1.097 198 R CB 0.131 30.429 30.300 -0.003 0.000 0.931 198 R HN -0.046 nan 8.270 nan 0.000 0.419 199 P HA -0.112 nan 4.420 nan 0.000 0.214 199 P C -0.199 177.069 177.300 -0.053 0.000 1.162 199 P CA 1.321 64.386 63.100 -0.058 0.000 0.879 199 P CB 0.147 31.826 31.700 -0.035 0.000 0.786 200 N N 0.101 118.794 118.700 -0.012 0.000 2.441 200 N HA 0.168 4.907 4.740 -0.001 0.000 0.225 200 N C 0.298 175.849 175.510 0.068 0.000 1.208 200 N CA 0.058 53.121 53.050 0.023 0.000 0.847 200 N CB -0.318 38.182 38.487 0.022 0.000 1.121 200 N HN 0.124 nan 8.380 nan 0.000 0.479 201 A N 0.482 123.344 122.820 0.070 0.000 2.425 201 A HA 0.309 4.629 4.320 -0.001 0.000 0.242 201 A C 0.528 178.311 177.584 0.333 0.000 1.077 201 A CA -0.176 51.962 52.037 0.168 0.000 0.781 201 A CB 0.344 19.439 19.000 0.158 0.000 1.020 201 A HN 0.276 nan 8.150 nan 0.000 0.494 202 I N 0.993 121.715 120.570 0.253 0.000 2.396 202 I HA 0.168 4.338 4.170 -0.001 0.000 0.292 202 I C -0.038 176.118 176.117 0.066 0.000 0.999 202 I CA -0.395 61.020 61.300 0.192 0.000 1.310 202 I CB 1.280 39.338 38.000 0.097 0.000 1.404 202 I HN 0.566 nan 8.210 nan 0.000 0.496 203 L N 8.093 129.250 121.223 -0.110 0.000 2.367 203 L HA 0.330 4.669 4.340 -0.001 0.000 0.275 203 L C -0.467 176.334 176.870 -0.115 0.000 1.129 203 L CA 0.529 55.111 54.840 -0.431 0.000 0.839 203 L CB -0.099 41.649 42.059 -0.519 0.000 1.133 203 L HN 0.500 nan 8.230 nan 0.000 0.453 204 K N 4.335 124.646 120.400 -0.148 0.000 2.464 204 K HA 0.464 4.784 4.320 -0.001 0.000 0.253 204 K C -1.646 174.919 176.600 -0.057 0.000 0.933 204 K CA -1.058 55.210 56.287 -0.031 0.000 0.801 204 K CB 2.312 34.823 32.500 0.019 0.000 1.271 204 K HN 0.354 nan 8.250 nan 0.000 0.430 205 L N 1.485 122.694 121.223 -0.023 0.000 2.305 205 L HA 0.431 4.770 4.340 -0.001 0.000 0.281 205 L C -0.245 176.639 176.870 0.024 0.000 1.085 205 L CA 0.751 55.549 54.840 -0.069 0.000 0.813 205 L CB 1.426 43.411 42.059 -0.123 0.000 1.157 205 L HN 0.673 nan 8.230 nan 0.000 0.436 206 T N 2.884 117.444 114.554 0.009 0.000 2.888 206 T HA 0.475 4.825 4.350 -0.001 0.000 0.288 206 T C -1.542 173.208 174.700 0.083 0.000 1.063 206 T CA -0.278 61.887 62.100 0.109 0.000 1.010 206 T CB 0.733 69.669 68.868 0.115 0.000 1.214 206 T HN 0.832 nan 8.240 nan 0.000 0.533 207 D N 0.567 121.066 120.400 0.164 0.000 4.736 207 D HA -0.155 4.485 4.640 -0.001 0.000 0.234 207 D C -0.846 175.378 176.300 -0.126 0.000 1.210 207 D CA 0.365 54.437 54.000 0.121 0.000 1.126 207 D CB -0.963 39.899 40.800 0.103 0.000 0.669 207 D HN 0.437 nan 8.370 nan 0.000 0.319 208 F N 1.617 121.538 119.950 -0.049 0.000 2.750 208 F HA 0.365 4.892 4.527 -0.001 0.000 0.297 208 F C 2.143 177.898 175.800 -0.075 0.000 1.138 208 F CA 0.169 58.076 58.000 -0.155 0.000 1.346 208 F CB 0.709 39.634 39.000 -0.125 0.000 0.965 208 F HN 0.412 nan 8.300 nan 0.000 0.514 209 G N -0.306 108.527 108.800 0.055 0.000 2.462 209 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 209 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 209 G C 1.150 175.917 174.900 -0.222 0.000 1.121 209 G CA 0.889 45.944 45.100 -0.075 0.000 0.758 209 G HN 0.426 nan 8.290 nan 0.000 0.559 210 F N 0.622 120.507 119.950 -0.109 0.000 2.688 210 F HA 0.567 5.094 4.527 -0.001 0.000 0.310 210 F C 1.457 177.210 175.800 -0.079 0.000 1.098 210 F CA -0.736 57.218 58.000 -0.076 0.000 1.228 210 F CB 0.528 39.485 39.000 -0.071 0.000 1.042 210 F HN 0.145 nan 8.300 nan 0.000 0.557 211 A N 1.721 124.573 122.820 0.054 0.000 2.445 211 A HA 0.416 4.736 4.320 -0.001 0.000 0.242 211 A C 0.110 177.762 177.584 0.113 0.000 1.075 211 A CA 0.124 52.209 52.037 0.079 0.000 0.777 211 A CB 0.392 19.503 19.000 0.186 0.000 1.013 211 A HN 0.339 nan 8.150 nan 0.000 0.493 212 K N 0.923 121.390 120.400 0.111 0.000 2.502 212 K HA 0.358 4.677 4.320 -0.001 0.000 0.257 212 K C -0.261 176.388 176.600 0.081 0.000 0.938 212 K CA -0.579 55.758 56.287 0.084 0.000 0.819 212 K CB 1.382 33.922 32.500 0.067 0.000 1.333 212 K HN 0.917 nan 8.250 nan 0.000 0.434 213 E N 1.087 121.324 120.200 0.062 0.000 2.504 213 E HA 0.404 4.754 4.350 -0.001 0.000 0.253 213 E C -1.001 175.614 176.600 0.025 0.000 1.151 213 E CA -0.780 55.650 56.400 0.049 0.000 0.972 213 E CB 1.262 30.990 29.700 0.046 0.000 1.247 213 E HN 0.499 nan 8.360 nan 0.000 0.519 214 T N 0.071 114.633 114.554 0.012 0.000 2.812 214 T HA 0.360 4.710 4.350 -0.001 0.000 0.282 214 T C -0.036 174.661 174.700 -0.004 0.000 0.990 214 T CA -0.117 61.981 62.100 -0.003 0.000 0.960 214 T CB 1.305 70.163 68.868 -0.017 0.000 0.948 214 T HN 0.848 nan 8.240 nan 0.000 0.438 230 V N 1.206 121.217 119.914 0.162 0.000 3.653 230 V HA 0.780 4.900 4.120 -0.001 0.000 0.281 230 V C 0.590 176.708 176.094 0.040 0.000 1.132 230 V CA -0.438 61.936 62.300 0.124 0.000 0.915 230 V CB 0.696 32.586 31.823 0.112 0.000 1.241 230 V HN 0.146 nan 8.190 nan 0.000 0.441 231 A N 0.515 123.359 122.820 0.039 0.000 2.304 231 A HA 0.605 4.925 4.320 -0.001 0.000 0.301 231 A C -1.288 176.306 177.584 0.017 0.000 1.132 231 A CA -1.420 50.630 52.037 0.022 0.000 0.819 231 A CB 0.379 19.396 19.000 0.028 0.000 1.094 231 A HN 0.656 nan 8.150 nan 0.000 0.492 232 P HA -0.223 nan 4.420 nan 0.000 0.217 232 P C 0.428 177.734 177.300 0.010 0.000 1.148 232 P CA 1.748 64.854 63.100 0.011 0.000 0.834 232 P CB 0.130 31.838 31.700 0.014 0.000 0.783 233 E N -0.858 119.349 120.200 0.011 0.000 2.435 233 E HA 0.036 4.386 4.350 -0.001 0.000 0.195 233 E C 1.324 177.928 176.600 0.006 0.000 1.029 233 E CA 0.150 56.554 56.400 0.007 0.000 0.865 233 E CB -0.682 29.023 29.700 0.008 0.000 0.833 233 E HN 0.053 nan 8.360 nan 0.000 0.510 234 V N 1.581 121.502 119.914 0.011 0.000 3.110 234 V HA 0.116 4.236 4.120 -0.001 0.000 0.368 234 V C -0.188 175.914 176.094 0.013 0.000 1.332 234 V CA 0.199 62.507 62.300 0.013 0.000 1.287 234 V CB -0.138 31.698 31.823 0.022 0.000 1.277 234 V HN 0.375 nan 8.190 nan 0.000 0.502 235 L N -2.415 118.813 121.223 0.008 0.000 3.699 235 L HA 0.730 5.070 4.340 -0.001 0.000 0.344 235 L C 0.472 177.342 176.870 0.001 0.000 1.196 235 L CA 0.375 55.219 54.840 0.006 0.000 1.202 235 L CB -0.159 41.905 42.059 0.009 0.000 1.592 235 L HN -0.009 nan 8.230 nan 0.000 0.631 236 G N 0.481 109.279 108.800 -0.003 0.000 2.740 236 G HA2 0.637 4.596 3.960 -0.001 0.000 0.296 236 G HA3 0.637 4.596 3.960 -0.001 0.000 0.296 236 G C -2.629 172.261 174.900 -0.016 0.000 1.439 236 G CA -0.664 44.430 45.100 -0.009 0.000 1.066 236 G HN -0.135 nan 8.290 nan 0.000 0.527 237 P HA 0.072 nan 4.420 nan 0.000 0.249 237 P C 0.494 177.763 177.300 -0.052 0.000 1.229 237 P CA -0.228 62.852 63.100 -0.034 0.000 0.788 237 P CB 0.263 31.944 31.700 -0.031 0.000 1.072 238 E N 1.462 121.634 120.200 -0.047 0.000 3.231 238 E HA -0.162 4.188 4.350 -0.001 0.000 0.271 238 E C 0.403 176.941 176.600 -0.102 0.000 0.877 238 E CA 0.410 56.774 56.400 -0.060 0.000 0.973 238 E CB 0.537 30.213 29.700 -0.041 0.000 0.922 238 E HN 0.023 nan 8.360 nan 0.000 0.532 239 K N 3.701 124.011 120.400 -0.150 0.000 3.551 239 K HA 0.073 4.393 4.320 -0.001 0.000 0.224 239 K C 1.282 177.731 176.600 -0.252 0.000 1.133 239 K CA 0.363 56.460 56.287 -0.317 0.000 1.644 239 K CB -0.585 31.682 32.500 -0.388 0.000 2.278 239 K HN 0.544 nan 8.250 nan 0.000 0.616 240 Y N 0.957 121.238 120.300 -0.030 0.000 2.762 240 Y HA -0.078 4.472 4.550 -0.001 0.000 0.218 240 Y C 1.437 177.308 175.900 -0.048 0.000 0.960 240 Y CA 0.192 58.270 58.100 -0.037 0.000 1.070 240 Y CB -0.216 38.222 38.460 -0.038 0.000 1.045 240 Y HN 0.471 nan 8.280 nan 0.000 0.466 241 D N -0.321 120.186 120.400 0.178 0.000 4.429 241 D HA -0.387 4.253 4.640 -0.001 0.000 0.235 241 D C 1.492 177.815 176.300 0.039 0.000 1.091 241 D CA 2.311 56.357 54.000 0.077 0.000 2.197 241 D CB -1.253 39.567 40.800 0.034 0.000 1.181 241 D HN 0.259 nan 8.370 nan 0.000 0.415 242 K N 0.859 121.235 120.400 -0.040 0.000 2.074 242 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 242 K C 2.196 178.766 176.600 -0.049 0.000 1.048 242 K CA 2.255 58.406 56.287 -0.227 0.000 0.926 242 K CB -0.149 32.115 32.500 -0.393 0.000 0.713 242 K HN 0.377 nan 8.250 nan 0.000 0.444 243 S N -0.305 115.416 115.700 0.033 0.000 2.555 243 S HA -0.110 4.360 4.470 -0.001 0.000 0.230 243 S C 2.095 176.738 174.600 0.070 0.000 0.978 243 S CA 0.790 59.032 58.200 0.069 0.000 0.934 243 S CB -0.836 62.397 63.200 0.055 0.000 0.766 243 S HN 0.551 nan 8.310 nan 0.000 0.533 244 C N -0.569 118.764 119.300 0.054 0.000 2.696 244 C HA 0.372 4.832 4.460 -0.001 0.000 0.264 244 C C 1.631 176.681 174.990 0.101 0.000 1.288 244 C CA -0.207 58.836 59.018 0.042 0.000 1.717 244 C CB -0.841 26.877 27.740 -0.036 0.000 1.893 244 C HN 0.304 nan 8.230 nan 0.000 0.577 245 D N 0.960 121.432 120.400 0.120 0.000 2.213 245 D HA 0.004 4.644 4.640 -0.001 0.000 0.205 245 D C 1.955 178.286 176.300 0.051 0.000 0.961 245 D CA 1.045 55.107 54.000 0.102 0.000 0.853 245 D CB -0.238 40.679 40.800 0.195 0.000 0.967 245 D HN 0.396 nan 8.370 nan 0.000 0.496 246 M N -0.248 119.401 119.600 0.083 0.000 2.156 246 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 246 M C 1.781 178.095 176.300 0.025 0.000 1.067 246 M CA 0.923 56.225 55.300 0.002 0.000 1.131 246 M CB -0.429 32.208 32.600 0.061 0.000 1.368 246 M HN 0.203 nan 8.290 nan 0.000 0.416 247 W N -0.264 120.993 121.300 -0.071 0.000 2.338 247 W HA -0.206 4.454 4.660 -0.000 0.000 0.304 247 W C 2.073 178.548 176.519 -0.072 0.000 1.212 247 W CA 1.779 59.083 57.345 -0.068 0.000 1.264 247 W CB -0.835 28.579 29.460 -0.077 0.000 1.142 247 W HN 0.203 nan 8.180 nan 0.000 0.512 248 S N 0.920 116.725 115.700 0.174 0.000 2.353 248 S HA -0.227 4.242 4.470 -0.001 0.000 0.222 248 S C 1.865 176.419 174.600 -0.076 0.000 1.035 248 S CA 1.786 60.020 58.200 0.057 0.000 1.025 248 S CB -0.656 62.559 63.200 0.026 0.000 0.902 248 S HN 0.150 nan 8.310 nan 0.000 0.440 249 L N 1.462 122.602 121.223 -0.138 0.000 1.997 249 L HA -0.121 4.219 4.340 -0.001 0.000 0.216 249 L C 2.582 179.354 176.870 -0.163 0.000 1.074 249 L CA 2.166 56.883 54.840 -0.206 0.000 0.763 249 L CB -1.570 40.221 42.059 -0.446 0.000 0.890 249 L HN 0.421 nan 8.230 nan 0.000 0.434 250 G N -1.237 107.433 108.800 -0.216 0.000 2.529 250 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 250 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 250 G C 1.656 176.416 174.900 -0.233 0.000 1.177 250 G CA 1.375 46.332 45.100 -0.238 0.000 0.773 250 G HN 0.310 nan 8.290 nan 0.000 0.573 251 V N 0.928 120.659 119.914 -0.306 0.000 2.295 251 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 251 V C 2.813 178.907 176.094 0.000 0.000 1.049 251 V CA 1.758 63.945 62.300 -0.188 0.000 1.024 251 V CB -0.401 31.354 31.823 -0.113 0.000 0.648 251 V HN 0.410 nan 8.190 nan 0.000 0.447 252 I N -0.821 119.766 120.570 0.028 0.000 2.127 252 I HA -0.350 3.820 4.170 -0.001 0.000 0.241 252 I C 2.545 178.761 176.117 0.165 0.000 1.075 252 I CA 2.136 63.517 61.300 0.135 0.000 1.334 252 I CB -0.341 37.712 38.000 0.089 0.000 1.040 252 I HN 0.291 nan 8.210 nan 0.000 0.405 253 M N -0.388 119.288 119.600 0.127 0.000 2.108 253 M HA -0.331 4.148 4.480 -0.001 0.000 0.257 253 M C 2.477 178.880 176.300 0.172 0.000 1.071 253 M CA 2.126 57.527 55.300 0.168 0.000 1.093 253 M CB -0.358 32.333 32.600 0.153 0.000 1.345 253 M HN 0.267 nan 8.290 nan 0.000 0.403 254 Y N 0.993 121.316 120.300 0.039 0.000 2.097 254 Y HA -0.252 4.297 4.550 -0.000 0.000 0.282 254 Y C 1.883 177.793 175.900 0.017 0.000 1.152 254 Y CA 2.290 60.455 58.100 0.108 0.000 1.136 254 Y CB -0.460 37.964 38.460 -0.060 0.000 0.975 254 Y HN 0.247 nan 8.280 nan 0.000 0.498 255 I N -0.220 120.468 120.570 0.197 0.000 2.423 255 I HA -0.325 3.844 4.170 -0.001 0.000 0.254 255 I C 2.235 178.213 176.117 -0.230 0.000 1.151 255 I CA 1.122 62.370 61.300 -0.087 0.000 1.421 255 I CB -0.433 37.446 38.000 -0.202 0.000 1.079 255 I HN 0.288 nan 8.210 nan 0.000 0.431 256 L N -0.005 121.187 121.223 -0.051 0.000 2.217 256 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 256 L C 2.242 179.112 176.870 -0.000 0.000 1.107 256 L CA 1.005 55.852 54.840 0.013 0.000 0.783 256 L CB -0.148 42.047 42.059 0.225 0.000 0.919 256 L HN 0.295 nan 8.230 nan 0.000 0.442 257 L N -1.258 119.860 121.223 -0.175 0.000 2.446 257 L HA -0.075 4.265 4.340 -0.001 0.000 0.219 257 L C 2.122 178.600 176.870 -0.653 0.000 1.116 257 L CA 0.387 55.000 54.840 -0.378 0.000 0.844 257 L CB -0.016 41.712 42.059 -0.550 0.000 0.970 257 L HN 0.491 nan 8.230 nan 0.000 0.457 258 C N -4.364 114.524 119.300 -0.687 0.000 3.836 258 C HA 0.670 5.129 4.460 -0.001 0.000 0.470 258 C C 1.578 176.310 174.990 -0.430 0.000 1.496 258 C CA 0.115 58.685 59.018 -0.746 0.000 2.135 258 C CB 0.664 27.707 27.740 -1.161 0.000 3.162 258 C HN 0.549 nan 8.230 nan 0.000 0.666 259 G N 0.520 109.083 108.800 -0.396 0.000 2.218 259 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.216 259 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.216 259 G C -0.283 174.534 174.900 -0.138 0.000 0.994 259 G CA 0.536 45.493 45.100 -0.237 0.000 0.637 259 G HN 1.498 nan 8.290 nan 0.000 0.505 260 Y N -1.438 118.806 120.300 -0.094 0.000 2.562 260 Y HA 0.808 5.358 4.550 -0.001 0.000 0.345 260 Y C -3.015 172.944 175.900 0.098 0.000 1.045 260 Y CA -3.251 54.806 58.100 -0.070 0.000 1.028 260 Y CB 0.664 39.059 38.460 -0.108 0.000 1.297 260 Y HN 0.041 nan 8.280 nan 0.000 0.463 261 P HA 0.183 nan 4.420 nan 0.000 0.274 261 P C -2.135 175.077 177.300 -0.146 0.000 1.237 261 P CA -1.508 61.609 63.100 0.028 0.000 0.793 261 P CB 0.744 32.491 31.700 0.078 0.000 0.977 262 P HA 0.061 nan 4.420 nan 0.000 0.231 262 P C -0.516 176.248 177.300 -0.892 0.000 1.168 262 P CA 0.999 63.304 63.100 -1.324 0.000 0.779 262 P CB 0.218 30.597 31.700 -2.202 0.000 0.844 263 F N 0.378 120.287 119.950 -0.069 0.000 2.557 263 F HA 0.455 4.982 4.527 -0.000 0.000 0.316 263 F C 0.225 176.130 175.800 0.174 0.000 1.141 263 F CA -1.115 56.888 58.000 0.005 0.000 0.922 263 F CB 1.428 40.423 39.000 -0.008 0.000 1.194 263 F HN -0.122 nan 8.300 nan 0.000 0.443 264 Y N -1.007 119.383 120.300 0.150 0.000 2.967 264 Y HA 0.772 5.322 4.550 -0.000 0.000 0.311 264 Y C -1.062 174.883 175.900 0.076 0.000 1.555 264 Y CA -1.728 56.430 58.100 0.097 0.000 1.084 264 Y CB 1.123 39.624 38.460 0.070 0.000 1.508 264 Y HN 0.311 nan 8.280 nan 0.000 0.457 265 S N 1.794 117.588 115.700 0.157 0.000 2.601 265 S HA 0.697 5.167 4.470 -0.001 0.000 0.312 265 S C -1.143 173.489 174.600 0.054 0.000 1.107 265 S CA -0.353 57.872 58.200 0.043 0.000 1.129 265 S CB 0.577 63.816 63.200 0.065 0.000 0.982 265 S HN 0.777 nan 8.310 nan 0.000 0.469 272 S N 1.278 116.981 115.700 0.004 0.000 2.439 272 S HA 0.082 4.552 4.470 -0.001 0.000 0.224 272 S C 0.222 174.817 174.600 -0.008 0.000 1.029 272 S CA 1.479 59.682 58.200 0.006 0.000 0.946 272 S CB -0.786 62.423 63.200 0.015 0.000 0.797 272 S HN 0.604 nan 8.310 nan 0.000 0.504 273 P HA 0.148 nan 4.420 nan 0.000 0.222 273 P C 1.818 179.103 177.300 -0.024 0.000 1.153 273 P CA 1.379 64.467 63.100 -0.020 0.000 0.798 273 P CB -0.769 30.922 31.700 -0.016 0.000 0.796 274 G N 0.929 109.718 108.800 -0.019 0.000 2.514 274 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 274 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 274 G C 1.648 176.534 174.900 -0.023 0.000 1.198 274 G CA 1.354 46.440 45.100 -0.023 0.000 0.780 274 G HN 0.239 nan 8.290 nan 0.000 0.565 275 M N 0.163 119.752 119.600 -0.019 0.000 2.106 275 M HA -0.098 4.382 4.480 -0.001 0.000 0.259 275 M C 2.596 178.865 176.300 -0.050 0.000 1.068 275 M CA 1.983 57.278 55.300 -0.008 0.000 1.100 275 M CB -0.171 32.439 32.600 0.015 0.000 1.351 275 M HN 0.171 nan 8.290 nan 0.000 0.404 276 K N -0.758 119.606 120.400 -0.060 0.000 2.074 276 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 276 K C 1.792 178.329 176.600 -0.106 0.000 1.048 276 K CA 2.160 58.389 56.287 -0.096 0.000 0.926 276 K CB -0.398 32.057 32.500 -0.074 0.000 0.713 276 K HN 0.458 nan 8.250 nan 0.000 0.444 277 T N 0.636 115.151 114.554 -0.065 0.000 2.643 277 T HA -0.119 4.231 4.350 -0.001 0.000 0.264 277 T C 1.785 176.460 174.700 -0.041 0.000 1.045 277 T CA 1.174 63.243 62.100 -0.051 0.000 1.155 277 T CB -0.208 68.643 68.868 -0.029 0.000 0.863 277 T HN 0.236 nan 8.240 nan 0.000 0.420 278 R N 0.516 121.014 120.500 -0.003 0.000 2.112 278 R HA -0.115 4.224 4.340 -0.001 0.000 0.242 278 R C 2.479 178.782 176.300 0.006 0.000 1.137 278 R CA 1.709 57.865 56.100 0.095 0.000 0.944 278 R CB -0.784 29.632 30.300 0.193 0.000 0.857 278 R HN 0.410 nan 8.270 nan 0.000 0.435 279 I N 0.366 120.725 120.570 -0.352 0.000 2.127 279 I HA -0.329 3.840 4.170 -0.001 0.000 0.241 279 I C 2.604 178.515 176.117 -0.345 0.000 1.075 279 I CA 1.539 62.394 61.300 -0.743 0.000 1.334 279 I CB -0.401 37.193 38.000 -0.677 0.000 1.040 279 I HN 0.208 nan 8.210 nan 0.000 0.405 280 R N 0.055 120.415 120.500 -0.233 0.000 2.096 280 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 280 R C 2.204 178.461 176.300 -0.072 0.000 1.127 280 R CA 1.238 57.237 56.100 -0.169 0.000 0.968 280 R CB -0.146 30.075 30.300 -0.132 0.000 0.861 280 R HN 0.369 nan 8.270 nan 0.000 0.440 281 M N -0.979 118.611 119.600 -0.017 0.000 2.447 281 M HA 0.092 4.572 4.480 -0.001 0.000 0.264 281 M C 0.940 177.311 176.300 0.118 0.000 1.095 281 M CA 0.892 56.215 55.300 0.038 0.000 1.125 281 M CB -0.012 32.610 32.600 0.037 0.000 1.389 281 M HN 0.387 nan 8.290 nan 0.000 0.459 282 G N 2.412 111.351 108.800 0.232 0.000 2.289 282 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.280 282 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.280 282 G C -0.130 175.033 174.900 0.438 0.000 1.089 282 G CA 0.100 45.475 45.100 0.459 0.000 0.939 282 G HN 0.556 nan 8.290 nan 0.000 0.499 283 Q N -0.188 119.902 119.800 0.482 0.000 2.425 283 Q HA 0.644 4.984 4.340 -0.001 0.000 0.254 283 Q C -0.424 175.675 176.000 0.165 0.000 1.032 283 Q CA -1.154 54.762 55.803 0.188 0.000 0.798 283 Q CB 0.614 29.433 28.738 0.134 0.000 1.210 283 Q HN 0.915 nan 8.270 nan 0.000 0.491 284 Y N 0.880 121.053 120.300 -0.212 0.000 2.604 284 Y HA 0.486 5.036 4.550 -0.001 0.000 0.331 284 Y C -1.390 174.232 175.900 -0.463 0.000 1.158 284 Y CA -1.171 56.650 58.100 -0.465 0.000 1.056 284 Y CB 0.831 38.737 38.460 -0.923 0.000 1.330 284 Y HN 0.444 nan 8.280 nan 0.000 0.457 285 E N 1.383 121.315 120.200 -0.447 0.000 2.449 285 E HA 0.577 4.927 4.350 -0.001 0.000 0.254 285 E C -1.741 174.415 176.600 -0.741 0.000 0.907 285 E CA -1.195 54.881 56.400 -0.541 0.000 0.840 285 E CB 2.259 31.814 29.700 -0.242 0.000 1.459 285 E HN 0.524 nan 8.360 nan 0.000 0.407 286 F N 0.765 120.483 119.950 -0.388 0.000 2.449 286 F HA 0.330 4.857 4.527 -0.001 0.000 0.344 286 F C -2.259 173.349 175.800 -0.322 0.000 1.180 286 F CA -2.016 55.475 58.000 -0.847 0.000 1.209 286 F CB 1.056 39.505 39.000 -0.919 0.000 1.440 286 F HN 0.046 nan 8.300 nan 0.000 0.526 287 P HA -0.035 nan 4.420 nan 0.000 0.266 287 P C -0.320 177.179 177.300 0.331 0.000 1.193 287 P CA 0.141 63.388 63.100 0.245 0.000 0.770 287 P CB 0.590 32.482 31.700 0.320 0.000 0.836 288 N N 3.495 122.306 118.700 0.185 0.000 2.530 288 N HA 0.146 4.885 4.740 -0.001 0.000 0.277 288 N C -1.404 174.155 175.510 0.083 0.000 1.168 288 N CA -1.091 52.039 53.050 0.134 0.000 0.979 288 N CB 0.487 39.025 38.487 0.086 0.000 1.141 288 N HN 0.370 nan 8.380 nan 0.000 0.459 289 P HA 0.137 nan 4.420 nan 0.000 0.245 289 P C 0.359 177.530 177.300 -0.215 0.000 1.199 289 P CA 0.570 63.636 63.100 -0.056 0.000 0.807 289 P CB 0.625 32.285 31.700 -0.066 0.000 1.002 290 E N -0.122 119.880 120.200 -0.330 0.000 2.118 290 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 290 E C 1.270 177.588 176.600 -0.470 0.000 0.992 290 E CA 1.493 57.528 56.400 -0.609 0.000 0.804 290 E CB -0.801 28.680 29.700 -0.366 0.000 0.741 290 E HN 0.425 nan 8.360 nan 0.000 0.458 291 W N 0.177 121.431 121.300 -0.077 0.000 3.003 291 W HA 0.212 4.872 4.660 -0.000 0.000 0.257 291 W C 2.194 178.691 176.519 -0.036 0.000 1.308 291 W CA 0.224 57.541 57.345 -0.046 0.000 1.529 291 W CB -0.281 29.186 29.460 0.011 0.000 1.115 291 W HN -0.104 nan 8.180 nan 0.000 0.659 292 S N 0.909 116.690 115.700 0.135 0.000 2.444 292 S HA -0.303 4.166 4.470 -0.001 0.000 0.274 292 S C 1.486 176.126 174.600 0.067 0.000 1.130 292 S CA 2.190 60.443 58.200 0.089 0.000 1.243 292 S CB -0.383 62.861 63.200 0.072 0.000 1.166 292 S HN 0.331 nan 8.310 nan 0.000 0.439 293 E N 0.315 120.544 120.200 0.049 0.000 2.489 293 E HA 0.140 4.489 4.350 -0.001 0.000 0.193 293 E C -0.161 176.447 176.600 0.013 0.000 1.057 293 E CA 0.023 56.439 56.400 0.028 0.000 0.866 293 E CB 0.087 29.801 29.700 0.023 0.000 0.916 293 E HN 0.271 nan 8.360 nan 0.000 0.500 294 V N 3.013 122.940 119.914 0.021 0.000 2.432 294 V HA 0.024 4.144 4.120 -0.001 0.000 0.271 294 V C 0.536 176.617 176.094 -0.022 0.000 1.046 294 V CA -0.518 61.783 62.300 0.002 0.000 0.945 294 V CB 1.148 32.993 31.823 0.035 0.000 0.992 294 V HN 0.145 nan 8.190 nan 0.000 0.471 295 S N 3.108 118.787 115.700 -0.035 0.000 2.550 295 S HA -0.058 4.412 4.470 -0.001 0.000 0.285 295 S C 1.128 175.663 174.600 -0.107 0.000 1.326 295 S CA 0.012 58.181 58.200 -0.051 0.000 1.037 295 S CB 0.649 63.832 63.200 -0.028 0.000 0.838 295 S HN 0.861 nan 8.310 nan 0.000 0.519 296 E N 1.720 121.865 120.200 -0.092 0.000 2.058 296 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 296 E C 2.028 178.554 176.600 -0.124 0.000 0.997 296 E CA 2.044 58.371 56.400 -0.122 0.000 0.801 296 E CB -0.450 29.201 29.700 -0.081 0.000 0.746 296 E HN 0.924 nan 8.360 nan 0.000 0.450 297 E N -0.364 119.792 120.200 -0.073 0.000 2.160 297 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 297 E C 1.978 178.493 176.600 -0.142 0.000 0.991 297 E CA 1.543 57.922 56.400 -0.035 0.000 0.810 297 E CB -0.285 29.446 29.700 0.051 0.000 0.742 297 E HN 0.193 nan 8.360 nan 0.000 0.466 298 V N 1.218 120.971 119.914 -0.269 0.000 2.427 298 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 298 V C 2.286 178.150 176.094 -0.383 0.000 1.051 298 V CA 2.049 64.043 62.300 -0.509 0.000 1.048 298 V CB -0.380 31.102 31.823 -0.569 0.000 0.666 298 V HN 0.280 nan 8.190 nan 0.000 0.456 299 K N -1.048 119.152 120.400 -0.334 0.000 2.103 299 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 299 K C 2.105 178.570 176.600 -0.224 0.000 1.052 299 K CA 1.270 57.285 56.287 -0.454 0.000 0.945 299 K CB -0.216 31.814 32.500 -0.783 0.000 0.722 299 K HN 0.258 nan 8.250 nan 0.000 0.443 300 M N 1.306 120.811 119.600 -0.158 0.000 2.132 300 M HA -0.101 4.378 4.480 -0.001 0.000 0.263 300 M C 1.918 178.209 176.300 -0.016 0.000 1.065 300 M CA 1.141 56.413 55.300 -0.048 0.000 1.122 300 M CB -0.411 32.182 32.600 -0.012 0.000 1.365 300 M HN 0.088 nan 8.290 nan 0.000 0.411 301 L N 0.308 121.475 121.223 -0.093 0.000 2.012 301 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 301 L C 2.127 178.983 176.870 -0.024 0.000 1.073 301 L CA 1.968 56.740 54.840 -0.114 0.000 0.748 301 L CB -0.994 40.799 42.059 -0.444 0.000 0.891 301 L HN 0.417 nan 8.230 nan 0.000 0.431 302 I N -0.731 119.817 120.570 -0.037 0.000 2.163 302 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 302 I C 2.690 178.859 176.117 0.086 0.000 1.085 302 I CA 1.454 62.781 61.300 0.045 0.000 1.347 302 I CB -0.591 37.503 38.000 0.156 0.000 1.044 302 I HN 0.327 nan 8.210 nan 0.000 0.408 303 R N 0.969 121.557 120.500 0.147 0.000 2.105 303 R HA -0.172 4.168 4.340 -0.001 0.000 0.239 303 R C 1.948 178.323 176.300 0.126 0.000 1.135 303 R CA 1.925 58.142 56.100 0.195 0.000 0.967 303 R CB -0.428 29.981 30.300 0.181 0.000 0.861 303 R HN 0.511 nan 8.270 nan 0.000 0.442 304 N N 0.250 119.008 118.700 0.096 0.000 2.331 304 N HA -0.075 4.665 4.740 -0.001 0.000 0.180 304 N C 1.542 177.102 175.510 0.083 0.000 1.019 304 N CA 0.607 53.716 53.050 0.098 0.000 0.881 304 N CB 0.039 38.592 38.487 0.109 0.000 0.972 304 N HN 0.137 nan 8.380 nan 0.000 0.435 305 L N 0.074 121.322 121.223 0.042 0.000 2.217 305 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 305 L C 0.879 177.695 176.870 -0.089 0.000 1.107 305 L CA 0.717 55.545 54.840 -0.020 0.000 0.783 305 L CB -0.032 41.981 42.059 -0.077 0.000 0.919 305 L HN 0.213 nan 8.230 nan 0.000 0.442 306 L N 0.135 121.274 121.223 -0.140 0.000 2.978 306 L HA 0.151 4.490 4.340 -0.001 0.000 0.239 306 L C 0.144 177.111 176.870 0.162 0.000 1.293 306 L CA -0.252 54.377 54.840 -0.351 0.000 1.085 306 L CB -0.140 41.519 42.059 -0.667 0.000 1.432 306 L HN 0.020 nan 8.230 nan 0.000 0.512 307 K N 0.873 121.431 120.400 0.264 0.000 2.416 307 K HA 0.051 4.371 4.320 -0.001 0.000 0.283 307 K C 1.512 178.317 176.600 0.342 0.000 1.037 307 K CA 0.134 56.585 56.287 0.272 0.000 0.995 307 K CB 1.441 34.040 32.500 0.165 0.000 0.938 307 K HN 0.233 nan 8.250 nan 0.000 0.475 308 T N -0.818 113.888 114.554 0.254 0.000 2.778 308 T HA -0.210 4.139 4.350 -0.001 0.000 0.269 308 T C 0.716 175.385 174.700 -0.052 0.000 1.050 308 T CA 1.075 63.229 62.100 0.091 0.000 1.137 308 T CB 0.045 68.938 68.868 0.041 0.000 0.860 308 T HN 0.466 nan 8.240 nan 0.000 0.468 309 E N 2.296 122.489 120.200 -0.012 0.000 2.149 309 E HA 0.341 4.691 4.350 -0.001 0.000 0.255 309 E C -1.865 174.680 176.600 -0.092 0.000 0.888 309 E CA -3.233 53.122 56.400 -0.074 0.000 0.742 309 E CB 1.531 31.220 29.700 -0.018 0.000 1.164 309 E HN 0.001 nan 8.360 nan 0.000 0.422 310 P HA -0.286 nan 4.420 nan 0.000 0.218 310 P C 1.103 178.367 177.300 -0.060 0.000 1.165 310 P CA 2.462 65.413 63.100 -0.250 0.000 0.922 310 P CB -0.363 30.882 31.700 -0.759 0.000 0.794 311 T N -3.669 110.884 114.554 -0.001 0.000 2.918 311 T HA -0.166 4.184 4.350 -0.001 0.000 0.271 311 T C 1.619 176.357 174.700 0.063 0.000 1.104 311 T CA 1.119 63.268 62.100 0.081 0.000 1.114 311 T CB -0.607 68.330 68.868 0.115 0.000 0.855 311 T HN 0.055 nan 8.240 nan 0.000 0.518 312 Q N 0.322 120.152 119.800 0.050 0.000 2.376 312 Q HA 0.339 4.679 4.340 -0.001 0.000 0.206 312 Q C 0.988 177.034 176.000 0.077 0.000 0.921 312 Q CA 0.167 56.007 55.803 0.062 0.000 0.911 312 Q CB -0.109 28.664 28.738 0.058 0.000 1.032 312 Q HN 0.572 nan 8.270 nan 0.000 0.510 313 R N 1.250 121.799 120.500 0.082 0.000 2.638 313 R HA 0.007 4.347 4.340 -0.001 0.000 0.268 313 R C 0.743 177.103 176.300 0.100 0.000 1.006 313 R CA 0.002 56.163 56.100 0.101 0.000 1.088 313 R CB 0.268 30.634 30.300 0.110 0.000 0.950 313 R HN 0.252 nan 8.270 nan 0.000 0.419 314 M N 1.262 120.929 119.600 0.112 0.000 2.232 314 M HA 0.126 4.606 4.480 -0.001 0.000 0.321 314 M C -0.013 176.366 176.300 0.131 0.000 1.101 314 M CA 0.143 55.521 55.300 0.129 0.000 1.181 314 M CB 0.924 33.624 32.600 0.166 0.000 1.432 314 M HN 0.611 nan 8.290 nan 0.000 0.457 315 T N 0.040 114.680 114.554 0.144 0.000 2.902 315 T HA 0.402 4.752 4.350 -0.001 0.000 0.280 315 T C 1.104 175.919 174.700 0.191 0.000 0.992 315 T CA -0.974 61.219 62.100 0.155 0.000 1.015 315 T CB 0.744 69.694 68.868 0.135 0.000 1.044 315 T HN 0.618 nan 8.240 nan 0.000 0.520 316 I N 0.781 121.471 120.570 0.200 0.000 2.208 316 I HA -0.086 4.084 4.170 -0.001 0.000 0.245 316 I C 2.557 178.816 176.117 0.237 0.000 1.097 316 I CA 1.212 62.631 61.300 0.200 0.000 1.363 316 I CB -2.500 35.567 38.000 0.112 0.000 1.051 316 I HN 0.746 nan 8.210 nan 0.000 0.413 317 T N 0.407 115.069 114.554 0.180 0.000 2.821 317 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 317 T C 1.783 176.577 174.700 0.156 0.000 1.046 317 T CA 1.342 63.531 62.100 0.148 0.000 1.139 317 T CB -0.253 68.683 68.868 0.112 0.000 0.871 317 T HN 0.448 nan 8.240 nan 0.000 0.454 318 E N 0.323 120.626 120.200 0.172 0.000 2.051 318 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 318 E C 1.827 178.569 176.600 0.236 0.000 0.991 318 E CA 0.976 57.481 56.400 0.174 0.000 0.799 318 E CB -0.279 29.519 29.700 0.164 0.000 0.748 318 E HN 0.428 nan 8.360 nan 0.000 0.449 319 F N 1.246 121.266 119.950 0.117 0.000 2.065 319 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 319 F C 2.169 178.054 175.800 0.141 0.000 1.112 319 F CA 1.469 59.544 58.000 0.125 0.000 1.212 319 F CB -0.079 38.973 39.000 0.087 0.000 0.975 319 F HN -0.015 nan 8.300 nan 0.000 0.476 320 M N -0.090 119.617 119.600 0.178 0.000 2.446 320 M HA -0.163 4.317 4.480 -0.001 0.000 0.263 320 M C 0.998 177.309 176.300 0.019 0.000 1.066 320 M CA 1.301 56.631 55.300 0.050 0.000 1.087 320 M CB -1.553 31.122 32.600 0.126 0.000 1.406 320 M HN 0.268 nan 8.290 nan 0.000 0.459 321 N N -0.965 117.767 118.700 0.053 0.000 2.280 321 N HA -0.024 4.716 4.740 -0.001 0.000 0.192 321 N C 0.313 175.843 175.510 0.034 0.000 1.109 321 N CA -0.034 53.039 53.050 0.037 0.000 0.855 321 N CB 0.137 38.648 38.487 0.040 0.000 0.974 321 N HN 0.232 nan 8.380 nan 0.000 0.482 322 H N 2.098 121.133 119.070 -0.057 0.000 2.803 322 H HA 0.055 4.611 4.556 -0.001 0.000 0.330 322 H C -1.477 173.848 175.328 -0.004 0.000 1.057 322 H CA -1.498 54.531 56.048 -0.032 0.000 1.458 322 H CB 1.274 30.996 29.762 -0.067 0.000 1.470 322 H HN 0.072 nan 8.280 nan 0.000 0.560 323 P HA -0.219 nan 4.420 nan 0.000 0.217 323 P C 1.592 179.020 177.300 0.214 0.000 1.151 323 P CA 1.273 64.415 63.100 0.072 0.000 0.849 323 P CB -0.151 31.549 31.700 -0.000 0.000 0.787 324 W N 0.340 121.790 121.300 0.251 0.000 2.363 324 W HA -0.142 4.517 4.660 -0.001 0.000 0.296 324 W C 2.049 178.537 176.519 -0.052 0.000 1.212 324 W CA 1.213 58.599 57.345 0.069 0.000 1.260 324 W CB -0.367 29.085 29.460 -0.014 0.000 1.131 324 W HN -0.211 nan 8.180 nan 0.000 0.530 325 I N -0.615 120.002 120.570 0.079 0.000 2.429 325 I HA -0.222 3.947 4.170 -0.001 0.000 0.247 325 I C 2.335 178.380 176.117 -0.120 0.000 1.099 325 I CA 1.051 62.266 61.300 -0.142 0.000 1.422 325 I CB -1.411 36.430 38.000 -0.265 0.000 1.112 325 I HN -0.001 nan 8.210 nan 0.000 0.430 326 M N 0.639 120.209 119.600 -0.050 0.000 2.115 326 M HA -0.225 4.255 4.480 -0.001 0.000 0.258 326 M C 1.011 177.271 176.300 -0.066 0.000 1.071 326 M CA 1.754 57.029 55.300 -0.042 0.000 1.100 326 M CB -0.959 31.631 32.600 -0.015 0.000 1.292 326 M HN 0.277 nan 8.290 nan 0.000 0.415 327 Q N 0.524 120.285 119.800 -0.066 0.000 2.938 327 Q HA 0.096 4.435 4.340 -0.001 0.000 0.343 327 Q C 1.253 177.157 176.000 -0.160 0.000 1.185 327 Q CA -0.069 55.683 55.803 -0.085 0.000 0.939 327 Q CB -0.284 28.422 28.738 -0.053 0.000 1.480 327 Q HN 0.424 nan 8.270 nan 0.000 0.442 328 S N -0.502 115.076 115.700 -0.204 0.000 2.382 328 S HA -0.231 4.239 4.470 -0.001 0.000 0.228 328 S C 2.139 176.592 174.600 -0.244 0.000 1.027 328 S CA 1.645 59.658 58.200 -0.311 0.000 0.991 328 S CB -0.736 62.285 63.200 -0.298 0.000 0.823 328 S HN 0.661 nan 8.310 nan 0.000 0.469 329 T N 1.032 115.491 114.554 -0.159 0.000 2.929 329 T HA -0.051 4.299 4.350 -0.001 0.000 0.271 329 T C 1.223 175.855 174.700 -0.114 0.000 1.085 329 T CA 1.120 63.147 62.100 -0.122 0.000 1.125 329 T CB -0.532 68.286 68.868 -0.084 0.000 0.874 329 T HN 0.733 nan 8.240 nan 0.000 0.494 330 K N 1.531 121.862 120.400 -0.115 0.000 2.896 330 K HA 0.451 4.770 4.320 -0.001 0.000 0.210 330 K C 0.123 176.665 176.600 -0.097 0.000 1.116 330 K CA -0.595 55.639 56.287 -0.089 0.000 1.050 330 K CB 0.513 32.977 32.500 -0.061 0.000 0.812 330 K HN 0.352 nan 8.250 nan 0.000 0.462 331 V N 0.104 119.926 119.914 -0.154 0.000 2.732 331 V HA 0.403 4.523 4.120 -0.001 0.000 0.297 331 V C -2.425 173.609 176.094 -0.099 0.000 1.060 331 V CA -1.813 60.402 62.300 -0.141 0.000 1.038 331 V CB 0.710 32.348 31.823 -0.308 0.000 1.003 331 V HN 0.150 nan 8.190 nan 0.000 0.481 332 P HA 0.077 nan 4.420 nan 0.000 0.269 332 P C -0.776 176.484 177.300 -0.068 0.000 1.211 332 P CA 0.198 63.274 63.100 -0.040 0.000 0.781 332 P CB 0.195 31.891 31.700 -0.007 0.000 0.877 333 Q N -0.085 119.671 119.800 -0.073 0.000 2.936 333 Q HA 0.176 4.515 4.340 -0.001 0.000 0.383 333 Q C -0.315 175.635 176.000 -0.084 0.000 1.167 333 Q CA -0.238 55.506 55.803 -0.098 0.000 1.038 333 Q CB -0.584 28.094 28.738 -0.100 0.000 1.409 333 Q HN 0.333 nan 8.270 nan 0.000 0.448 334 T N 2.882 117.397 114.554 -0.065 0.000 2.817 334 T HA 0.126 4.476 4.350 -0.001 0.000 0.295 334 T C -2.230 172.428 174.700 -0.070 0.000 0.958 334 T CA -0.997 61.073 62.100 -0.050 0.000 1.157 334 T CB 0.178 69.031 68.868 -0.025 0.000 0.898 334 T HN 0.188 nan 8.240 nan 0.000 0.536 335 P HA 0.165 nan 4.420 nan 0.000 0.265 335 P C -0.563 176.701 177.300 -0.059 0.000 1.187 335 P CA 0.067 63.124 63.100 -0.071 0.000 0.766 335 P CB 0.437 32.090 31.700 -0.079 0.000 0.820 336 L N 2.712 123.918 121.223 -0.028 0.000 2.323 336 L HA 0.358 4.697 4.340 -0.001 0.000 0.265 336 L C 1.596 178.459 176.870 -0.011 0.000 1.012 336 L CA -0.820 54.035 54.840 0.024 0.000 0.820 336 L CB 1.423 43.537 42.059 0.093 0.000 1.334 336 L HN 0.530 nan 8.230 nan 0.000 0.427 337 H N 0.018 119.051 119.070 -0.062 0.000 2.563 337 H HA -0.053 4.502 4.556 -0.001 0.000 0.272 337 H C 1.132 176.420 175.328 -0.066 0.000 1.005 337 H CA 0.806 56.823 56.048 -0.051 0.000 1.171 337 H CB 0.154 29.882 29.762 -0.056 0.000 1.351 337 H HN 0.729 nan 8.280 nan 0.000 0.602 338 T N 0.114 114.679 114.554 0.018 0.000 2.622 338 T HA -0.226 4.124 4.350 -0.001 0.000 0.266 338 T C 2.325 176.913 174.700 -0.185 0.000 1.047 338 T CA 1.682 63.700 62.100 -0.137 0.000 1.159 338 T CB -0.311 68.409 68.868 -0.247 0.000 0.863 338 T HN 0.305 nan 8.240 nan 0.000 0.422 339 S N 0.720 116.316 115.700 -0.173 0.000 2.351 339 S HA -0.160 4.310 4.470 -0.001 0.000 0.220 339 S C 2.195 176.750 174.600 -0.074 0.000 1.035 339 S CA 1.169 59.280 58.200 -0.147 0.000 1.031 339 S CB -0.326 62.823 63.200 -0.084 0.000 0.928 339 S HN 0.353 nan 8.310 nan 0.000 0.433 340 R N -0.073 120.406 120.500 -0.035 0.000 2.179 340 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 340 R C 2.218 178.514 176.300 -0.006 0.000 1.119 340 R CA 2.289 58.382 56.100 -0.011 0.000 0.915 340 R CB -1.119 29.188 30.300 0.011 0.000 0.870 340 R HN 0.397 nan 8.270 nan 0.000 0.432 341 V N 0.867 120.786 119.914 0.008 0.000 2.515 341 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 341 V C 2.166 178.242 176.094 -0.029 0.000 1.058 341 V CA 1.149 63.459 62.300 0.016 0.000 1.064 341 V CB -0.356 31.517 31.823 0.082 0.000 0.675 341 V HN 0.252 nan 8.190 nan 0.000 0.461 342 L N -0.174 121.002 121.223 -0.079 0.000 2.156 342 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 342 L C 2.272 179.103 176.870 -0.065 0.000 1.095 342 L CA 1.773 56.544 54.840 -0.115 0.000 0.770 342 L CB -0.838 41.105 42.059 -0.192 0.000 0.914 342 L HN 0.219 nan 8.230 nan 0.000 0.439 343 K N 0.084 120.459 120.400 -0.043 0.000 2.031 343 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 343 K C 1.886 178.489 176.600 0.005 0.000 1.049 343 K CA 1.143 57.424 56.287 -0.011 0.000 0.939 343 K CB -0.202 32.293 32.500 -0.007 0.000 0.717 343 K HN 0.053 nan 8.250 nan 0.000 0.438 344 E N 0.789 120.990 120.200 0.000 0.000 2.510 344 E HA -0.067 4.283 4.350 -0.001 0.000 0.202 344 E C -0.755 175.848 176.600 0.006 0.000 1.072 344 E CA 0.666 57.070 56.400 0.007 0.000 0.883 344 E CB -0.133 29.570 29.700 0.004 0.000 0.818 344 E HN 0.297 nan 8.360 nan 0.000 0.548 345 D N -0.840 119.558 120.400 -0.003 0.000 2.362 345 D HA 0.348 4.988 4.640 -0.001 0.000 0.247 345 D C -0.394 175.918 176.300 0.020 0.000 1.050 345 D CA -0.454 53.545 54.000 -0.002 0.000 0.839 345 D CB 1.474 42.250 40.800 -0.039 0.000 1.283 345 D HN -0.240 nan 8.370 nan 0.000 0.477 346 K N 0.982 121.427 120.400 0.075 0.000 3.394 346 K HA 0.148 4.468 4.320 -0.001 0.000 0.175 346 K C 0.163 176.896 176.600 0.221 0.000 1.047 346 K CA -0.076 56.285 56.287 0.124 0.000 0.814 346 K CB 0.750 33.478 32.500 0.380 0.000 0.803 346 K HN 0.275 nan 8.250 nan 0.000 0.522 347 E N 0.429 120.679 120.200 0.084 0.000 2.216 347 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 347 E C 0.356 176.986 176.600 0.050 0.000 0.988 347 E CA 0.495 56.947 56.400 0.087 0.000 0.834 347 E CB 0.152 29.869 29.700 0.029 0.000 0.772 347 E HN 0.236 nan 8.360 nan 0.000 0.479 348 R N 0.335 120.788 120.500 -0.078 0.000 3.425 348 R HA -0.078 4.262 4.340 -0.001 0.000 0.213 348 R C 0.167 176.242 176.300 -0.375 0.000 1.890 348 R CA 0.435 56.422 56.100 -0.189 0.000 1.589 348 R CB -0.575 29.583 30.300 -0.238 0.000 1.095 348 R HN 0.349 nan 8.270 nan 0.000 0.547 349 W N -0.522 120.800 121.300 0.036 0.000 2.873 349 W HA 0.102 4.762 4.660 -0.001 0.000 0.282 349 W C 2.334 178.872 176.519 0.033 0.000 1.118 349 W CA 0.504 57.870 57.345 0.034 0.000 1.480 349 W CB 0.146 29.623 29.460 0.028 0.000 0.954 349 W HN 0.329 nan 8.180 nan 0.000 0.591 350 E N 1.589 121.916 120.200 0.212 0.000 2.065 350 E HA -0.297 4.053 4.350 -0.001 0.000 0.201 350 E C 1.419 178.083 176.600 0.107 0.000 1.016 350 E CA 2.948 59.429 56.400 0.135 0.000 0.818 350 E CB -1.653 28.105 29.700 0.098 0.000 0.749 350 E HN 0.449 nan 8.360 nan 0.000 0.453 351 D N -0.060 120.383 120.400 0.072 0.000 2.204 351 D HA -0.170 4.470 4.640 -0.001 0.000 0.189 351 D C 2.280 178.623 176.300 0.071 0.000 1.006 351 D CA 2.818 56.847 54.000 0.048 0.000 0.855 351 D CB -1.001 39.800 40.800 0.000 0.000 0.946 351 D HN 0.379 nan 8.370 nan 0.000 0.448 352 V N 0.313 120.292 119.914 0.107 0.000 2.427 352 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 352 V C 2.565 178.748 176.094 0.148 0.000 1.051 352 V CA 2.044 64.435 62.300 0.152 0.000 1.048 352 V CB -0.381 31.599 31.823 0.262 0.000 0.666 352 V HN 0.450 nan 8.190 nan 0.000 0.456 353 K N -0.151 120.344 120.400 0.158 0.000 1.973 353 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 353 K C 2.220 178.873 176.600 0.087 0.000 1.047 353 K CA 1.875 58.231 56.287 0.115 0.000 0.937 353 K CB -0.248 32.320 32.500 0.113 0.000 0.721 353 K HN 0.313 nan 8.250 nan 0.000 0.440 354 E N 1.350 121.599 120.200 0.082 0.000 2.147 354 E HA -0.176 4.173 4.350 -0.001 0.000 0.199 354 E C -0.252 176.384 176.600 0.059 0.000 1.005 354 E CA 1.274 57.713 56.400 0.065 0.000 0.810 354 E CB 0.024 29.761 29.700 0.061 0.000 0.736 354 E HN 0.230 nan 8.360 nan 0.000 0.460 355 E N 0.445 120.683 120.200 0.064 0.000 1.944 355 E HA 0.140 4.489 4.350 -0.001 0.000 0.272 355 E C -0.250 176.389 176.600 0.065 0.000 1.195 355 E CA -0.092 56.346 56.400 0.063 0.000 0.926 355 E CB 0.502 30.240 29.700 0.064 0.000 1.051 355 E HN 0.196 nan 8.360 nan 0.000 0.404 356 M N 0.000 119.636 119.600 0.059 0.000 2.572 356 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 356 M CA 0.000 55.332 55.300 0.053 0.000 0.988 356 M CB 0.000 32.628 32.600 0.046 0.000 1.302 356 M HN 0.000 nan 8.290 nan 0.000 0.411