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 2qnj_1_A DATA FIRST_RESID 43 DATA SEQUENCE GAMGSXEQPH IGNYRLLKTI GKGNFAKVKL ARHILTGREV AIKIIDKTQL DATA SEQUENCE NPTSLQKLFR EVRIMKILNH PNIVKLFEVI ETEKTLYLIM EYASGGEVFD DATA SEQUENCE YLVAHGRMKE KEARSKFRQI VSAVQYCHQK RIVHRDLKAE NLLLDADMNI DATA SEQUENCE KIADFGFSNE FTXXXXXDTF CGSPPYAAPE LFQGKKYDGP EVDVWSLGVI DATA SEQUENCE LYTLVSGSLP FDGQNLKELR ERVLRGKYRI PFYMSTDCEN LLKRFLVLNP DATA SEQUENCE IKRGTLEQIM KDRWINAGHE EDELKPFVEP ELDISDQKRI DIMVGMGYSQ DATA SEQUENCE EEIQESLSKM KYDEITATYL LLGR 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 43 G C 0.000 174.989 174.900 0.148 0.000 0.946 43 G CA 0.000 45.159 45.100 0.098 0.000 0.502 44 A N -0.417 122.455 122.820 0.088 0.000 2.252 44 A HA 0.704 5.022 4.320 -0.003 0.000 0.305 44 A C 0.902 178.526 177.584 0.067 0.000 1.097 44 A CA -0.453 51.639 52.037 0.093 0.000 0.849 44 A CB 0.710 19.743 19.000 0.055 0.000 1.142 44 A HN 0.583 nan 8.150 nan 0.000 0.499 45 M N 0.213 119.856 119.600 0.071 0.000 2.367 45 M HA 0.257 4.735 4.480 -0.003 0.000 0.256 45 M C 0.821 177.134 176.300 0.022 0.000 1.091 45 M CA 1.018 56.339 55.300 0.035 0.000 1.049 45 M CB -0.643 31.987 32.600 0.049 0.000 1.406 45 M HN 1.531 nan 8.290 nan 0.000 0.498 46 G N 1.772 110.588 108.800 0.027 0.000 3.355 46 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.686 46 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.686 46 G C -0.051 174.862 174.900 0.021 0.000 1.097 46 G CA -0.165 44.947 45.100 0.019 0.000 0.881 46 G HN 0.455 nan 8.290 nan 0.000 0.550 50 Q N 1.512 121.332 119.800 0.035 0.000 2.314 50 Q HA 0.437 4.775 4.340 -0.003 0.000 0.258 50 Q C -1.956 174.083 176.000 0.066 0.000 0.954 50 Q CA -1.572 54.259 55.803 0.046 0.000 0.890 50 Q CB 1.323 30.088 28.738 0.044 0.000 1.210 50 Q HN 0.561 nan 8.270 nan 0.000 0.410 51 P HA 0.101 nan 4.420 nan 0.000 0.274 51 P C -0.880 176.495 177.300 0.125 0.000 1.256 51 P CA -0.084 63.067 63.100 0.085 0.000 0.795 51 P CB 0.639 32.368 31.700 0.048 0.000 1.038 52 H N -0.979 118.107 119.070 0.026 0.000 2.771 52 H HA 0.800 5.354 4.556 -0.004 0.000 0.367 52 H C -1.453 173.882 175.328 0.011 0.000 1.172 52 H CA -1.105 54.958 56.048 0.025 0.000 1.186 52 H CB 1.483 31.248 29.762 0.005 0.000 1.790 52 H HN 0.282 nan 8.280 nan 0.000 0.556 53 I N 2.230 122.717 120.570 -0.138 0.000 2.586 53 I HA 0.517 4.685 4.170 -0.003 0.000 0.288 53 I C 0.771 176.903 176.117 0.026 0.000 1.147 53 I CA 1.016 62.150 61.300 -0.278 0.000 1.047 53 I CB 1.196 38.939 38.000 -0.428 0.000 1.244 53 I HN 1.223 nan 8.210 nan 0.000 0.429 54 G N 6.631 115.460 108.800 0.047 0.000 2.614 54 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.303 54 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.303 54 G C 0.475 175.472 174.900 0.162 0.000 1.270 54 G CA 0.588 45.779 45.100 0.151 0.000 0.988 54 G HN 0.720 nan 8.290 nan 0.000 0.551 55 N N 0.934 119.606 118.700 -0.046 0.000 2.413 55 N HA 0.208 4.946 4.740 -0.003 0.000 0.207 55 N C -0.577 174.639 175.510 -0.490 0.000 1.206 55 N CA 0.597 53.454 53.050 -0.323 0.000 0.832 55 N CB -0.089 38.147 38.487 -0.417 0.000 1.037 55 N HN 0.454 nan 8.380 nan 0.000 0.467 56 Y N -0.324 120.044 120.300 0.112 0.000 2.391 56 Y HA 0.420 4.968 4.550 -0.004 0.000 0.341 56 Y C 0.370 176.324 175.900 0.089 0.000 0.965 56 Y CA -1.189 56.971 58.100 0.102 0.000 1.067 56 Y CB 1.533 40.057 38.460 0.107 0.000 1.199 56 Y HN -0.237 nan 8.280 nan 0.000 0.450 57 R N 2.463 123.087 120.500 0.207 0.000 2.407 57 R HA 0.617 4.955 4.340 -0.003 0.000 0.303 57 R C -1.769 174.609 176.300 0.129 0.000 0.981 57 R CA -0.400 55.788 56.100 0.147 0.000 0.905 57 R CB 0.635 30.983 30.300 0.081 0.000 1.099 57 R HN 0.771 nan 8.270 nan 0.000 0.459 58 L N 6.433 127.719 121.223 0.105 0.000 2.255 58 L HA 0.341 4.679 4.340 -0.003 0.000 0.289 58 L C -0.036 176.865 176.870 0.052 0.000 1.046 58 L CA -0.367 54.521 54.840 0.080 0.000 0.816 58 L CB 0.768 42.876 42.059 0.081 0.000 1.197 58 L HN 0.525 nan 8.230 nan 0.000 0.427 59 L N 2.650 123.892 121.223 0.031 0.000 3.011 59 L HA 0.389 4.727 4.340 -0.003 0.000 0.185 59 L C 0.758 177.633 176.870 0.009 0.000 1.457 59 L CA -1.088 53.759 54.840 0.013 0.000 1.482 59 L CB 0.083 42.137 42.059 -0.009 0.000 2.432 59 L HN 0.537 nan 8.230 nan 0.000 0.546 60 K N -0.078 120.322 120.400 0.000 0.000 2.455 60 K HA 0.047 4.365 4.320 -0.003 0.000 0.269 60 K C -0.650 175.955 176.600 0.008 0.000 0.972 60 K CA -0.104 56.188 56.287 0.008 0.000 0.938 60 K CB -0.256 32.251 32.500 0.012 0.000 0.931 60 K HN 0.343 nan 8.250 nan 0.000 0.507 61 T N 2.206 116.771 114.554 0.019 0.000 2.794 61 T HA 0.199 4.547 4.350 -0.003 0.000 0.296 61 T C 1.129 175.847 174.700 0.031 0.000 0.949 61 T CA -0.675 61.440 62.100 0.024 0.000 1.101 61 T CB 0.329 69.212 68.868 0.024 0.000 0.905 61 T HN 0.693 nan 8.240 nan 0.000 0.516 62 I N -0.010 120.584 120.570 0.040 0.000 4.035 62 I HA 0.507 4.675 4.170 -0.003 0.000 0.321 62 I C 0.771 176.927 176.117 0.064 0.000 1.289 62 I CA -0.282 61.056 61.300 0.064 0.000 1.236 62 I CB 0.458 38.517 38.000 0.099 0.000 1.076 62 I HN 0.602 nan 8.210 nan 0.000 0.418 63 G N 1.666 110.497 108.800 0.052 0.000 2.760 63 G HA2 0.600 4.558 3.960 -0.003 0.000 0.296 63 G HA3 0.600 4.558 3.960 -0.003 0.000 0.296 63 G C -1.409 173.509 174.900 0.030 0.000 1.427 63 G CA -0.194 44.932 45.100 0.044 0.000 1.109 63 G HN 0.320 nan 8.290 nan 0.000 0.553 64 K N 0.284 120.693 120.400 0.016 0.000 2.376 64 K HA 0.954 5.272 4.320 -0.003 0.000 0.257 64 K C 0.222 176.813 176.600 -0.014 0.000 0.939 64 K CA -0.200 56.088 56.287 0.002 0.000 0.809 64 K CB 2.027 34.525 32.500 -0.005 0.000 1.121 64 K HN 1.680 nan 8.250 nan 0.000 0.425 65 G N 0.611 109.397 108.800 -0.024 0.000 3.042 65 G HA2 0.523 4.480 3.960 -0.003 0.000 0.278 65 G HA3 0.523 4.480 3.960 -0.003 0.000 0.278 65 G C -0.857 173.969 174.900 -0.123 0.000 1.371 65 G CA -0.789 44.273 45.100 -0.062 0.000 1.009 65 G HN 0.637 nan 8.290 nan 0.000 0.523 66 N N -0.651 117.899 118.700 -0.250 0.000 2.530 66 N HA 0.446 5.184 4.740 -0.003 0.000 0.273 66 N C 0.305 175.532 175.510 -0.472 0.000 1.173 66 N CA 0.182 52.934 53.050 -0.498 0.000 0.967 66 N CB 0.331 38.337 38.487 -0.802 0.000 1.109 66 N HN 0.617 nan 8.380 nan 0.000 0.453 67 F N -2.334 117.597 119.950 -0.033 0.000 2.518 67 F HA -0.354 4.170 4.527 -0.003 0.000 0.648 67 F C 0.529 176.358 175.800 0.048 0.000 0.494 67 F CA 0.844 58.848 58.000 0.007 0.000 0.962 67 F CB -1.141 37.848 39.000 -0.019 0.000 1.777 67 F HN 0.532 nan 8.300 nan 0.000 0.262 68 A N 0.290 123.219 122.820 0.183 0.000 2.498 68 A HA 0.913 5.231 4.320 -0.003 0.000 0.298 68 A C -0.511 177.104 177.584 0.052 0.000 1.075 68 A CA 0.160 52.269 52.037 0.121 0.000 0.714 68 A CB 1.853 20.957 19.000 0.174 0.000 1.299 68 A HN 0.691 nan 8.150 nan 0.000 0.407 69 K N -0.178 120.239 120.400 0.027 0.000 2.443 69 K HA 0.826 5.144 4.320 -0.003 0.000 0.251 69 K C -1.336 175.282 176.600 0.030 0.000 0.972 69 K CA -0.494 55.806 56.287 0.022 0.000 0.833 69 K CB 1.838 34.344 32.500 0.010 0.000 1.317 69 K HN 1.392 nan 8.250 nan 0.000 0.441 70 V N 2.668 122.605 119.914 0.039 0.000 2.531 70 V HA 0.513 4.631 4.120 -0.003 0.000 0.301 70 V C -0.583 175.535 176.094 0.040 0.000 1.034 70 V CA -0.993 61.335 62.300 0.048 0.000 0.865 70 V CB 1.480 33.343 31.823 0.067 0.000 0.995 70 V HN 0.814 nan 8.190 nan 0.000 0.424 71 K N 3.548 123.969 120.400 0.034 0.000 2.292 71 K HA 0.563 4.881 4.320 -0.003 0.000 0.257 71 K C -0.913 175.671 176.600 -0.027 0.000 0.940 71 K CA -1.009 55.288 56.287 0.016 0.000 0.811 71 K CB 2.393 34.915 32.500 0.037 0.000 1.120 71 K HN 0.451 nan 8.250 nan 0.000 0.428 72 L N 2.660 123.831 121.223 -0.088 0.000 2.490 72 L HA 0.244 4.582 4.340 -0.003 0.000 0.274 72 L C -0.598 176.216 176.870 -0.094 0.000 1.201 72 L CA 0.910 55.626 54.840 -0.207 0.000 0.869 72 L CB 0.449 42.338 42.059 -0.283 0.000 1.123 72 L HN 0.825 nan 8.230 nan 0.000 0.484 73 A N 5.612 128.389 122.820 -0.072 0.000 2.587 73 A HA 0.780 5.098 4.320 -0.003 0.000 0.293 73 A C -1.036 176.601 177.584 0.088 0.000 1.087 73 A CA -0.831 51.229 52.037 0.038 0.000 0.692 73 A CB 1.208 20.259 19.000 0.085 0.000 1.291 73 A HN 0.750 nan 8.150 nan 0.000 0.407 74 R N 0.740 121.325 120.500 0.142 0.000 2.514 74 R HA 0.529 4.867 4.340 -0.003 0.000 0.301 74 R C -1.128 175.314 176.300 0.236 0.000 0.962 74 R CA -0.460 55.731 56.100 0.152 0.000 0.882 74 R CB 0.910 31.255 30.300 0.074 0.000 1.143 74 R HN 0.942 nan 8.270 nan 0.000 0.452 75 H N 4.431 123.574 119.070 0.122 0.000 2.723 75 H HA 0.192 4.746 4.556 -0.003 0.000 0.294 75 H C 0.797 176.069 175.328 -0.095 0.000 1.079 75 H CA -0.135 55.894 56.048 -0.033 0.000 1.411 75 H CB 0.706 30.465 29.762 -0.006 0.000 1.439 75 H HN 0.738 nan 8.280 nan 0.000 0.474 76 I N 4.114 124.389 120.570 -0.492 0.000 2.226 76 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 76 I C 1.753 177.659 176.117 -0.351 0.000 1.100 76 I CA 1.075 62.174 61.300 -0.335 0.000 1.374 76 I CB -0.100 37.727 38.000 -0.287 0.000 1.057 76 I HN 0.648 nan 8.210 nan 0.000 0.413 77 L N -0.778 120.094 121.223 -0.584 0.000 2.465 77 L HA -0.090 4.248 4.340 -0.003 0.000 0.224 77 L C 1.932 178.719 176.870 -0.138 0.000 1.145 77 L CA 0.934 55.585 54.840 -0.314 0.000 0.834 77 L CB -0.380 41.527 42.059 -0.253 0.000 0.944 77 L HN 0.227 nan 8.230 nan 0.000 0.451 78 T N -2.249 112.245 114.554 -0.100 0.000 3.029 78 T HA 0.219 4.567 4.350 -0.003 0.000 0.256 78 T C 1.196 175.925 174.700 0.048 0.000 0.914 78 T CA 0.621 62.763 62.100 0.070 0.000 0.880 78 T CB 0.667 69.735 68.868 0.334 0.000 1.246 78 T HN 0.388 nan 8.240 nan 0.000 0.523 79 G N 2.068 110.883 108.800 0.025 0.000 2.212 79 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.266 79 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.266 79 G C 0.170 175.108 174.900 0.063 0.000 0.978 79 G CA 0.345 45.463 45.100 0.030 0.000 0.632 79 G HN 0.488 nan 8.290 nan 0.000 0.537 80 R N 1.170 121.723 120.500 0.089 0.000 2.543 80 R HA 0.529 4.867 4.340 -0.003 0.000 0.277 80 R C 0.530 176.886 176.300 0.094 0.000 1.074 80 R CA -0.087 56.049 56.100 0.061 0.000 1.076 80 R CB 0.462 30.750 30.300 -0.019 0.000 0.993 80 R HN 0.510 nan 8.270 nan 0.000 0.459 81 E N 1.753 122.007 120.200 0.091 0.000 2.338 81 E HA 0.301 4.649 4.350 -0.003 0.000 0.272 81 E C -0.755 175.925 176.600 0.133 0.000 1.029 81 E CA -0.517 55.944 56.400 0.103 0.000 0.872 81 E CB 0.686 30.463 29.700 0.128 0.000 1.015 81 E HN 0.396 nan 8.360 nan 0.000 0.417 82 V N 0.197 120.173 119.914 0.103 0.000 3.130 82 V HA 0.897 5.015 4.120 -0.003 0.000 0.310 82 V C -0.824 175.312 176.094 0.071 0.000 1.158 82 V CA -1.026 61.367 62.300 0.155 0.000 1.029 82 V CB 1.646 33.553 31.823 0.140 0.000 1.057 82 V HN 0.695 nan 8.190 nan 0.000 0.436 83 A N 2.882 125.789 122.820 0.145 0.000 2.304 83 A HA 0.883 5.201 4.320 -0.003 0.000 0.323 83 A C -0.495 177.118 177.584 0.049 0.000 1.195 83 A CA -0.702 51.387 52.037 0.086 0.000 0.826 83 A CB 0.556 19.673 19.000 0.195 0.000 1.184 83 A HN 0.862 nan 8.150 nan 0.000 0.496 84 I N 2.146 122.728 120.570 0.019 0.000 2.378 84 I HA 0.318 4.486 4.170 -0.003 0.000 0.291 84 I C 0.164 176.310 176.117 0.048 0.000 0.992 84 I CA -0.525 60.788 61.300 0.021 0.000 1.154 84 I CB 1.790 39.801 38.000 0.018 0.000 1.315 84 I HN 0.662 nan 8.210 nan 0.000 0.448 85 K N 7.555 127.979 120.400 0.040 0.000 2.253 85 K HA 0.539 4.857 4.320 -0.003 0.000 0.277 85 K C -0.944 175.640 176.600 -0.027 0.000 1.053 85 K CA -0.475 55.824 56.287 0.021 0.000 0.892 85 K CB 0.914 33.426 32.500 0.020 0.000 1.102 85 K HN 0.566 nan 8.250 nan 0.000 0.469 86 I N 6.430 126.963 120.570 -0.060 0.000 2.328 86 I HA 0.247 4.415 4.170 -0.003 0.000 0.287 86 I C -0.716 175.299 176.117 -0.171 0.000 1.012 86 I CA -0.898 60.277 61.300 -0.210 0.000 1.195 86 I CB 1.063 38.954 38.000 -0.182 0.000 1.350 86 I HN 0.443 nan 8.210 nan 0.000 0.464 87 I N 5.273 125.708 120.570 -0.225 0.000 2.382 87 I HA 0.167 4.335 4.170 -0.003 0.000 0.285 87 I C 0.071 176.109 176.117 -0.131 0.000 1.007 87 I CA -0.408 60.819 61.300 -0.122 0.000 1.142 87 I CB 1.132 39.038 38.000 -0.156 0.000 1.289 87 I HN 0.385 nan 8.210 nan 0.000 0.453 88 D N 5.825 126.196 120.400 -0.047 0.000 2.376 88 D HA -0.013 4.625 4.640 -0.003 0.000 0.278 88 D C 1.141 177.433 176.300 -0.014 0.000 1.384 88 D CA 0.580 54.566 54.000 -0.024 0.000 1.033 88 D CB 0.656 41.475 40.800 0.033 0.000 1.102 88 D HN 0.412 nan 8.370 nan 0.000 0.530 89 K N 1.087 121.454 120.400 -0.054 0.000 2.057 89 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 89 K C 1.971 178.557 176.600 -0.024 0.000 1.049 89 K CA 1.163 57.413 56.287 -0.061 0.000 0.931 89 K CB -0.106 32.364 32.500 -0.051 0.000 0.714 89 K HN 0.324 nan 8.250 nan 0.000 0.440 90 T N 1.853 116.405 114.554 -0.003 0.000 2.777 90 T HA -0.273 4.075 4.350 -0.003 0.000 0.259 90 T C 1.340 176.052 174.700 0.019 0.000 1.034 90 T CA 2.286 64.393 62.100 0.012 0.000 1.161 90 T CB -0.294 68.585 68.868 0.018 0.000 0.843 90 T HN 0.522 nan 8.240 nan 0.000 0.477 91 Q N -0.075 119.744 119.800 0.032 0.000 2.188 91 Q HA 0.423 4.761 4.340 -0.003 0.000 0.212 91 Q C -0.116 175.885 176.000 0.001 0.000 0.846 91 Q CA -0.156 55.682 55.803 0.058 0.000 0.989 91 Q CB 0.203 29.027 28.738 0.143 0.000 1.114 91 Q HN 0.397 nan 8.270 nan 0.000 0.488 92 L N 2.713 123.904 121.223 -0.053 0.000 2.317 92 L HA 0.393 4.731 4.340 -0.003 0.000 0.281 92 L C -0.191 176.631 176.870 -0.080 0.000 1.024 92 L CA -1.157 53.606 54.840 -0.128 0.000 0.810 92 L CB 1.055 43.032 42.059 -0.138 0.000 1.240 92 L HN 0.224 nan 8.230 nan 0.000 0.427 93 N N 2.938 121.582 118.700 -0.092 0.000 2.445 93 N HA 0.291 5.029 4.740 -0.003 0.000 0.264 93 N C -2.260 173.224 175.510 -0.043 0.000 1.227 93 N CA -1.676 51.343 53.050 -0.052 0.000 0.963 93 N CB 0.305 38.765 38.487 -0.045 0.000 1.188 93 N HN 0.158 nan 8.380 nan 0.000 0.491 94 P HA -0.141 nan 4.420 nan 0.000 0.216 94 P C 0.903 178.201 177.300 -0.002 0.000 1.153 94 P CA 1.850 64.950 63.100 0.000 0.000 0.858 94 P CB -0.048 31.657 31.700 0.008 0.000 0.789 95 T N -0.860 113.685 114.554 -0.015 0.000 2.684 95 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 95 T C 1.958 176.644 174.700 -0.023 0.000 1.036 95 T CA 1.951 64.042 62.100 -0.015 0.000 1.148 95 T CB -0.966 67.888 68.868 -0.023 0.000 0.863 95 T HN 0.122 nan 8.240 nan 0.000 0.436 96 S N 1.096 116.763 115.700 -0.055 0.000 2.383 96 S HA -0.008 4.460 4.470 -0.003 0.000 0.227 96 S C 1.922 176.519 174.600 -0.006 0.000 1.026 96 S CA 0.480 58.658 58.200 -0.037 0.000 0.981 96 S CB -0.455 62.634 63.200 -0.186 0.000 0.818 96 S HN 0.145 nan 8.310 nan 0.000 0.472 97 L N 1.987 123.158 121.223 -0.087 0.000 2.012 97 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 97 L C 2.393 179.154 176.870 -0.181 0.000 1.073 97 L CA 1.804 56.526 54.840 -0.196 0.000 0.748 97 L CB -1.020 41.015 42.059 -0.040 0.000 0.891 97 L HN 0.328 nan 8.230 nan 0.000 0.431 98 Q N -1.061 118.747 119.800 0.015 0.000 2.084 98 Q HA -0.221 4.117 4.340 -0.003 0.000 0.202 98 Q C 2.160 178.169 176.000 0.015 0.000 0.978 98 Q CA 1.604 57.462 55.803 0.092 0.000 0.844 98 Q CB -0.183 28.597 28.738 0.069 0.000 0.898 98 Q HN 0.464 nan 8.270 nan 0.000 0.426 99 K N 0.408 120.801 120.400 -0.012 0.000 2.063 99 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 99 K C 2.110 178.630 176.600 -0.133 0.000 1.048 99 K CA 1.054 57.342 56.287 0.001 0.000 0.928 99 K CB -0.308 32.257 32.500 0.107 0.000 0.713 99 K HN 0.113 nan 8.250 nan 0.000 0.442 100 L N 0.683 121.695 121.223 -0.353 0.000 2.012 100 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 100 L C 1.993 178.488 176.870 -0.626 0.000 1.073 100 L CA 1.752 56.067 54.840 -0.874 0.000 0.748 100 L CB -0.530 40.778 42.059 -1.251 0.000 0.891 100 L HN 0.002 nan 8.230 nan 0.000 0.431 101 F N -0.220 119.570 119.950 -0.266 0.000 2.293 101 F HA -0.055 4.470 4.527 -0.004 0.000 0.300 101 F C 2.708 178.397 175.800 -0.184 0.000 1.086 101 F CA 1.318 59.194 58.000 -0.205 0.000 1.375 101 F CB -0.773 38.144 39.000 -0.138 0.000 1.045 101 F HN 0.136 nan 8.300 nan 0.000 0.516 102 R N 0.964 121.460 120.500 -0.006 0.000 2.073 102 R HA -0.157 4.181 4.340 -0.003 0.000 0.234 102 R C 1.936 178.149 176.300 -0.144 0.000 1.134 102 R CA 1.817 57.892 56.100 -0.042 0.000 0.952 102 R CB -0.305 29.979 30.300 -0.026 0.000 0.850 102 R HN 0.292 nan 8.270 nan 0.000 0.433 103 E N -0.115 119.889 120.200 -0.327 0.000 2.153 103 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 103 E C 1.954 178.284 176.600 -0.450 0.000 0.988 103 E CA 1.354 57.348 56.400 -0.676 0.000 0.811 103 E CB 0.107 29.134 29.700 -1.123 0.000 0.746 103 E HN 0.206 nan 8.360 nan 0.000 0.466 104 V N 0.956 120.705 119.914 -0.276 0.000 2.453 104 V HA -0.214 3.904 4.120 -0.003 0.000 0.247 104 V C 2.278 178.309 176.094 -0.106 0.000 1.048 104 V CA 1.467 63.668 62.300 -0.165 0.000 1.049 104 V CB -0.423 31.351 31.823 -0.082 0.000 0.672 104 V HN 0.174 nan 8.190 nan 0.000 0.457 105 R N -0.363 120.102 120.500 -0.058 0.000 2.103 105 R HA -0.150 4.188 4.340 -0.003 0.000 0.242 105 R C 2.218 178.521 176.300 0.005 0.000 1.142 105 R CA 1.841 57.929 56.100 -0.020 0.000 0.960 105 R CB -0.366 29.935 30.300 0.001 0.000 0.858 105 R HN 0.450 nan 8.270 nan 0.000 0.439 106 I N 0.088 120.673 120.570 0.025 0.000 2.439 106 I HA -0.254 3.914 4.170 -0.003 0.000 0.251 106 I C 2.307 178.507 176.117 0.139 0.000 1.139 106 I CA 1.048 62.417 61.300 0.115 0.000 1.438 106 I CB -0.060 38.077 38.000 0.227 0.000 1.085 106 I HN 0.213 nan 8.210 nan 0.000 0.427 107 M N 0.110 119.775 119.600 0.109 0.000 2.175 107 M HA -0.198 4.280 4.480 -0.003 0.000 0.264 107 M C 2.155 178.458 176.300 0.006 0.000 1.063 107 M CA 1.732 57.079 55.300 0.079 0.000 1.119 107 M CB -0.350 32.264 32.600 0.023 0.000 1.377 107 M HN 0.111 nan 8.290 nan 0.000 0.415 108 K N 0.418 120.792 120.400 -0.044 0.000 2.148 108 K HA -0.035 4.283 4.320 -0.003 0.000 0.204 108 K C 1.751 178.436 176.600 0.142 0.000 1.050 108 K CA 1.038 57.327 56.287 0.004 0.000 0.942 108 K CB -0.116 32.368 32.500 -0.026 0.000 0.724 108 K HN 0.321 nan 8.250 nan 0.000 0.446 109 I N 1.344 121.979 120.570 0.108 0.000 2.202 109 I HA -0.181 3.987 4.170 -0.003 0.000 0.242 109 I C 0.851 177.065 176.117 0.162 0.000 1.091 109 I CA 0.699 62.069 61.300 0.118 0.000 1.368 109 I CB -0.096 37.949 38.000 0.075 0.000 1.058 109 I HN 0.027 nan 8.210 nan 0.000 0.410 110 L N 2.537 123.856 121.223 0.161 0.000 2.385 110 L HA 0.112 4.450 4.340 -0.003 0.000 0.281 110 L C -0.866 176.150 176.870 0.244 0.000 1.106 110 L CA 0.321 55.314 54.840 0.255 0.000 0.856 110 L CB -0.347 41.815 42.059 0.173 0.000 1.186 110 L HN 0.252 nan 8.230 nan 0.000 0.453 111 N N 2.260 121.148 118.700 0.314 0.000 2.540 111 N HA 0.389 5.127 4.740 -0.003 0.000 0.275 111 N C -1.126 174.301 175.510 -0.140 0.000 1.053 111 N CA -0.595 52.518 53.050 0.104 0.000 0.876 111 N CB 1.078 39.646 38.487 0.134 0.000 1.284 111 N HN 0.435 nan 8.380 nan 0.000 0.518 112 H N 2.259 121.090 119.070 -0.397 0.000 2.974 112 H HA 0.286 4.840 4.556 -0.002 0.000 0.366 112 H C -2.349 172.696 175.328 -0.472 0.000 1.155 112 H CA -1.777 53.791 56.048 -0.799 0.000 1.186 112 H CB 2.554 31.696 29.762 -1.034 0.000 1.799 112 H HN 0.284 nan 8.280 nan 0.000 0.541 113 P HA -0.044 nan 4.420 nan 0.000 0.229 113 P C -0.183 177.107 177.300 -0.016 0.000 1.150 113 P CA 1.034 64.050 63.100 -0.141 0.000 0.765 113 P CB 0.283 31.882 31.700 -0.169 0.000 0.783 114 N N -1.187 117.592 118.700 0.131 0.000 2.241 114 N HA 0.246 4.984 4.740 -0.003 0.000 0.238 114 N C -0.148 175.249 175.510 -0.189 0.000 1.244 114 N CA -0.168 52.849 53.050 -0.055 0.000 0.880 114 N CB 0.591 39.025 38.487 -0.089 0.000 1.179 114 N HN 0.085 nan 8.380 nan 0.000 0.513 115 I N 1.437 121.903 120.570 -0.173 0.000 2.406 115 I HA 0.238 4.406 4.170 -0.003 0.000 0.290 115 I C 0.203 176.248 176.117 -0.119 0.000 0.999 115 I CA -1.456 59.733 61.300 -0.185 0.000 1.124 115 I CB 1.856 39.733 38.000 -0.204 0.000 1.289 115 I HN -0.154 nan 8.210 nan 0.000 0.441 116 V N 4.199 124.045 119.914 -0.114 0.000 2.539 116 V HA 0.094 4.212 4.120 -0.003 0.000 0.300 116 V C 0.281 176.296 176.094 -0.131 0.000 1.019 116 V CA -0.171 62.069 62.300 -0.100 0.000 1.160 116 V CB -0.386 31.394 31.823 -0.072 0.000 0.901 116 V HN 0.641 nan 8.190 nan 0.000 0.481 117 K N 5.141 125.416 120.400 -0.209 0.000 2.185 117 K HA 0.443 4.761 4.320 -0.003 0.000 0.271 117 K C -0.356 175.947 176.600 -0.496 0.000 1.013 117 K CA -0.720 55.381 56.287 -0.310 0.000 0.943 117 K CB 1.738 34.023 32.500 -0.359 0.000 0.998 117 K HN 0.719 nan 8.250 nan 0.000 0.468 118 L N 3.159 124.188 121.223 -0.324 0.000 2.326 118 L HA 0.170 4.508 4.340 -0.003 0.000 0.278 118 L C -0.038 176.712 176.870 -0.200 0.000 1.092 118 L CA 0.069 54.729 54.840 -0.300 0.000 0.810 118 L CB 0.409 42.311 42.059 -0.261 0.000 1.153 118 L HN 0.639 nan 8.230 nan 0.000 0.439 119 F N 1.713 121.773 119.950 0.184 0.000 2.557 119 F HA 0.308 4.833 4.527 -0.004 0.000 0.278 119 F C 0.793 176.794 175.800 0.335 0.000 1.051 119 F CA -0.237 57.907 58.000 0.241 0.000 1.357 119 F CB 0.392 39.466 39.000 0.123 0.000 1.104 119 F HN 0.463 nan 8.300 nan 0.000 0.654 120 E N -0.238 120.222 120.200 0.432 0.000 2.390 120 E HA 0.546 4.894 4.350 -0.003 0.000 0.280 120 E C -1.913 174.820 176.600 0.221 0.000 0.992 120 E CA -0.548 56.071 56.400 0.365 0.000 0.790 120 E CB 2.660 32.584 29.700 0.374 0.000 1.248 120 E HN -0.216 nan 8.360 nan 0.000 0.447 121 V N 3.757 123.800 119.914 0.216 0.000 2.604 121 V HA 0.551 4.668 4.120 -0.003 0.000 0.305 121 V C -0.356 175.839 176.094 0.168 0.000 1.043 121 V CA -0.626 61.764 62.300 0.149 0.000 0.888 121 V CB 1.547 33.432 31.823 0.104 0.000 0.995 121 V HN 0.545 nan 8.190 nan 0.000 0.429 122 I N 3.501 124.176 120.570 0.176 0.000 2.466 122 I HA 0.538 4.706 4.170 -0.003 0.000 0.289 122 I C -0.408 175.861 176.117 0.253 0.000 1.026 122 I CA -0.270 61.132 61.300 0.169 0.000 1.078 122 I CB 2.049 40.082 38.000 0.055 0.000 1.249 122 I HN 0.676 nan 8.210 nan 0.000 0.429 123 E N 4.451 124.765 120.200 0.190 0.000 2.248 123 E HA 0.654 5.002 4.350 -0.003 0.000 0.267 123 E C -1.030 175.663 176.600 0.155 0.000 0.877 123 E CA -0.529 55.979 56.400 0.180 0.000 0.759 123 E CB 1.870 31.652 29.700 0.138 0.000 1.182 123 E HN 0.664 nan 8.360 nan 0.000 0.418 124 T N -0.212 114.434 114.554 0.154 0.000 2.916 124 T HA 0.208 4.556 4.350 -0.003 0.000 0.292 124 T C 1.027 175.779 174.700 0.087 0.000 1.064 124 T CA -0.412 61.758 62.100 0.117 0.000 1.011 124 T CB 1.451 70.400 68.868 0.135 0.000 1.152 124 T HN 0.674 nan 8.240 nan 0.000 0.510 125 E N 1.147 121.388 120.200 0.067 0.000 2.187 125 E HA -0.289 4.059 4.350 -0.003 0.000 0.199 125 E C 1.556 178.186 176.600 0.050 0.000 1.004 125 E CA 1.920 58.353 56.400 0.055 0.000 0.813 125 E CB -0.149 29.577 29.700 0.043 0.000 0.736 125 E HN 0.786 nan 8.360 nan 0.000 0.468 126 K N -0.788 119.640 120.400 0.047 0.000 2.412 126 K HA 0.183 4.501 4.320 -0.003 0.000 0.202 126 K C -0.442 176.158 176.600 0.001 0.000 1.102 126 K CA 0.063 56.366 56.287 0.026 0.000 1.027 126 K CB 1.047 33.563 32.500 0.025 0.000 0.931 126 K HN -0.076 nan 8.250 nan 0.000 0.557 127 T N 1.455 116.014 114.554 0.008 0.000 2.893 127 T HA 0.450 4.798 4.350 -0.003 0.000 0.293 127 T C -1.754 172.891 174.700 -0.091 0.000 1.027 127 T CA -0.732 61.313 62.100 -0.092 0.000 0.988 127 T CB 2.083 70.857 68.868 -0.156 0.000 1.043 127 T HN 0.133 nan 8.240 nan 0.000 0.461 128 L N 3.203 124.290 121.223 -0.227 0.000 2.341 128 L HA 0.677 5.014 4.340 -0.003 0.000 0.278 128 L C -1.889 174.830 176.870 -0.251 0.000 1.005 128 L CA -0.576 54.184 54.840 -0.132 0.000 0.818 128 L CB 0.877 42.861 42.059 -0.127 0.000 1.259 128 L HN 0.635 nan 8.230 nan 0.000 0.418 129 Y N 5.385 125.674 120.300 -0.017 0.000 2.331 129 Y HA 0.606 5.154 4.550 -0.004 0.000 0.334 129 Y C -0.771 175.107 175.900 -0.037 0.000 0.960 129 Y CA -0.805 57.280 58.100 -0.026 0.000 1.130 129 Y CB 1.474 39.927 38.460 -0.012 0.000 1.164 129 Y HN 0.347 nan 8.280 nan 0.000 0.458 130 L N 5.228 126.496 121.223 0.075 0.000 2.305 130 L HA 0.567 4.905 4.340 -0.003 0.000 0.284 130 L C -0.905 175.974 176.870 0.014 0.000 1.013 130 L CA -0.757 54.096 54.840 0.023 0.000 0.819 130 L CB 1.166 43.205 42.059 -0.033 0.000 1.227 130 L HN 0.474 nan 8.230 nan 0.000 0.417 131 I N 5.276 125.848 120.570 0.003 0.000 2.304 131 I HA 0.421 4.589 4.170 -0.003 0.000 0.291 131 I C 0.273 176.457 176.117 0.112 0.000 1.018 131 I CA 0.108 61.395 61.300 -0.021 0.000 1.260 131 I CB 1.064 38.940 38.000 -0.206 0.000 1.390 131 I HN 0.602 nan 8.210 nan 0.000 0.475 132 M N 2.744 122.415 119.600 0.119 0.000 2.667 132 M HA 0.622 5.100 4.480 -0.003 0.000 0.286 132 M C -0.736 175.686 176.300 0.202 0.000 1.270 132 M CA -0.949 54.336 55.300 -0.025 0.000 0.826 132 M CB 1.527 34.087 32.600 -0.068 0.000 1.743 132 M HN 0.246 nan 8.290 nan 0.000 0.460 133 E N 1.398 121.632 120.200 0.057 0.000 2.529 133 E HA -0.048 4.300 4.350 -0.003 0.000 0.259 133 E C -1.580 175.183 176.600 0.271 0.000 0.966 133 E CA 0.390 56.964 56.400 0.290 0.000 0.937 133 E CB 0.404 30.170 29.700 0.111 0.000 0.923 133 E HN 0.441 nan 8.360 nan 0.000 0.468 134 Y N 2.119 122.514 120.300 0.158 0.000 2.335 134 Y HA 0.329 4.877 4.550 -0.004 0.000 0.331 134 Y C -0.416 175.529 175.900 0.074 0.000 1.094 134 Y CA -1.368 56.792 58.100 0.100 0.000 1.253 134 Y CB 0.860 39.379 38.460 0.098 0.000 1.203 134 Y HN 0.429 nan 8.280 nan 0.000 0.508 135 A N 4.704 127.368 122.820 -0.260 0.000 2.690 135 A HA 0.369 4.687 4.320 -0.003 0.000 0.342 135 A C 0.959 178.172 177.584 -0.618 0.000 1.410 135 A CA 0.070 51.894 52.037 -0.355 0.000 0.958 135 A CB -0.602 18.310 19.000 -0.148 0.000 1.153 135 A HN 0.929 nan 8.150 nan 0.000 0.497 136 S N 1.577 116.770 115.700 -0.846 0.000 2.447 136 S HA -0.071 4.397 4.470 -0.003 0.000 0.233 136 S C 1.658 176.127 174.600 -0.219 0.000 1.006 136 S CA 1.335 59.125 58.200 -0.683 0.000 0.957 136 S CB -0.292 62.667 63.200 -0.402 0.000 0.773 136 S HN 0.925 nan 8.310 nan 0.000 0.507 137 G N 0.888 109.597 108.800 -0.152 0.000 2.598 137 G HA2 0.409 4.366 3.960 -0.003 0.000 0.215 137 G HA3 0.409 4.366 3.960 -0.003 0.000 0.215 137 G C 0.982 175.897 174.900 0.026 0.000 1.131 137 G CA 0.193 45.275 45.100 -0.030 0.000 0.785 137 G HN 1.234 nan 8.290 nan 0.000 0.539 138 G N -0.167 108.631 108.800 -0.003 0.000 2.642 138 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.231 138 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.231 138 G C -0.351 174.581 174.900 0.053 0.000 1.338 138 G CA -0.231 44.895 45.100 0.043 0.000 0.883 138 G HN 0.481 nan 8.290 nan 0.000 0.570 139 E N -0.352 119.900 120.200 0.085 0.000 2.283 139 E HA 0.398 4.746 4.350 -0.003 0.000 0.278 139 E C 1.560 178.248 176.600 0.145 0.000 1.027 139 E CA -0.266 56.196 56.400 0.103 0.000 0.843 139 E CB 1.856 31.630 29.700 0.124 0.000 1.062 139 E HN 0.394 nan 8.360 nan 0.000 0.401 140 V N 3.342 123.335 119.914 0.131 0.000 2.282 140 V HA -0.303 3.815 4.120 -0.003 0.000 0.249 140 V C 1.774 178.008 176.094 0.232 0.000 1.057 140 V CA 1.847 64.234 62.300 0.145 0.000 1.032 140 V CB -0.526 31.363 31.823 0.110 0.000 0.645 140 V HN 0.716 nan 8.190 nan 0.000 0.447 141 F N 1.177 121.201 119.950 0.123 0.000 2.161 141 F HA -0.195 4.330 4.527 -0.004 0.000 0.300 141 F C 2.233 178.101 175.800 0.114 0.000 1.089 141 F CA 1.953 60.033 58.000 0.132 0.000 1.282 141 F CB -0.369 38.717 39.000 0.144 0.000 1.010 141 F HN 0.223 nan 8.300 nan 0.000 0.485 142 D N -0.817 119.673 120.400 0.151 0.000 2.104 142 D HA -0.274 4.364 4.640 -0.003 0.000 0.194 142 D C 2.026 178.299 176.300 -0.045 0.000 0.994 142 D CA 1.700 55.718 54.000 0.030 0.000 0.830 142 D CB -0.868 39.985 40.800 0.088 0.000 0.959 142 D HN 0.431 nan 8.370 nan 0.000 0.452 143 Y N 1.419 121.687 120.300 -0.052 0.000 2.207 143 Y HA -0.184 4.364 4.550 -0.003 0.000 0.287 143 Y C 2.203 178.056 175.900 -0.080 0.000 1.156 143 Y CA 1.235 59.328 58.100 -0.012 0.000 1.182 143 Y CB -0.437 38.071 38.460 0.080 0.000 0.979 143 Y HN -0.074 nan 8.280 nan 0.000 0.521 144 L N -1.319 119.954 121.223 0.084 0.000 1.994 144 L HA -0.246 4.092 4.340 -0.003 0.000 0.208 144 L C 2.429 179.122 176.870 -0.295 0.000 1.071 144 L CA 1.398 56.185 54.840 -0.088 0.000 0.745 144 L CB -0.959 41.002 42.059 -0.164 0.000 0.892 144 L HN 0.071 nan 8.230 nan 0.000 0.431 145 V N 0.062 119.705 119.914 -0.452 0.000 2.287 145 V HA -0.346 3.772 4.120 -0.003 0.000 0.248 145 V C 2.721 178.627 176.094 -0.313 0.000 1.053 145 V CA 1.947 64.019 62.300 -0.380 0.000 1.027 145 V CB -1.009 30.600 31.823 -0.357 0.000 0.646 145 V HN 0.509 nan 8.190 nan 0.000 0.447 146 A N -0.541 122.035 122.820 -0.406 0.000 1.845 146 A HA -0.216 4.102 4.320 -0.003 0.000 0.215 146 A C 1.928 179.156 177.584 -0.593 0.000 1.195 146 A CA 1.868 53.560 52.037 -0.575 0.000 0.616 146 A CB -0.671 17.788 19.000 -0.901 0.000 0.832 146 A HN 0.702 nan 8.150 nan 0.000 0.443 147 H N -0.417 118.424 119.070 -0.382 0.000 2.517 147 H HA 0.375 4.929 4.556 -0.003 0.000 0.282 147 H C 1.275 176.457 175.328 -0.243 0.000 1.023 147 H CA 0.361 56.185 56.048 -0.373 0.000 1.169 147 H CB -0.764 28.604 29.762 -0.657 0.000 1.454 147 H HN 0.742 nan 8.280 nan 0.000 0.556 148 G N 2.242 110.962 108.800 -0.134 0.000 2.855 148 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.352 148 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.352 148 G C 0.132 174.999 174.900 -0.055 0.000 1.415 148 G CA -0.330 44.712 45.100 -0.097 0.000 0.871 148 G HN 0.595 nan 8.290 nan 0.000 0.543 149 R N -0.690 119.768 120.500 -0.070 0.000 2.734 149 R HA 0.478 4.816 4.340 -0.003 0.000 0.266 149 R C 0.763 177.062 176.300 -0.002 0.000 1.044 149 R CA -0.209 55.864 56.100 -0.044 0.000 1.128 149 R CB 0.309 30.544 30.300 -0.108 0.000 1.010 149 R HN 0.522 nan 8.270 nan 0.000 0.461 150 M N 1.473 121.100 119.600 0.045 0.000 2.250 150 M HA 0.239 4.716 4.480 -0.003 0.000 0.344 150 M C 0.707 177.022 176.300 0.025 0.000 1.150 150 M CA -0.037 55.301 55.300 0.062 0.000 1.147 150 M CB 1.208 33.858 32.600 0.083 0.000 1.498 150 M HN 0.803 nan 8.290 nan 0.000 0.461 151 K N 1.638 122.050 120.400 0.021 0.000 2.355 151 K HA 0.072 4.390 4.320 -0.003 0.000 0.270 151 K C 0.533 177.176 176.600 0.071 0.000 1.003 151 K CA 0.021 56.322 56.287 0.023 0.000 0.957 151 K CB -0.275 32.230 32.500 0.008 0.000 0.939 151 K HN 0.894 nan 8.250 nan 0.000 0.482 152 E N 0.861 121.133 120.200 0.120 0.000 2.114 152 E HA -0.282 4.066 4.350 -0.003 0.000 0.199 152 E C 1.785 178.408 176.600 0.038 0.000 1.008 152 E CA 2.002 58.530 56.400 0.212 0.000 0.810 152 E CB -0.034 29.863 29.700 0.327 0.000 0.739 152 E HN 0.643 nan 8.360 nan 0.000 0.456 153 K N 0.930 121.318 120.400 -0.021 0.000 2.044 153 K HA -0.204 4.114 4.320 -0.003 0.000 0.210 153 K C 1.975 178.553 176.600 -0.037 0.000 1.049 153 K CA 1.467 57.711 56.287 -0.073 0.000 0.927 153 K CB -0.238 32.228 32.500 -0.056 0.000 0.713 153 K HN 0.174 nan 8.250 nan 0.000 0.443 154 E N -0.080 120.122 120.200 0.004 0.000 2.046 154 E HA -0.102 4.246 4.350 -0.003 0.000 0.190 154 E C 1.965 178.595 176.600 0.051 0.000 0.982 154 E CA 0.876 57.287 56.400 0.018 0.000 0.800 154 E CB -0.073 29.640 29.700 0.021 0.000 0.756 154 E HN 0.292 nan 8.360 nan 0.000 0.449 155 A N 1.623 124.501 122.820 0.097 0.000 1.940 155 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 155 A C 2.155 179.886 177.584 0.244 0.000 1.176 155 A CA 1.682 53.824 52.037 0.175 0.000 0.631 155 A CB -0.614 18.524 19.000 0.230 0.000 0.814 155 A HN 0.224 nan 8.150 nan 0.000 0.446 156 R N 0.325 120.880 120.500 0.092 0.000 2.094 156 R HA -0.188 4.150 4.340 -0.003 0.000 0.239 156 R C 2.534 178.881 176.300 0.079 0.000 1.137 156 R CA 2.422 58.458 56.100 -0.106 0.000 0.943 156 R CB -0.364 29.672 30.300 -0.439 0.000 0.850 156 R HN 0.658 nan 8.270 nan 0.000 0.433 157 S N 0.158 115.894 115.700 0.060 0.000 2.406 157 S HA -0.047 4.421 4.470 -0.003 0.000 0.228 157 S C 1.640 176.283 174.600 0.072 0.000 1.020 157 S CA 0.644 58.888 58.200 0.073 0.000 0.965 157 S CB -0.027 63.213 63.200 0.068 0.000 0.798 157 S HN 0.265 nan 8.310 nan 0.000 0.488 158 K N 0.549 121.006 120.400 0.094 0.000 2.097 158 K HA 0.055 4.373 4.320 -0.003 0.000 0.205 158 K C 1.662 178.368 176.600 0.176 0.000 1.050 158 K CA 0.845 57.190 56.287 0.097 0.000 0.938 158 K CB -0.658 31.894 32.500 0.087 0.000 0.718 158 K HN 0.501 nan 8.250 nan 0.000 0.442 159 F N 2.437 122.429 119.950 0.069 0.000 2.367 159 F HA -0.011 4.515 4.527 -0.003 0.000 0.298 159 F C 2.140 177.985 175.800 0.075 0.000 1.094 159 F CA 0.718 58.776 58.000 0.097 0.000 1.409 159 F CB 0.047 39.181 39.000 0.224 0.000 1.064 159 F HN -0.103 nan 8.300 nan 0.000 0.528 160 R N -0.224 120.302 120.500 0.044 0.000 2.066 160 R HA -0.151 4.187 4.340 -0.003 0.000 0.232 160 R C 2.186 178.430 176.300 -0.094 0.000 1.131 160 R CA 1.672 57.729 56.100 -0.071 0.000 0.955 160 R CB -0.530 29.719 30.300 -0.084 0.000 0.851 160 R HN 0.351 nan 8.270 nan 0.000 0.432 161 Q N 0.505 120.276 119.800 -0.048 0.000 2.045 161 Q HA -0.184 4.154 4.340 -0.003 0.000 0.206 161 Q C 2.186 178.104 176.000 -0.137 0.000 0.991 161 Q CA 1.683 57.456 55.803 -0.051 0.000 0.851 161 Q CB -0.207 28.515 28.738 -0.027 0.000 0.911 161 Q HN 0.371 nan 8.270 nan 0.000 0.418 162 I N -0.192 120.282 120.570 -0.159 0.000 2.179 162 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 162 I C 2.245 178.169 176.117 -0.322 0.000 1.088 162 I CA 0.826 61.995 61.300 -0.219 0.000 1.357 162 I CB -0.339 37.592 38.000 -0.115 0.000 1.051 162 I HN 0.056 nan 8.210 nan 0.000 0.409 163 V N 0.017 119.672 119.914 -0.431 0.000 2.295 163 V HA -0.321 3.797 4.120 -0.003 0.000 0.246 163 V C 2.643 178.610 176.094 -0.211 0.000 1.049 163 V CA 2.259 64.343 62.300 -0.359 0.000 1.024 163 V CB -0.594 30.981 31.823 -0.413 0.000 0.648 163 V HN 0.476 nan 8.190 nan 0.000 0.447 164 S N -0.199 115.415 115.700 -0.143 0.000 2.359 164 S HA -0.287 4.181 4.470 -0.003 0.000 0.223 164 S C 2.151 176.672 174.600 -0.132 0.000 1.039 164 S CA 2.109 60.301 58.200 -0.013 0.000 1.042 164 S CB -0.473 62.804 63.200 0.129 0.000 0.915 164 S HN 0.643 nan 8.310 nan 0.000 0.439 165 A N 0.649 123.179 122.820 -0.483 0.000 1.883 165 A HA -0.045 4.273 4.320 -0.003 0.000 0.217 165 A C 2.389 179.627 177.584 -0.576 0.000 1.186 165 A CA 2.033 53.522 52.037 -0.913 0.000 0.624 165 A CB -1.134 17.300 19.000 -0.942 0.000 0.822 165 A HN 0.493 nan 8.150 nan 0.000 0.444 166 V N 0.067 119.662 119.914 -0.533 0.000 2.358 166 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 166 V C 2.733 178.461 176.094 -0.611 0.000 1.047 166 V CA 2.035 63.942 62.300 -0.656 0.000 1.035 166 V CB -0.820 30.736 31.823 -0.445 0.000 0.658 166 V HN 0.659 nan 8.190 nan 0.000 0.452 167 Q N -0.445 119.146 119.800 -0.348 0.000 2.152 167 Q HA -0.274 4.064 4.340 -0.003 0.000 0.206 167 Q C 2.195 178.181 176.000 -0.023 0.000 0.985 167 Q CA 2.325 58.034 55.803 -0.157 0.000 0.863 167 Q CB -0.383 28.341 28.738 -0.022 0.000 0.904 167 Q HN 0.788 nan 8.270 nan 0.000 0.422 168 Y N 0.158 120.375 120.300 -0.139 0.000 2.200 168 Y HA -0.226 4.322 4.550 -0.004 0.000 0.290 168 Y C 2.446 178.313 175.900 -0.055 0.000 1.137 168 Y CA 1.700 59.781 58.100 -0.031 0.000 1.163 168 Y CB -0.647 37.814 38.460 0.001 0.000 0.988 168 Y HN 0.204 nan 8.280 nan 0.000 0.518 169 C N 0.303 119.448 119.300 -0.258 0.000 2.432 169 C HA -0.177 4.281 4.460 -0.003 0.000 0.277 169 C C 2.527 177.530 174.990 0.022 0.000 1.249 169 C CA 1.524 60.400 59.018 -0.237 0.000 1.725 169 C CB -1.637 25.894 27.740 -0.349 0.000 2.028 169 C HN 0.665 nan 8.230 nan 0.000 0.477 170 H N 0.887 119.930 119.070 -0.045 0.000 2.387 170 H HA -0.218 4.336 4.556 -0.003 0.000 0.299 170 H C 2.507 177.821 175.328 -0.023 0.000 1.099 170 H CA 1.646 57.701 56.048 0.012 0.000 1.315 170 H CB -0.262 29.527 29.762 0.045 0.000 1.380 170 H HN 0.690 nan 8.280 nan 0.000 0.513 171 Q N 1.254 121.093 119.800 0.065 0.000 2.124 171 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 171 Q C 1.374 177.341 176.000 -0.055 0.000 0.977 171 Q CA 1.021 56.834 55.803 0.015 0.000 0.850 171 Q CB 0.015 28.783 28.738 0.050 0.000 0.901 171 Q HN 0.123 nan 8.270 nan 0.000 0.429 172 K N 0.481 120.777 120.400 -0.173 0.000 2.611 172 K HA 0.032 4.350 4.320 -0.003 0.000 0.193 172 K C 0.433 177.008 176.600 -0.041 0.000 1.026 172 K CA 0.956 57.156 56.287 -0.146 0.000 1.063 172 K CB -0.606 31.733 32.500 -0.269 0.000 0.839 172 K HN 0.461 nan 8.250 nan 0.000 0.505 173 R N 0.715 121.217 120.500 0.003 0.000 3.333 173 R HA -0.186 4.152 4.340 -0.003 0.000 0.256 173 R C -0.014 176.323 176.300 0.060 0.000 1.010 173 R CA 1.414 57.532 56.100 0.030 0.000 0.680 173 R CB -3.150 27.158 30.300 0.014 0.000 1.102 173 R HN 0.330 nan 8.270 nan 0.000 0.440 174 I N 0.207 120.849 120.570 0.120 0.000 2.439 174 I HA 0.594 4.762 4.170 -0.003 0.000 0.285 174 I C -0.133 176.215 176.117 0.385 0.000 1.021 174 I CA -1.448 59.974 61.300 0.203 0.000 1.091 174 I CB 2.414 40.541 38.000 0.212 0.000 1.242 174 I HN 0.101 nan 8.210 nan 0.000 0.439 175 V N 4.649 124.709 119.914 0.243 0.000 2.487 175 V HA 0.246 4.364 4.120 -0.003 0.000 0.298 175 V C 0.381 176.492 176.094 0.029 0.000 1.028 175 V CA -0.624 61.789 62.300 0.188 0.000 0.860 175 V CB 1.570 33.370 31.823 -0.039 0.000 0.991 175 V HN 0.723 nan 8.190 nan 0.000 0.427 176 H N 3.904 122.775 119.070 -0.333 0.000 2.355 176 H HA 0.148 4.702 4.556 -0.003 0.000 0.303 176 H C 1.548 176.713 175.328 -0.270 0.000 1.061 176 H CA 1.521 57.199 56.048 -0.617 0.000 1.368 176 H CB 0.190 29.106 29.762 -1.411 0.000 1.412 176 H HN 0.654 nan 8.280 nan 0.000 0.523 177 R N -0.576 119.762 120.500 -0.270 0.000 3.878 177 R HA -0.187 4.151 4.340 -0.003 0.000 0.330 177 R C -0.628 175.551 176.300 -0.203 0.000 1.186 177 R CA 1.158 57.121 56.100 -0.227 0.000 0.885 177 R CB -1.828 28.368 30.300 -0.174 0.000 1.377 177 R HN 0.586 nan 8.270 nan 0.000 0.523 178 D N -1.438 118.674 120.400 -0.480 0.000 2.825 178 D HA 0.076 4.714 4.640 -0.003 0.000 0.294 178 D C -0.794 175.344 176.300 -0.270 0.000 1.651 178 D CA -0.366 53.367 54.000 -0.445 0.000 0.847 178 D CB 0.286 40.698 40.800 -0.646 0.000 1.389 178 D HN -0.022 nan 8.370 nan 0.000 0.426 179 L N 1.713 122.931 121.223 -0.008 0.000 2.640 179 L HA 0.108 4.446 4.340 -0.003 0.000 0.280 179 L C 0.659 177.409 176.870 -0.201 0.000 1.229 179 L CA 1.442 56.328 54.840 0.078 0.000 0.919 179 L CB -0.164 41.975 42.059 0.133 0.000 1.168 179 L HN 0.161 nan 8.230 nan 0.000 0.496 180 K N 2.089 122.302 120.400 -0.312 0.000 2.372 180 K HA 0.613 4.931 4.320 -0.003 0.000 0.251 180 K C 0.726 176.984 176.600 -0.570 0.000 1.055 180 K CA -0.328 55.632 56.287 -0.545 0.000 0.879 180 K CB 1.081 33.458 32.500 -0.205 0.000 1.384 180 K HN 0.383 nan 8.250 nan 0.000 0.465 181 A N 0.956 123.512 122.820 -0.440 0.000 1.933 181 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 181 A C 1.740 179.298 177.584 -0.043 0.000 1.175 181 A CA 1.920 53.870 52.037 -0.145 0.000 0.628 181 A CB -0.733 18.264 19.000 -0.005 0.000 0.814 181 A HN 0.850 nan 8.150 nan 0.000 0.444 182 E N -0.291 119.878 120.200 -0.052 0.000 2.516 182 E HA -0.100 4.248 4.350 -0.003 0.000 0.199 182 E C 0.932 177.512 176.600 -0.033 0.000 1.069 182 E CA 1.029 57.420 56.400 -0.015 0.000 0.876 182 E CB -0.472 29.225 29.700 -0.005 0.000 0.843 182 E HN 0.699 nan 8.360 nan 0.000 0.530 183 N N 0.278 118.940 118.700 -0.063 0.000 2.424 183 N HA 0.126 4.864 4.740 -0.003 0.000 0.178 183 N C -0.364 175.113 175.510 -0.056 0.000 1.060 183 N CA 0.259 53.263 53.050 -0.076 0.000 0.901 183 N CB 0.293 38.728 38.487 -0.087 0.000 0.979 183 N HN 0.134 nan 8.380 nan 0.000 0.451 184 L N 1.541 122.746 121.223 -0.029 0.000 2.298 184 L HA 0.497 4.835 4.340 -0.003 0.000 0.284 184 L C -0.783 176.088 176.870 0.002 0.000 1.013 184 L CA -0.476 54.358 54.840 -0.011 0.000 0.824 184 L CB 1.251 43.324 42.059 0.024 0.000 1.221 184 L HN -0.102 nan 8.230 nan 0.000 0.418 185 L N 3.806 125.016 121.223 -0.022 0.000 2.303 185 L HA 0.653 4.991 4.340 -0.003 0.000 0.266 185 L C -0.566 176.279 176.870 -0.042 0.000 1.011 185 L CA -0.810 54.017 54.840 -0.022 0.000 0.818 185 L CB 2.404 44.443 42.059 -0.035 0.000 1.326 185 L HN 0.458 nan 8.230 nan 0.000 0.435 186 L N 0.966 122.159 121.223 -0.051 0.000 2.329 186 L HA 0.392 4.730 4.340 -0.003 0.000 0.279 186 L C -0.511 176.301 176.870 -0.096 0.000 1.014 186 L CA -0.770 54.022 54.840 -0.081 0.000 0.814 186 L CB 1.779 43.775 42.059 -0.104 0.000 1.257 186 L HN 0.613 nan 8.230 nan 0.000 0.424 187 D N 2.125 122.468 120.400 -0.095 0.000 2.478 187 D HA 0.232 4.870 4.640 -0.003 0.000 0.269 187 D C 1.005 177.252 176.300 -0.088 0.000 1.232 187 D CA -0.169 53.767 54.000 -0.108 0.000 1.059 187 D CB 1.080 41.835 40.800 -0.075 0.000 1.104 187 D HN 0.481 nan 8.370 nan 0.000 0.566 188 A N -0.220 122.553 122.820 -0.079 0.000 2.024 188 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 188 A C 1.197 178.766 177.584 -0.025 0.000 1.164 188 A CA 1.571 53.583 52.037 -0.040 0.000 0.643 188 A CB -0.524 18.468 19.000 -0.012 0.000 0.806 188 A HN 0.598 nan 8.150 nan 0.000 0.451 189 D N -1.169 119.213 120.400 -0.030 0.000 2.358 189 D HA 0.188 4.826 4.640 -0.003 0.000 0.224 189 D C 0.346 176.621 176.300 -0.042 0.000 1.123 189 D CA 0.020 54.005 54.000 -0.026 0.000 0.833 189 D CB 0.416 41.205 40.800 -0.017 0.000 0.946 189 D HN 0.201 nan 8.370 nan 0.000 0.505 190 M N 0.260 119.823 119.600 -0.062 0.000 2.872 190 M HA -0.186 4.292 4.480 -0.003 0.000 0.200 190 M C -0.750 175.494 176.300 -0.092 0.000 0.582 190 M CA 0.495 55.735 55.300 -0.101 0.000 0.706 190 M CB -2.067 30.469 32.600 -0.107 0.000 2.560 190 M HN 0.049 nan 8.290 nan 0.000 0.476 191 N N 0.526 119.185 118.700 -0.067 0.000 2.479 191 N HA 0.504 5.241 4.740 -0.003 0.000 0.285 191 N C 0.030 175.503 175.510 -0.063 0.000 1.075 191 N CA -0.464 52.553 53.050 -0.055 0.000 0.967 191 N CB 0.992 39.456 38.487 -0.037 0.000 1.137 191 N HN 0.231 nan 8.380 nan 0.000 0.472 192 I N 2.022 122.557 120.570 -0.058 0.000 2.752 192 I HA -0.082 4.086 4.170 -0.003 0.000 0.287 192 I C 0.587 176.659 176.117 -0.074 0.000 1.188 192 I CA 0.849 62.111 61.300 -0.062 0.000 1.427 192 I CB 0.329 38.296 38.000 -0.054 0.000 1.365 192 I HN 0.069 nan 8.210 nan 0.000 0.585 193 K N 7.504 127.856 120.400 -0.080 0.000 2.668 193 K HA 0.445 4.763 4.320 -0.003 0.000 0.246 193 K C -1.011 175.528 176.600 -0.101 0.000 0.976 193 K CA -0.485 55.749 56.287 -0.090 0.000 0.902 193 K CB 1.621 34.080 32.500 -0.069 0.000 1.172 193 K HN 0.401 nan 8.250 nan 0.000 0.452 194 I N 2.149 122.634 120.570 -0.142 0.000 2.441 194 I HA 0.217 4.385 4.170 -0.003 0.000 0.287 194 I C 0.364 176.391 176.117 -0.149 0.000 1.049 194 I CA -0.123 61.092 61.300 -0.142 0.000 1.381 194 I CB 1.249 39.134 38.000 -0.192 0.000 1.409 194 I HN 0.532 nan 8.210 nan 0.000 0.523 195 A N 4.282 127.018 122.820 -0.140 0.000 2.337 195 A HA 0.497 4.815 4.320 -0.003 0.000 0.329 195 A C 0.026 177.440 177.584 -0.283 0.000 1.146 195 A CA -0.433 51.503 52.037 -0.169 0.000 0.800 195 A CB 0.664 19.610 19.000 -0.089 0.000 1.220 195 A HN 0.866 nan 8.150 nan 0.000 0.472 196 D N -0.533 119.568 120.400 -0.498 0.000 2.945 196 D HA -0.188 4.450 4.640 -0.003 0.000 0.225 196 D C -0.414 175.314 176.300 -0.953 0.000 1.158 196 D CA 1.262 54.751 54.000 -0.851 0.000 0.805 196 D CB -1.386 39.284 40.800 -0.218 0.000 1.098 196 D HN 0.538 nan 8.370 nan 0.000 0.426 197 F N 0.736 120.098 119.950 -0.981 0.000 2.471 197 F HA 0.394 4.919 4.527 -0.002 0.000 0.365 197 F C 1.611 177.091 175.800 -0.533 0.000 1.095 197 F CA 1.483 58.982 58.000 -0.836 0.000 1.174 197 F CB 0.729 39.413 39.000 -0.526 0.000 1.105 197 F HN 0.150 nan 8.300 nan 0.000 0.535 198 G N 4.718 113.306 108.800 -0.355 0.000 2.176 198 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.232 198 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.232 198 G C 0.010 175.170 174.900 0.432 0.000 0.986 198 G CA -0.273 44.914 45.100 0.146 0.000 0.643 198 G HN 0.587 nan 8.290 nan 0.000 0.522 199 F N 1.967 121.956 119.950 0.065 0.000 2.403 199 F HA 0.562 5.087 4.527 -0.004 0.000 0.326 199 F C 1.595 177.453 175.800 0.095 0.000 1.081 199 F CA -0.688 57.359 58.000 0.079 0.000 1.041 199 F CB 1.428 40.470 39.000 0.070 0.000 1.234 199 F HN 0.252 nan 8.300 nan 0.000 0.503 200 S N 0.089 115.949 115.700 0.266 0.000 2.612 200 S HA 0.042 4.510 4.470 -0.003 0.000 0.253 200 S C 0.410 175.116 174.600 0.176 0.000 1.346 200 S CA 0.057 58.346 58.200 0.149 0.000 0.976 200 S CB 0.297 63.541 63.200 0.073 0.000 0.949 200 S HN 0.773 nan 8.310 nan 0.000 0.584 201 N N -1.082 117.652 118.700 0.057 0.000 2.214 201 N HA 0.198 4.936 4.740 -0.003 0.000 0.214 201 N C 1.278 176.767 175.510 -0.035 0.000 1.132 201 N CA 0.485 53.558 53.050 0.038 0.000 0.856 201 N CB -0.537 37.934 38.487 -0.027 0.000 1.020 201 N HN 0.857 nan 8.380 nan 0.000 0.509 202 E N -0.554 119.567 120.200 -0.133 0.000 2.209 202 E HA -0.089 4.259 4.350 -0.003 0.000 0.196 202 E C -0.458 175.839 176.600 -0.505 0.000 0.993 202 E CA 1.198 57.355 56.400 -0.404 0.000 0.819 202 E CB -0.174 29.060 29.700 -0.776 0.000 0.745 202 E HN 0.697 nan 8.360 nan 0.000 0.477 203 F N 0.546 120.539 119.950 0.072 0.000 2.879 203 F HA 0.227 4.752 4.527 -0.003 0.000 0.354 203 F C 0.046 175.887 175.800 0.068 0.000 1.291 203 F CA -0.489 57.552 58.000 0.067 0.000 1.238 203 F CB 0.701 39.686 39.000 -0.025 0.000 1.005 203 F HN -0.113 nan 8.300 nan 0.000 0.508 211 T N -1.265 113.117 114.554 -0.286 0.000 2.851 211 T HA -0.009 4.339 4.350 -0.003 0.000 0.262 211 T C 1.241 175.696 174.700 -0.409 0.000 1.043 211 T CA 0.807 62.650 62.100 -0.427 0.000 1.140 211 T CB -0.355 68.133 68.868 -0.634 0.000 0.872 211 T HN 0.092 nan 8.240 nan 0.000 0.446 212 F N 0.744 120.685 119.950 -0.015 0.000 2.676 212 F HA 0.355 4.880 4.527 -0.003 0.000 0.300 212 F C 2.323 178.123 175.800 0.000 0.000 1.160 212 F CA -0.899 57.093 58.000 -0.014 0.000 1.401 212 F CB -1.080 37.908 39.000 -0.019 0.000 1.037 212 F HN 0.252 nan 8.300 nan 0.000 0.522 213 C N 0.499 119.857 119.300 0.096 0.000 2.462 213 C HA -0.055 4.403 4.460 -0.003 0.000 0.278 213 C C 2.877 177.915 174.990 0.080 0.000 1.253 213 C CA 1.860 60.926 59.018 0.081 0.000 1.713 213 C CB -1.087 26.676 27.740 0.037 0.000 2.049 213 C HN 0.710 nan 8.230 nan 0.000 0.477 214 G N -0.798 108.038 108.800 0.059 0.000 3.159 214 G HA2 0.072 4.030 3.960 -0.003 0.000 0.232 214 G HA3 0.072 4.030 3.960 -0.003 0.000 0.232 214 G C 1.526 176.505 174.900 0.131 0.000 1.116 214 G CA 0.920 46.060 45.100 0.066 0.000 0.767 214 G HN 0.609 nan 8.290 nan 0.000 0.547 215 S N 1.149 116.922 115.700 0.122 0.000 2.406 215 S HA 0.074 4.542 4.470 -0.003 0.000 0.224 215 S C -0.112 174.614 174.600 0.209 0.000 1.030 215 S CA 0.401 58.690 58.200 0.148 0.000 0.958 215 S CB -0.753 62.495 63.200 0.080 0.000 0.811 215 S HN 0.151 nan 8.310 nan 0.000 0.489 216 P HA -0.063 nan 4.420 nan 0.000 0.215 216 P C -1.493 175.935 177.300 0.214 0.000 1.163 216 P CA 1.877 65.081 63.100 0.172 0.000 0.894 216 P CB -1.307 30.490 31.700 0.162 0.000 0.791 217 P HA -0.143 nan 4.420 nan 0.000 0.221 217 P C 0.779 178.113 177.300 0.057 0.000 1.145 217 P CA 1.390 64.549 63.100 0.099 0.000 0.795 217 P CB -0.536 31.142 31.700 -0.037 0.000 0.775 218 Y N -1.368 119.036 120.300 0.174 0.000 2.457 218 Y HA 0.397 4.945 4.550 -0.004 0.000 0.263 218 Y C 1.335 177.434 175.900 0.332 0.000 1.164 218 Y CA -0.636 57.603 58.100 0.233 0.000 1.274 218 Y CB -0.649 37.898 38.460 0.145 0.000 1.097 218 Y HN -0.178 nan 8.280 nan 0.000 0.523 219 A N 1.167 124.203 122.820 0.360 0.000 2.425 219 A HA 0.582 4.900 4.320 -0.003 0.000 0.249 219 A C 0.531 178.157 177.584 0.070 0.000 1.084 219 A CA -0.088 52.072 52.037 0.206 0.000 0.781 219 A CB -0.120 18.854 19.000 -0.043 0.000 1.019 219 A HN 0.321 nan 8.150 nan 0.000 0.490 220 A N 4.158 126.961 122.820 -0.029 0.000 2.371 220 A HA 0.569 4.887 4.320 -0.003 0.000 0.257 220 A C -0.919 176.314 177.584 -0.586 0.000 1.089 220 A CA -1.220 50.396 52.037 -0.703 0.000 0.794 220 A CB -0.052 18.765 19.000 -0.304 0.000 1.029 220 A HN 0.659 nan 8.150 nan 0.000 0.488 221 P HA -0.273 nan 4.420 nan 0.000 0.216 221 P C 1.109 178.278 177.300 -0.219 0.000 1.153 221 P CA 1.794 64.621 63.100 -0.454 0.000 0.858 221 P CB -0.055 31.314 31.700 -0.553 0.000 0.789 222 E N 0.497 120.573 120.200 -0.207 0.000 2.284 222 E HA -0.210 4.138 4.350 -0.003 0.000 0.200 222 E C 2.124 178.663 176.600 -0.101 0.000 1.008 222 E CA 0.885 57.232 56.400 -0.089 0.000 0.829 222 E CB -1.423 28.253 29.700 -0.040 0.000 0.744 222 E HN 0.274 nan 8.360 nan 0.000 0.491 223 L N 0.000 121.069 121.223 -0.256 0.000 2.127 223 L HA -0.131 4.207 4.340 -0.003 0.000 0.211 223 L C 1.411 177.885 176.870 -0.659 0.000 1.089 223 L CA 1.278 55.704 54.840 -0.691 0.000 0.757 223 L CB -0.111 41.203 42.059 -1.241 0.000 0.899 223 L HN -0.027 nan 8.230 nan 0.000 0.434 224 F N -0.579 119.254 119.950 -0.195 0.000 2.713 224 F HA 0.219 4.744 4.527 -0.003 0.000 0.294 224 F C 1.201 176.929 175.800 -0.120 0.000 1.152 224 F CA -0.116 57.790 58.000 -0.158 0.000 1.385 224 F CB -0.037 38.869 39.000 -0.157 0.000 0.981 224 F HN 0.154 nan 8.300 nan 0.000 0.514 225 Q N -0.665 119.131 119.800 -0.006 0.000 2.093 225 Q HA 0.254 4.592 4.340 -0.003 0.000 0.217 225 Q C 1.451 177.436 176.000 -0.026 0.000 0.785 225 Q CA 0.325 56.123 55.803 -0.008 0.000 1.038 225 Q CB 1.336 30.064 28.738 -0.017 0.000 1.190 225 Q HN 0.430 nan 8.270 nan 0.000 0.468 226 G N 2.148 110.920 108.800 -0.045 0.000 2.187 226 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.261 226 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.261 226 G C 0.573 175.453 174.900 -0.034 0.000 1.000 226 G CA 1.195 46.269 45.100 -0.045 0.000 0.718 226 G HN 0.222 nan 8.290 nan 0.000 0.519 227 K N 0.255 120.638 120.400 -0.029 0.000 3.044 227 K HA 0.570 4.888 4.320 -0.003 0.000 0.336 227 K C 1.050 177.646 176.600 -0.007 0.000 1.014 227 K CA 0.768 57.045 56.287 -0.017 0.000 1.380 227 K CB 0.083 32.574 32.500 -0.016 0.000 1.480 227 K HN 0.435 nan 8.250 nan 0.000 0.595 228 K N 1.047 121.447 120.400 0.001 0.000 2.244 228 K HA 0.189 4.507 4.320 -0.003 0.000 0.260 228 K C -1.352 175.273 176.600 0.043 0.000 0.951 228 K CA -0.294 55.999 56.287 0.011 0.000 0.826 228 K CB 0.641 33.134 32.500 -0.011 0.000 1.108 228 K HN 0.595 nan 8.250 nan 0.000 0.433 229 Y N 3.669 123.914 120.300 -0.092 0.000 2.793 229 Y HA 0.224 4.773 4.550 -0.003 0.000 0.374 229 Y C -0.562 175.286 175.900 -0.087 0.000 1.135 229 Y CA -0.662 57.373 58.100 -0.109 0.000 1.451 229 Y CB 0.302 38.677 38.460 -0.142 0.000 1.541 229 Y HN 0.896 nan 8.280 nan 0.000 0.546 230 D N 0.108 120.398 120.400 -0.183 0.000 2.744 230 D HA 0.711 5.349 4.640 -0.003 0.000 0.304 230 D C -0.136 176.044 176.300 -0.200 0.000 1.179 230 D CA -0.403 53.479 54.000 -0.198 0.000 1.024 230 D CB 1.410 42.152 40.800 -0.096 0.000 1.453 230 D HN 0.527 nan 8.370 nan 0.000 0.529 231 G N -0.154 108.545 108.800 -0.168 0.000 2.712 231 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.686 231 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.686 231 G C -2.098 172.688 174.900 -0.190 0.000 1.181 231 G CA -0.344 44.664 45.100 -0.153 0.000 0.762 231 G HN 0.449 nan 8.290 nan 0.000 0.641 232 P HA -0.089 nan 4.420 nan 0.000 0.221 232 P C 1.268 178.547 177.300 -0.036 0.000 1.145 232 P CA 1.609 64.514 63.100 -0.324 0.000 0.795 232 P CB 0.164 31.603 31.700 -0.435 0.000 0.775 233 E N 0.001 120.183 120.200 -0.030 0.000 2.118 233 E HA -0.119 4.229 4.350 -0.003 0.000 0.195 233 E C 2.145 178.795 176.600 0.084 0.000 0.992 233 E CA 0.877 57.306 56.400 0.049 0.000 0.804 233 E CB -1.360 28.346 29.700 0.011 0.000 0.741 233 E HN 0.091 nan 8.360 nan 0.000 0.458 234 V N 1.619 121.500 119.914 -0.055 0.000 2.295 234 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 234 V C 1.576 177.748 176.094 0.130 0.000 1.049 234 V CA 2.069 64.308 62.300 -0.102 0.000 1.024 234 V CB -0.486 31.022 31.823 -0.524 0.000 0.648 234 V HN 0.222 nan 8.190 nan 0.000 0.447 235 D N -0.058 120.437 120.400 0.158 0.000 2.144 235 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 235 D C 2.149 178.668 176.300 0.364 0.000 0.984 235 D CA 1.140 55.324 54.000 0.306 0.000 0.834 235 D CB -0.238 40.857 40.800 0.491 0.000 0.955 235 D HN 0.324 nan 8.370 nan 0.000 0.465 236 V N 0.837 120.978 119.914 0.378 0.000 2.343 236 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 236 V C 2.192 178.599 176.094 0.522 0.000 1.051 236 V CA 1.278 63.852 62.300 0.456 0.000 1.036 236 V CB -0.488 31.556 31.823 0.368 0.000 0.654 236 V HN 0.403 nan 8.190 nan 0.000 0.451 237 W N 1.111 122.566 121.300 0.258 0.000 2.335 237 W HA -0.230 4.427 4.660 -0.004 0.000 0.311 237 W C 2.504 179.136 176.519 0.189 0.000 1.213 237 W CA 2.182 59.656 57.345 0.215 0.000 1.274 237 W CB -0.509 29.032 29.460 0.134 0.000 1.148 237 W HN 0.324 nan 8.180 nan 0.000 0.498 238 S N 1.335 117.300 115.700 0.440 0.000 2.370 238 S HA -0.227 4.241 4.470 -0.003 0.000 0.226 238 S C 1.708 176.427 174.600 0.199 0.000 1.033 238 S CA 1.548 59.966 58.200 0.363 0.000 1.011 238 S CB -0.786 62.658 63.200 0.405 0.000 0.852 238 S HN 0.138 nan 8.310 nan 0.000 0.457 239 L N 1.702 123.022 121.223 0.162 0.000 2.187 239 L HA -0.017 4.321 4.340 -0.003 0.000 0.213 239 L C 2.371 179.034 176.870 -0.346 0.000 1.100 239 L CA 1.501 56.356 54.840 0.026 0.000 0.765 239 L CB -1.400 40.713 42.059 0.091 0.000 0.904 239 L HN 0.380 nan 8.230 nan 0.000 0.437 240 G N -1.806 106.733 108.800 -0.435 0.000 2.408 240 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.217 240 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.217 240 G C 1.582 176.205 174.900 -0.462 0.000 1.150 240 G CA 0.874 45.623 45.100 -0.584 0.000 0.776 240 G HN 0.287 nan 8.290 nan 0.000 0.542 241 V N 0.969 120.660 119.914 -0.371 0.000 2.427 241 V HA -0.083 4.035 4.120 -0.003 0.000 0.248 241 V C 2.718 178.715 176.094 -0.162 0.000 1.051 241 V CA 1.237 63.341 62.300 -0.325 0.000 1.048 241 V CB -0.277 31.342 31.823 -0.341 0.000 0.666 241 V HN 0.374 nan 8.190 nan 0.000 0.456 242 I N -0.685 119.875 120.570 -0.017 0.000 2.252 242 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 242 I C 2.370 178.436 176.117 -0.086 0.000 1.102 242 I CA 1.260 62.625 61.300 0.109 0.000 1.385 242 I CB -0.275 37.865 38.000 0.233 0.000 1.064 242 I HN 0.246 nan 8.210 nan 0.000 0.414 243 L N -0.160 120.841 121.223 -0.370 0.000 2.013 243 L HA -0.322 4.016 4.340 -0.003 0.000 0.212 243 L C 2.716 179.364 176.870 -0.370 0.000 1.073 243 L CA 1.955 56.377 54.840 -0.697 0.000 0.753 243 L CB -0.474 40.995 42.059 -0.985 0.000 0.890 243 L HN 0.260 nan 8.230 nan 0.000 0.432 244 Y N 0.816 120.886 120.300 -0.384 0.000 2.128 244 Y HA -0.358 4.190 4.550 -0.004 0.000 0.284 244 Y C 2.906 178.714 175.900 -0.154 0.000 1.154 244 Y CA 2.598 60.520 58.100 -0.296 0.000 1.149 244 Y CB -0.402 37.834 38.460 -0.373 0.000 0.976 244 Y HN 0.433 nan 8.280 nan 0.000 0.505 245 T N -1.734 112.877 114.554 0.095 0.000 2.788 245 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 245 T C 1.941 176.678 174.700 0.063 0.000 1.044 245 T CA 1.671 63.870 62.100 0.165 0.000 1.139 245 T CB -0.925 68.152 68.868 0.349 0.000 0.867 245 T HN 0.395 nan 8.240 nan 0.000 0.454 246 L N 1.521 122.749 121.223 0.008 0.000 2.046 246 L HA -0.029 4.309 4.340 -0.003 0.000 0.208 246 L C 3.009 179.872 176.870 -0.011 0.000 1.077 246 L CA 1.497 56.346 54.840 0.014 0.000 0.747 246 L CB -0.660 41.396 42.059 -0.004 0.000 0.896 246 L HN 0.363 nan 8.230 nan 0.000 0.432 247 V N -4.879 114.982 119.914 -0.088 0.000 3.354 247 V HA 0.027 4.145 4.120 -0.003 0.000 0.258 247 V C 2.176 178.243 176.094 -0.045 0.000 1.159 247 V CA 1.129 63.395 62.300 -0.056 0.000 1.125 247 V CB 0.167 31.930 31.823 -0.099 0.000 0.774 247 V HN 0.465 nan 8.190 nan 0.000 0.464 248 S N -0.146 115.466 115.700 -0.147 0.000 2.527 248 S HA 0.424 4.892 4.470 -0.003 0.000 0.227 248 S C 1.866 176.454 174.600 -0.020 0.000 1.059 248 S CA 1.050 59.195 58.200 -0.092 0.000 0.919 248 S CB 0.409 63.350 63.200 -0.431 0.000 0.805 248 S HN 1.754 nan 8.310 nan 0.000 0.500 249 G N 1.104 109.894 108.800 -0.018 0.000 2.143 249 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.249 249 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.249 249 G C 0.198 175.107 174.900 0.015 0.000 0.981 249 G CA 0.652 45.735 45.100 -0.029 0.000 0.665 249 G HN 1.665 nan 8.290 nan 0.000 0.528 250 S N -1.598 114.187 115.700 0.143 0.000 2.819 250 S HA 0.838 5.306 4.470 -0.003 0.000 0.299 250 S C -0.503 174.309 174.600 0.353 0.000 1.192 250 S CA -1.062 57.294 58.200 0.261 0.000 0.847 250 S CB 1.937 65.243 63.200 0.177 0.000 1.224 250 S HN 0.695 nan 8.310 nan 0.000 0.537 251 L N 1.848 123.201 121.223 0.217 0.000 2.325 251 L HA 0.476 4.814 4.340 -0.003 0.000 0.279 251 L C -1.369 175.300 176.870 -0.336 0.000 1.054 251 L CA -2.272 52.556 54.840 -0.021 0.000 0.804 251 L CB 1.805 43.804 42.059 -0.101 0.000 1.200 251 L HN 0.602 nan 8.230 nan 0.000 0.436 252 P HA -0.047 nan 4.420 nan 0.000 0.218 252 P C -0.249 176.320 177.300 -1.218 0.000 1.152 252 P CA 1.120 63.276 63.100 -1.574 0.000 0.826 252 P CB 0.237 30.616 31.700 -2.202 0.000 0.790 253 F N -0.225 119.558 119.950 -0.279 0.000 2.507 253 F HA 0.628 5.153 4.527 -0.004 0.000 0.325 253 F C 0.326 176.072 175.800 -0.091 0.000 1.116 253 F CA -0.831 57.095 58.000 -0.123 0.000 0.930 253 F CB 1.524 40.504 39.000 -0.034 0.000 1.146 253 F HN -0.244 nan 8.300 nan 0.000 0.447 254 D N 0.154 120.609 120.400 0.091 0.000 2.677 254 D HA 0.780 5.418 4.640 -0.003 0.000 0.298 254 D C -0.814 175.512 176.300 0.043 0.000 1.250 254 D CA -0.371 53.659 54.000 0.051 0.000 0.888 254 D CB 2.585 43.397 40.800 0.019 0.000 1.397 254 D HN 0.831 nan 8.370 nan 0.000 0.461 255 G N -0.075 108.741 108.800 0.027 0.000 0.000 255 G HA2 0.218 4.176 3.960 -0.003 0.000 0.000 255 G HA3 0.218 4.176 3.960 -0.003 0.000 0.000 255 G C -0.416 174.491 174.900 0.011 0.000 0.000 255 G CA -0.343 44.765 45.100 0.012 0.000 0.000 255 G HN 0.211 nan 8.290 nan 0.000 0.000 256 Q N -0.580 119.222 119.800 0.004 0.000 2.432 256 Q HA 0.079 4.417 4.340 -0.003 0.000 0.205 256 Q C 0.552 176.553 176.000 0.002 0.000 0.945 256 Q CA 1.050 56.857 55.803 0.006 0.000 0.924 256 Q CB 0.233 28.973 28.738 0.004 0.000 1.016 256 Q HN 0.750 nan 8.270 nan 0.000 0.503 257 N N -2.765 115.930 118.700 -0.008 0.000 2.927 257 N HA 0.097 4.835 4.740 -0.003 0.000 0.248 257 N C 0.106 175.598 175.510 -0.029 0.000 1.443 257 N CA -0.634 52.407 53.050 -0.014 0.000 0.870 257 N CB 0.069 38.544 38.487 -0.021 0.000 1.444 257 N HN -0.323 nan 8.380 nan 0.000 0.519 258 L N 0.117 121.320 121.223 -0.033 0.000 1.997 258 L HA -0.190 4.147 4.340 -0.003 0.000 0.216 258 L C 2.885 179.673 176.870 -0.137 0.000 1.074 258 L CA 2.929 57.735 54.840 -0.057 0.000 0.763 258 L CB -1.852 40.188 42.059 -0.031 0.000 0.890 258 L HN 0.953 nan 8.230 nan 0.000 0.434 259 K N -0.484 119.844 120.400 -0.120 0.000 2.034 259 K HA -0.260 4.058 4.320 -0.003 0.000 0.214 259 K C 2.146 178.650 176.600 -0.159 0.000 1.051 259 K CA 2.044 58.241 56.287 -0.150 0.000 0.931 259 K CB -1.126 31.315 32.500 -0.098 0.000 0.715 259 K HN 0.556 nan 8.250 nan 0.000 0.446 260 E N -0.188 119.951 120.200 -0.101 0.000 2.058 260 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 260 E C 2.117 178.666 176.600 -0.085 0.000 0.997 260 E CA 0.999 57.355 56.400 -0.073 0.000 0.801 260 E CB -0.087 29.590 29.700 -0.038 0.000 0.746 260 E HN 0.399 nan 8.360 nan 0.000 0.450 261 L N 1.245 122.413 121.223 -0.092 0.000 1.990 261 L HA -0.268 4.070 4.340 -0.003 0.000 0.213 261 L C 2.619 179.348 176.870 -0.234 0.000 1.072 261 L CA 1.943 56.730 54.840 -0.087 0.000 0.755 261 L CB -0.656 41.378 42.059 -0.041 0.000 0.889 261 L HN 0.186 nan 8.230 nan 0.000 0.432 262 R N -0.003 120.198 120.500 -0.498 0.000 2.094 262 R HA -0.287 4.051 4.340 -0.003 0.000 0.239 262 R C 2.199 178.243 176.300 -0.426 0.000 1.137 262 R CA 2.301 57.883 56.100 -0.864 0.000 0.943 262 R CB -0.359 29.302 30.300 -1.065 0.000 0.850 262 R HN 0.468 nan 8.270 nan 0.000 0.433 263 E N -0.177 119.865 120.200 -0.262 0.000 2.130 263 E HA -0.234 4.114 4.350 -0.003 0.000 0.196 263 E C 2.115 178.673 176.600 -0.069 0.000 0.998 263 E CA 1.687 58.004 56.400 -0.139 0.000 0.806 263 E CB 0.107 29.751 29.700 -0.093 0.000 0.738 263 E HN 0.342 nan 8.360 nan 0.000 0.459 264 R N -0.675 119.808 120.500 -0.030 0.000 2.093 264 R HA -0.013 4.325 4.340 -0.003 0.000 0.224 264 R C 2.398 178.752 176.300 0.090 0.000 1.101 264 R CA 0.935 57.101 56.100 0.111 0.000 0.979 264 R CB 0.002 30.417 30.300 0.192 0.000 0.877 264 R HN 0.075 nan 8.270 nan 0.000 0.441 265 V N 1.518 121.347 119.914 -0.143 0.000 2.295 265 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 265 V C 2.255 178.191 176.094 -0.263 0.000 1.049 265 V CA 1.655 63.685 62.300 -0.451 0.000 1.024 265 V CB -0.386 31.272 31.823 -0.275 0.000 0.648 265 V HN 0.286 nan 8.190 nan 0.000 0.447 266 L N -0.377 120.749 121.223 -0.161 0.000 2.083 266 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 266 L C 2.740 179.598 176.870 -0.021 0.000 1.083 266 L CA 1.769 56.552 54.840 -0.094 0.000 0.752 266 L CB -0.616 41.388 42.059 -0.092 0.000 0.899 266 L HN 0.281 nan 8.230 nan 0.000 0.433 267 R N 0.495 121.004 120.500 0.014 0.000 2.092 267 R HA -0.118 4.220 4.340 -0.003 0.000 0.231 267 R C 1.439 177.830 176.300 0.152 0.000 1.119 267 R CA 1.086 57.229 56.100 0.071 0.000 0.970 267 R CB -0.182 30.164 30.300 0.078 0.000 0.864 267 R HN 0.443 nan 8.270 nan 0.000 0.440 268 G N -0.722 108.216 108.800 0.230 0.000 2.168 268 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.257 268 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.257 268 G C -0.065 175.193 174.900 0.595 0.000 0.997 268 G CA 0.899 46.264 45.100 0.441 0.000 0.708 268 G HN 0.730 nan 8.290 nan 0.000 0.520 269 K N -0.676 119.993 120.400 0.448 0.000 2.118 269 K HA 0.951 5.269 4.320 -0.003 0.000 0.254 269 K C -0.376 176.366 176.600 0.236 0.000 0.961 269 K CA -0.071 56.333 56.287 0.194 0.000 0.876 269 K CB 1.325 33.855 32.500 0.051 0.000 1.077 269 K HN 1.729 nan 8.250 nan 0.000 0.440 270 Y N -2.256 118.002 120.300 -0.070 0.000 2.604 270 Y HA 0.558 5.105 4.550 -0.003 0.000 0.331 270 Y C -0.385 175.430 175.900 -0.142 0.000 1.158 270 Y CA -1.441 56.502 58.100 -0.262 0.000 1.056 270 Y CB 1.215 39.299 38.460 -0.627 0.000 1.330 270 Y HN 0.757 nan 8.280 nan 0.000 0.457 271 R N 2.357 122.871 120.500 0.023 0.000 2.442 271 R HA 0.444 4.782 4.340 -0.003 0.000 0.291 271 R C -1.102 175.241 176.300 0.071 0.000 1.069 271 R CA -0.306 55.794 56.100 0.000 0.000 1.022 271 R CB 0.398 30.684 30.300 -0.023 0.000 0.976 271 R HN 0.698 nan 8.270 nan 0.000 0.443 272 I N 7.826 128.354 120.570 -0.071 0.000 2.307 272 I HA 0.257 4.425 4.170 -0.003 0.000 0.287 272 I C -1.849 174.102 176.117 -0.276 0.000 1.054 272 I CA -2.953 58.278 61.300 -0.114 0.000 1.218 272 I CB 0.520 38.461 38.000 -0.099 0.000 1.398 272 I HN 0.629 nan 8.210 nan 0.000 0.475 273 P HA 0.070 nan 4.420 nan 0.000 0.267 273 P C 0.835 177.734 177.300 -0.668 0.000 1.200 273 P CA -0.098 62.516 63.100 -0.810 0.000 0.772 273 P CB 0.555 31.472 31.700 -1.306 0.000 0.855 274 F N 0.718 120.441 119.950 -0.379 0.000 2.120 274 F HA -0.203 4.321 4.527 -0.004 0.000 0.300 274 F C 2.306 178.020 175.800 -0.145 0.000 1.095 274 F CA 1.545 59.434 58.000 -0.186 0.000 1.249 274 F CB -2.319 36.642 39.000 -0.065 0.000 0.995 274 F HN 0.407 nan 8.300 nan 0.000 0.480 275 Y N -1.357 119.031 120.300 0.146 0.000 2.616 275 Y HA 0.144 4.692 4.550 -0.004 0.000 0.296 275 Y C 1.121 177.050 175.900 0.047 0.000 1.154 275 Y CA -0.698 57.454 58.100 0.087 0.000 1.325 275 Y CB -1.182 37.310 38.460 0.054 0.000 1.007 275 Y HN 0.094 nan 8.280 nan 0.000 0.542 276 M N 2.758 122.319 119.600 -0.065 0.000 2.105 276 M HA 0.231 4.709 4.480 -0.003 0.000 0.350 276 M C 0.273 176.594 176.300 0.035 0.000 1.308 276 M CA -0.440 54.854 55.300 -0.009 0.000 1.108 276 M CB 0.473 32.965 32.600 -0.179 0.000 1.622 276 M HN 0.399 nan 8.290 nan 0.000 0.468 277 S N 2.910 118.672 115.700 0.103 0.000 2.558 277 S HA -0.026 4.442 4.470 -0.003 0.000 0.291 277 S C 1.281 175.921 174.600 0.067 0.000 1.306 277 S CA 0.161 58.433 58.200 0.119 0.000 1.056 277 S CB 0.630 63.964 63.200 0.223 0.000 0.836 277 S HN 0.876 nan 8.310 nan 0.000 0.504 278 T N -0.571 114.025 114.554 0.069 0.000 2.962 278 T HA -0.114 4.234 4.350 -0.003 0.000 0.270 278 T C 1.025 175.756 174.700 0.052 0.000 1.088 278 T CA 1.315 63.441 62.100 0.045 0.000 1.127 278 T CB -0.518 68.377 68.868 0.044 0.000 0.883 278 T HN 0.619 nan 8.240 nan 0.000 0.493 279 D N 0.615 121.081 120.400 0.110 0.000 2.084 279 D HA -0.066 4.572 4.640 -0.003 0.000 0.194 279 D C 2.391 178.683 176.300 -0.013 0.000 0.990 279 D CA 1.091 55.181 54.000 0.150 0.000 0.826 279 D CB -0.999 39.995 40.800 0.325 0.000 0.971 279 D HN 0.480 nan 8.370 nan 0.000 0.453 280 C N 1.335 120.509 119.300 -0.210 0.000 2.385 280 C HA -0.185 4.273 4.460 -0.003 0.000 0.275 280 C C 2.565 177.349 174.990 -0.343 0.000 1.207 280 C CA 1.524 60.120 59.018 -0.703 0.000 1.760 280 C CB -0.998 26.398 27.740 -0.573 0.000 2.051 280 C HN 0.376 nan 8.230 nan 0.000 0.467 281 E N 0.051 120.161 120.200 -0.151 0.000 2.097 281 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 281 E C 1.823 178.418 176.600 -0.009 0.000 1.000 281 E CA 1.732 58.100 56.400 -0.053 0.000 0.804 281 E CB -0.227 29.458 29.700 -0.025 0.000 0.740 281 E HN 0.674 nan 8.360 nan 0.000 0.454 282 N N 0.871 119.567 118.700 -0.006 0.000 2.142 282 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 282 N C 1.931 177.465 175.510 0.040 0.000 1.023 282 N CA 0.595 53.663 53.050 0.029 0.000 0.852 282 N CB -0.430 38.084 38.487 0.045 0.000 0.998 282 N HN 0.250 nan 8.380 nan 0.000 0.424 283 L N 0.973 122.204 121.223 0.013 0.000 2.046 283 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 283 L C 1.985 178.944 176.870 0.149 0.000 1.077 283 L CA 1.093 55.974 54.840 0.068 0.000 0.747 283 L CB -0.370 41.702 42.059 0.023 0.000 0.896 283 L HN 0.158 nan 8.230 nan 0.000 0.432 284 L N 0.650 121.914 121.223 0.069 0.000 2.083 284 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 284 L C 3.040 180.030 176.870 0.200 0.000 1.083 284 L CA 1.770 56.690 54.840 0.132 0.000 0.752 284 L CB -0.720 41.377 42.059 0.064 0.000 0.899 284 L HN 0.270 nan 8.230 nan 0.000 0.433 285 K N 0.005 120.503 120.400 0.164 0.000 2.362 285 K HA -0.092 4.226 4.320 -0.003 0.000 0.200 285 K C 2.014 178.683 176.600 0.114 0.000 1.046 285 K CA 0.878 57.260 56.287 0.159 0.000 0.952 285 K CB -0.590 31.975 32.500 0.110 0.000 0.753 285 K HN 0.344 nan 8.250 nan 0.000 0.466 286 R N -1.566 118.974 120.500 0.067 0.000 2.161 286 R HA 0.142 4.480 4.340 -0.003 0.000 0.213 286 R C 1.660 177.889 176.300 -0.119 0.000 1.055 286 R CA 1.066 57.134 56.100 -0.054 0.000 0.996 286 R CB -0.095 30.106 30.300 -0.164 0.000 0.901 286 R HN 0.539 nan 8.270 nan 0.000 0.456 287 F N 0.613 120.595 119.950 0.054 0.000 2.274 287 F HA 0.109 4.634 4.527 -0.004 0.000 0.288 287 F C 1.249 177.055 175.800 0.009 0.000 1.069 287 F CA 0.353 58.377 58.000 0.040 0.000 1.343 287 F CB 0.019 39.006 39.000 -0.022 0.000 1.089 287 F HN -0.202 nan 8.300 nan 0.000 0.517 288 L N 1.979 123.265 121.223 0.105 0.000 2.466 288 L HA 0.261 4.599 4.340 -0.003 0.000 0.248 288 L C -0.967 176.087 176.870 0.307 0.000 1.240 288 L CA -0.313 54.458 54.840 -0.114 0.000 1.180 288 L CB -0.377 41.458 42.059 -0.374 0.000 1.413 288 L HN -0.179 nan 8.230 nan 0.000 0.406 289 V N 2.515 122.697 119.914 0.447 0.000 2.350 289 V HA 0.172 4.290 4.120 -0.003 0.000 0.285 289 V C 1.183 177.511 176.094 0.391 0.000 1.014 289 V CA -0.464 62.044 62.300 0.348 0.000 0.831 289 V CB 1.847 33.800 31.823 0.218 0.000 1.000 289 V HN 0.580 nan 8.190 nan 0.000 0.433 290 L N 2.556 123.959 121.223 0.300 0.000 2.043 290 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 290 L C 1.545 178.446 176.870 0.051 0.000 1.075 290 L CA 1.317 56.234 54.840 0.130 0.000 0.752 290 L CB -0.223 41.890 42.059 0.089 0.000 0.891 290 L HN 0.635 nan 8.230 nan 0.000 0.432 291 N N 0.315 119.060 118.700 0.075 0.000 2.420 291 N HA 0.050 4.787 4.740 -0.003 0.000 0.262 291 N C -1.815 173.727 175.510 0.053 0.000 1.144 291 N CA -1.368 51.708 53.050 0.044 0.000 0.952 291 N CB 1.596 40.108 38.487 0.041 0.000 1.081 291 N HN -0.135 nan 8.380 nan 0.000 0.480 292 P HA -0.076 nan 4.420 nan 0.000 0.218 292 P C 1.204 178.524 177.300 0.033 0.000 1.148 292 P CA 0.976 64.093 63.100 0.027 0.000 0.822 292 P CB 0.342 32.035 31.700 -0.012 0.000 0.784 293 I N -0.623 119.961 120.570 0.023 0.000 2.315 293 I HA -0.178 3.989 4.170 -0.003 0.000 0.248 293 I C 2.513 178.649 176.117 0.031 0.000 1.117 293 I CA 2.040 63.352 61.300 0.021 0.000 1.404 293 I CB -1.117 36.891 38.000 0.014 0.000 1.071 293 I HN -0.126 nan 8.210 nan 0.000 0.419 294 K N 1.053 121.479 120.400 0.042 0.000 2.444 294 K HA 0.152 4.470 4.320 -0.003 0.000 0.193 294 K C 1.080 177.713 176.600 0.056 0.000 1.024 294 K CA 0.107 56.421 56.287 0.046 0.000 1.077 294 K CB -0.670 31.860 32.500 0.050 0.000 0.833 294 K HN 0.240 nan 8.250 nan 0.000 0.517 295 R N 0.461 121.005 120.500 0.073 0.000 2.537 295 R HA 0.207 4.545 4.340 -0.003 0.000 0.280 295 R C 0.746 177.063 176.300 0.029 0.000 1.058 295 R CA 0.207 56.356 56.100 0.082 0.000 1.057 295 R CB 0.745 31.131 30.300 0.142 0.000 0.973 295 R HN 0.418 nan 8.270 nan 0.000 0.438 296 G N 1.648 110.429 108.800 -0.031 0.000 2.484 296 G HA2 0.005 3.963 3.960 -0.003 0.000 0.235 296 G HA3 0.005 3.963 3.960 -0.003 0.000 0.235 296 G C 0.225 175.093 174.900 -0.054 0.000 1.282 296 G CA -0.378 44.673 45.100 -0.083 0.000 0.857 296 G HN 0.625 nan 8.290 nan 0.000 0.571 297 T N 0.657 115.195 114.554 -0.026 0.000 2.909 297 T HA 0.282 4.630 4.350 -0.003 0.000 0.289 297 T C 1.734 176.436 174.700 0.004 0.000 1.005 297 T CA -0.908 61.201 62.100 0.015 0.000 1.084 297 T CB 1.317 70.200 68.868 0.026 0.000 0.975 297 T HN 0.276 nan 8.240 nan 0.000 0.509 298 L N 0.973 122.232 121.223 0.060 0.000 2.079 298 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 298 L C 2.865 179.758 176.870 0.039 0.000 1.081 298 L CA 1.608 56.484 54.840 0.060 0.000 0.752 298 L CB -0.579 41.536 42.059 0.093 0.000 0.896 298 L HN 0.800 nan 8.230 nan 0.000 0.433 299 E N -0.474 119.753 120.200 0.044 0.000 2.106 299 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 299 E C 2.072 178.689 176.600 0.028 0.000 0.984 299 E CA 0.777 57.201 56.400 0.041 0.000 0.806 299 E CB -0.234 29.492 29.700 0.045 0.000 0.750 299 E HN 0.543 nan 8.360 nan 0.000 0.458 300 Q N 0.726 120.536 119.800 0.017 0.000 2.083 300 Q HA 0.045 4.383 4.340 -0.003 0.000 0.198 300 Q C 2.504 178.507 176.000 0.006 0.000 0.969 300 Q CA 0.625 56.434 55.803 0.010 0.000 0.838 300 Q CB -0.305 28.434 28.738 0.001 0.000 0.900 300 Q HN 0.349 nan 8.270 nan 0.000 0.436 301 I N 0.637 121.195 120.570 -0.020 0.000 2.423 301 I HA -0.275 3.893 4.170 -0.003 0.000 0.254 301 I C 2.251 178.404 176.117 0.059 0.000 1.151 301 I CA 0.907 62.193 61.300 -0.022 0.000 1.421 301 I CB -0.221 37.692 38.000 -0.144 0.000 1.079 301 I HN 0.190 nan 8.210 nan 0.000 0.431 302 M N -0.125 119.506 119.600 0.052 0.000 2.435 302 M HA -0.200 4.278 4.480 -0.003 0.000 0.262 302 M C 1.658 177.995 176.300 0.062 0.000 1.065 302 M CA 1.553 56.887 55.300 0.058 0.000 1.076 302 M CB -0.206 32.416 32.600 0.037 0.000 1.403 302 M HN 0.127 nan 8.290 nan 0.000 0.454 303 K N -0.328 120.107 120.400 0.060 0.000 2.404 303 K HA 0.060 4.378 4.320 -0.003 0.000 0.194 303 K C -0.108 176.541 176.600 0.082 0.000 1.023 303 K CA -0.084 56.238 56.287 0.059 0.000 1.094 303 K CB -0.081 32.446 32.500 0.044 0.000 0.841 303 K HN 0.257 nan 8.250 nan 0.000 0.523 304 D N 1.128 121.595 120.400 0.113 0.000 2.449 304 D HA -0.057 4.581 4.640 -0.003 0.000 0.236 304 D C 1.255 177.658 176.300 0.173 0.000 1.149 304 D CA 0.255 54.347 54.000 0.153 0.000 0.878 304 D CB 0.818 41.748 40.800 0.217 0.000 1.198 304 D HN -0.087 nan 8.370 nan 0.000 0.446 305 R N 2.375 122.979 120.500 0.174 0.000 2.083 305 R HA -0.174 4.164 4.340 -0.003 0.000 0.237 305 R C 1.782 178.210 176.300 0.214 0.000 1.137 305 R CA 1.442 57.641 56.100 0.165 0.000 0.951 305 R CB -0.326 30.064 30.300 0.150 0.000 0.851 305 R HN 0.728 nan 8.270 nan 0.000 0.434 306 W N 1.083 122.443 121.300 0.100 0.000 2.378 306 W HA -0.145 4.513 4.660 -0.003 0.000 0.313 306 W C 1.842 178.444 176.519 0.137 0.000 1.197 306 W CA 0.959 58.371 57.345 0.112 0.000 1.304 306 W CB -0.328 29.203 29.460 0.117 0.000 1.148 306 W HN -0.032 nan 8.180 nan 0.000 0.494 307 I N 1.316 122.155 120.570 0.449 0.000 2.381 307 I HA -0.335 3.833 4.170 -0.003 0.000 0.255 307 I C 1.009 177.160 176.117 0.056 0.000 1.140 307 I CA 1.731 63.203 61.300 0.287 0.000 1.404 307 I CB -0.887 37.302 38.000 0.315 0.000 1.075 307 I HN 0.216 nan 8.210 nan 0.000 0.433 308 N N 0.316 119.060 118.700 0.072 0.000 2.184 308 N HA 0.143 4.881 4.740 -0.003 0.000 0.206 308 N C 0.446 176.041 175.510 0.141 0.000 1.151 308 N CA 0.029 53.127 53.050 0.081 0.000 0.878 308 N CB 0.757 39.286 38.487 0.072 0.000 1.014 308 N HN 0.082 nan 8.380 nan 0.000 0.512 309 A N 0.317 123.163 122.820 0.044 0.000 2.524 309 A HA 0.442 4.760 4.320 -0.003 0.000 0.250 309 A C 1.391 178.949 177.584 -0.044 0.000 1.078 309 A CA 0.833 52.857 52.037 -0.021 0.000 0.761 309 A CB -0.330 18.595 19.000 -0.125 0.000 1.012 309 A HN 0.387 nan 8.150 nan 0.000 0.500 310 G N 1.853 110.596 108.800 -0.095 0.000 2.153 310 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.252 310 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.252 310 G C 0.217 174.876 174.900 -0.402 0.000 0.994 310 G CA 0.669 45.632 45.100 -0.229 0.000 0.698 310 G HN 1.155 nan 8.290 nan 0.000 0.521 311 H N -1.395 117.650 119.070 -0.041 0.000 2.767 311 H HA 0.442 4.995 4.556 -0.004 0.000 0.235 311 H C 1.741 177.060 175.328 -0.015 0.000 1.256 311 H CA 0.854 56.886 56.048 -0.027 0.000 0.957 311 H CB -0.116 29.631 29.762 -0.025 0.000 2.117 311 H HN 0.589 nan 8.280 nan 0.000 0.602 312 E N 1.481 121.716 120.200 0.059 0.000 2.164 312 E HA -0.272 4.076 4.350 -0.003 0.000 0.206 312 E C 1.743 178.368 176.600 0.041 0.000 1.032 312 E CA 2.171 58.596 56.400 0.041 0.000 0.832 312 E CB -0.569 29.140 29.700 0.015 0.000 0.742 312 E HN 0.743 nan 8.360 nan 0.000 0.460 313 E N 0.019 120.242 120.200 0.038 0.000 2.501 313 E HA 0.340 4.688 4.350 -0.003 0.000 0.201 313 E C 0.776 177.397 176.600 0.035 0.000 1.016 313 E CA 0.543 56.960 56.400 0.028 0.000 0.920 313 E CB 0.204 29.913 29.700 0.016 0.000 1.023 313 E HN 0.486 nan 8.360 nan 0.000 0.474 314 D N -0.212 120.225 120.400 0.062 0.000 2.945 314 D HA 0.084 4.722 4.640 -0.003 0.000 0.369 314 D C -0.264 176.068 176.300 0.053 0.000 1.294 314 D CA -0.377 53.663 54.000 0.066 0.000 0.778 314 D CB -0.153 40.711 40.800 0.106 0.000 1.188 314 D HN 0.343 nan 8.370 nan 0.000 0.479 315 E N 0.749 120.968 120.200 0.031 0.000 2.413 315 E HA 0.082 4.430 4.350 -0.003 0.000 0.263 315 E C -0.303 176.284 176.600 -0.021 0.000 1.015 315 E CA -0.644 55.762 56.400 0.010 0.000 0.916 315 E CB 0.669 30.381 29.700 0.020 0.000 0.947 315 E HN 0.250 nan 8.360 nan 0.000 0.440 316 L N 3.429 124.625 121.223 -0.045 0.000 2.490 316 L HA 0.246 4.584 4.340 -0.003 0.000 0.274 316 L C -0.190 176.679 176.870 -0.001 0.000 1.201 316 L CA 1.185 56.002 54.840 -0.038 0.000 0.869 316 L CB 0.048 42.082 42.059 -0.043 0.000 1.123 316 L HN 0.619 nan 8.230 nan 0.000 0.484 317 K N 4.613 125.019 120.400 0.010 0.000 2.532 317 K HA 0.751 5.069 4.320 -0.003 0.000 0.265 317 K C -2.851 173.777 176.600 0.046 0.000 0.948 317 K CA -1.355 54.943 56.287 0.019 0.000 0.842 317 K CB 0.322 32.822 32.500 0.000 0.000 1.392 317 K HN 0.474 nan 8.250 nan 0.000 0.436 318 P HA 0.137 nan 4.420 nan 0.000 0.266 318 P C -0.433 176.945 177.300 0.129 0.000 1.193 318 P CA -0.276 62.889 63.100 0.109 0.000 0.770 318 P CB 0.060 31.816 31.700 0.094 0.000 0.836 319 F N 3.273 123.254 119.950 0.052 0.000 2.496 319 F HA 0.222 4.749 4.527 0.001 0.000 0.344 319 F C -0.071 175.749 175.800 0.033 0.000 1.155 319 F CA 0.335 58.332 58.000 -0.004 0.000 1.302 319 F CB 0.577 39.542 39.000 -0.058 0.000 1.159 319 F HN -0.023 nan 8.300 nan 0.000 0.595 320 V N 5.355 124.813 119.914 -0.761 0.000 2.398 320 V HA 0.137 4.255 4.120 -0.003 0.000 0.282 320 V C -0.349 175.383 176.094 -0.603 0.000 1.014 320 V CA -1.020 61.025 62.300 -0.424 0.000 0.838 320 V CB 1.139 32.785 31.823 -0.295 0.000 1.018 320 V HN 0.731 nan 8.190 nan 0.000 0.432 321 E N 6.973 127.112 120.200 -0.100 0.000 2.493 321 E HA 0.130 4.478 4.350 -0.003 0.000 0.255 321 E C -1.957 174.619 176.600 -0.039 0.000 0.999 321 E CA -0.910 55.535 56.400 0.076 0.000 0.934 321 E CB 0.808 30.680 29.700 0.288 0.000 0.940 321 E HN 0.501 nan 8.360 nan 0.000 0.473 322 P HA 0.156 nan 4.420 nan 0.000 0.278 322 P C -0.895 176.415 177.300 0.016 0.000 1.258 322 P CA -0.257 62.818 63.100 -0.043 0.000 0.811 322 P CB 0.655 32.322 31.700 -0.056 0.000 1.063 323 E N 1.524 121.731 120.200 0.013 0.000 2.376 323 E HA 0.099 4.447 4.350 -0.003 0.000 0.266 323 E C -0.119 176.503 176.600 0.037 0.000 1.009 323 E CA -0.568 55.849 56.400 0.028 0.000 0.902 323 E CB -0.217 29.494 29.700 0.017 0.000 0.972 323 E HN 0.561 nan 8.360 nan 0.000 0.439 324 L N 2.871 124.124 121.223 0.050 0.000 2.513 324 L HA 0.106 4.444 4.340 -0.003 0.000 0.272 324 L C 0.110 177.020 176.870 0.068 0.000 1.187 324 L CA 0.097 54.978 54.840 0.068 0.000 0.895 324 L CB 1.047 43.148 42.059 0.071 0.000 1.147 324 L HN 0.653 nan 8.230 nan 0.000 0.483 325 D N 5.446 125.904 120.400 0.096 0.000 2.344 325 D HA 0.045 4.683 4.640 -0.003 0.000 0.253 325 D C 0.759 177.161 176.300 0.170 0.000 1.255 325 D CA -0.250 53.813 54.000 0.105 0.000 0.894 325 D CB 0.625 41.486 40.800 0.102 0.000 1.067 325 D HN 0.540 nan 8.370 nan 0.000 0.492 326 I N 1.031 121.629 120.570 0.046 0.000 3.855 326 I HA 0.155 4.323 4.170 -0.003 0.000 0.327 326 I C 0.119 176.171 176.117 -0.108 0.000 1.359 326 I CA -0.417 60.813 61.300 -0.117 0.000 1.142 326 I CB -0.901 36.980 38.000 -0.199 0.000 1.041 326 I HN 0.043 nan 8.210 nan 0.000 0.403 327 S N 0.350 116.077 115.700 0.045 0.000 2.843 327 S HA 0.183 4.651 4.470 -0.003 0.000 0.249 327 S C 0.197 174.854 174.600 0.096 0.000 1.047 327 S CA -0.442 57.781 58.200 0.038 0.000 1.042 327 S CB -0.058 63.152 63.200 0.017 0.000 0.936 327 S HN 0.380 nan 8.310 nan 0.000 0.531 328 D N 2.457 122.980 120.400 0.204 0.000 2.383 328 D HA 0.141 4.779 4.640 -0.003 0.000 0.245 328 D C 1.161 177.540 176.300 0.133 0.000 1.263 328 D CA 0.042 54.136 54.000 0.157 0.000 0.936 328 D CB 0.577 41.461 40.800 0.141 0.000 1.053 328 D HN -0.032 nan 8.370 nan 0.000 0.507 329 Q N 3.175 123.019 119.800 0.075 0.000 2.135 329 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 329 Q C 2.114 178.146 176.000 0.054 0.000 0.981 329 Q CA 1.794 57.631 55.803 0.058 0.000 0.856 329 Q CB -0.429 28.330 28.738 0.035 0.000 0.902 329 Q HN 0.669 nan 8.270 nan 0.000 0.425 330 K N 1.258 121.682 120.400 0.040 0.000 2.009 330 K HA -0.183 4.135 4.320 -0.003 0.000 0.210 330 K C 2.065 178.684 176.600 0.031 0.000 1.049 330 K CA 1.718 58.020 56.287 0.025 0.000 0.929 330 K CB -0.774 31.730 32.500 0.008 0.000 0.714 330 K HN 0.268 nan 8.250 nan 0.000 0.440 331 R N -0.422 120.097 120.500 0.033 0.000 2.091 331 R HA 0.029 4.367 4.340 -0.003 0.000 0.238 331 R C 2.538 178.904 176.300 0.109 0.000 1.136 331 R CA 1.683 57.806 56.100 0.038 0.000 0.959 331 R CB -0.612 29.655 30.300 -0.056 0.000 0.856 331 R HN 0.503 nan 8.270 nan 0.000 0.437 332 I N 0.930 121.585 120.570 0.141 0.000 2.226 332 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 332 I C 1.666 177.832 176.117 0.081 0.000 1.100 332 I CA 1.228 62.597 61.300 0.115 0.000 1.374 332 I CB -0.309 37.739 38.000 0.080 0.000 1.057 332 I HN 0.116 nan 8.210 nan 0.000 0.413 333 D N 1.029 121.467 120.400 0.063 0.000 2.117 333 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 333 D C 2.268 178.600 176.300 0.054 0.000 0.987 333 D CA 1.411 55.440 54.000 0.050 0.000 0.829 333 D CB -0.255 40.566 40.800 0.035 0.000 0.961 333 D HN 0.338 nan 8.370 nan 0.000 0.460 334 I N 0.641 121.243 120.570 0.053 0.000 2.151 334 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 334 I C 2.594 178.764 176.117 0.087 0.000 1.080 334 I CA 1.019 62.351 61.300 0.054 0.000 1.339 334 I CB -0.199 37.825 38.000 0.041 0.000 1.039 334 I HN -0.025 nan 8.210 nan 0.000 0.409 335 M N -0.340 119.329 119.600 0.116 0.000 2.117 335 M HA -0.181 4.297 4.480 -0.003 0.000 0.262 335 M C 2.362 178.801 176.300 0.232 0.000 1.065 335 M CA 1.486 56.904 55.300 0.197 0.000 1.114 335 M CB -0.312 32.370 32.600 0.136 0.000 1.361 335 M HN 0.106 nan 8.290 nan 0.000 0.408 336 V N 0.107 120.106 119.914 0.143 0.000 2.407 336 V HA -0.186 3.932 4.120 -0.003 0.000 0.248 336 V C 2.551 178.686 176.094 0.068 0.000 1.055 336 V CA 2.064 64.429 62.300 0.109 0.000 1.049 336 V CB -1.637 30.228 31.823 0.069 0.000 0.662 336 V HN 0.643 nan 8.190 nan 0.000 0.455 337 G N -0.204 108.630 108.800 0.057 0.000 2.485 337 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.221 337 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.221 337 G C 1.442 176.350 174.900 0.014 0.000 1.115 337 G CA 1.071 46.189 45.100 0.029 0.000 0.751 337 G HN 0.528 nan 8.290 nan 0.000 0.567 338 M N -0.089 119.533 119.600 0.038 0.000 2.561 338 M HA 0.281 4.759 4.480 -0.003 0.000 0.238 338 M C 1.737 177.943 176.300 -0.156 0.000 1.131 338 M CA 0.748 56.032 55.300 -0.026 0.000 1.046 338 M CB 0.623 33.255 32.600 0.054 0.000 1.532 338 M HN 0.336 nan 8.290 nan 0.000 0.497 339 G N -0.216 108.521 108.800 -0.106 0.000 2.184 339 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.206 339 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.206 339 G C -0.398 174.404 174.900 -0.163 0.000 0.995 339 G CA -0.710 44.295 45.100 -0.159 0.000 0.651 339 G HN 0.376 nan 8.290 nan 0.000 0.511 340 Y N 1.878 122.177 120.300 -0.001 0.000 2.304 340 Y HA 0.559 5.108 4.550 -0.003 0.000 0.328 340 Y C 1.168 177.068 175.900 0.000 0.000 1.123 340 Y CA -0.083 58.018 58.100 0.002 0.000 1.218 340 Y CB 1.479 39.945 38.460 0.010 0.000 1.207 340 Y HN 0.266 nan 8.280 nan 0.000 0.495 341 S N 3.945 119.743 115.700 0.163 0.000 2.531 341 S HA -0.010 4.458 4.470 -0.003 0.000 0.279 341 S C 1.144 175.790 174.600 0.075 0.000 1.305 341 S CA -0.829 57.424 58.200 0.089 0.000 1.058 341 S CB 0.697 63.932 63.200 0.059 0.000 0.899 341 S HN 0.781 nan 8.310 nan 0.000 0.493 342 Q N 3.571 123.401 119.800 0.049 0.000 2.231 342 Q HA -0.325 4.013 4.340 -0.003 0.000 0.217 342 Q C 1.485 177.485 176.000 -0.001 0.000 1.013 342 Q CA 2.606 58.422 55.803 0.021 0.000 0.917 342 Q CB -0.842 27.906 28.738 0.017 0.000 0.968 342 Q HN 1.075 nan 8.270 nan 0.000 0.414 343 E N 0.855 121.057 120.200 0.003 0.000 2.290 343 E HA -0.062 4.286 4.350 -0.003 0.000 0.197 343 E C 1.837 178.429 176.600 -0.014 0.000 0.948 343 E CA 0.523 56.917 56.400 -0.010 0.000 0.895 343 E CB -0.227 29.471 29.700 -0.005 0.000 0.865 343 E HN 0.616 nan 8.360 nan 0.000 0.486 344 E N 1.865 122.069 120.200 0.007 0.000 2.204 344 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 344 E C 2.050 178.631 176.600 -0.032 0.000 0.990 344 E CA 1.023 57.428 56.400 0.008 0.000 0.821 344 E CB -0.439 29.293 29.700 0.054 0.000 0.750 344 E HN 0.358 nan 8.360 nan 0.000 0.477 345 I N 0.709 121.248 120.570 -0.051 0.000 2.202 345 I HA -0.250 3.918 4.170 -0.003 0.000 0.242 345 I C 2.514 178.542 176.117 -0.148 0.000 1.091 345 I CA 1.202 62.425 61.300 -0.129 0.000 1.368 345 I CB -0.194 37.728 38.000 -0.130 0.000 1.058 345 I HN 0.089 nan 8.210 nan 0.000 0.410 346 Q N 0.432 120.167 119.800 -0.108 0.000 2.084 346 Q HA -0.193 4.144 4.340 -0.003 0.000 0.202 346 Q C 2.081 178.026 176.000 -0.092 0.000 0.978 346 Q CA 1.288 57.026 55.803 -0.109 0.000 0.844 346 Q CB -0.278 28.414 28.738 -0.078 0.000 0.898 346 Q HN 0.272 nan 8.270 nan 0.000 0.426 347 E N -0.215 119.946 120.200 -0.064 0.000 2.048 347 E HA -0.178 4.170 4.350 -0.003 0.000 0.202 347 E C 2.004 178.566 176.600 -0.062 0.000 1.021 347 E CA 1.673 58.044 56.400 -0.048 0.000 0.825 347 E CB -0.204 29.480 29.700 -0.027 0.000 0.756 347 E HN 0.244 nan 8.360 nan 0.000 0.454 348 S N 0.289 115.942 115.700 -0.078 0.000 2.368 348 S HA -0.112 4.356 4.470 -0.003 0.000 0.224 348 S C 1.834 176.358 174.600 -0.128 0.000 1.029 348 S CA 0.530 58.677 58.200 -0.089 0.000 0.988 348 S CB -0.114 63.029 63.200 -0.096 0.000 0.838 348 S HN 0.112 nan 8.310 nan 0.000 0.462 349 L N 1.985 123.105 121.223 -0.171 0.000 2.072 349 L HA -0.008 4.330 4.340 -0.003 0.000 0.205 349 L C 2.629 179.405 176.870 -0.156 0.000 1.079 349 L CA 1.671 56.380 54.840 -0.217 0.000 0.752 349 L CB -1.482 40.371 42.059 -0.343 0.000 0.906 349 L HN 0.420 nan 8.230 nan 0.000 0.436 350 S N -0.780 114.849 115.700 -0.119 0.000 2.344 350 S HA -0.228 4.240 4.470 -0.003 0.000 0.217 350 S C 2.065 176.628 174.600 -0.062 0.000 1.033 350 S CA 0.989 59.142 58.200 -0.080 0.000 1.017 350 S CB -0.482 62.681 63.200 -0.061 0.000 0.941 350 S HN 0.156 nan 8.310 nan 0.000 0.430 351 K N 0.223 120.591 120.400 -0.055 0.000 2.113 351 K HA 0.091 4.409 4.320 -0.003 0.000 0.208 351 K C 0.529 177.102 176.600 -0.044 0.000 1.047 351 K CA 1.037 57.303 56.287 -0.035 0.000 0.928 351 K CB -0.443 32.042 32.500 -0.025 0.000 0.716 351 K HN 0.433 nan 8.250 nan 0.000 0.446 352 M N -0.342 119.202 119.600 -0.094 0.000 3.551 352 M HA -0.195 4.283 4.480 -0.003 0.000 0.168 352 M C -0.584 175.626 176.300 -0.150 0.000 1.401 352 M CA 0.559 55.755 55.300 -0.172 0.000 0.935 352 M CB -0.840 31.687 32.600 -0.121 0.000 1.315 352 M HN 0.151 nan 8.290 nan 0.000 0.549 353 K N 1.038 121.366 120.400 -0.120 0.000 2.361 353 K HA 0.190 4.508 4.320 -0.003 0.000 0.194 353 K C -0.294 176.406 176.600 0.167 0.000 1.032 353 K CA 0.419 56.726 56.287 0.033 0.000 1.048 353 K CB 0.320 32.835 32.500 0.025 0.000 0.842 353 K HN 0.661 nan 8.250 nan 0.000 0.526 354 Y N 2.017 122.354 120.300 0.060 0.000 3.168 354 Y HA -0.293 4.255 4.550 -0.003 0.000 0.207 354 Y C 0.160 176.119 175.900 0.098 0.000 1.280 354 Y CA 0.406 58.558 58.100 0.088 0.000 1.235 354 Y CB -2.334 36.175 38.460 0.083 0.000 1.370 354 Y HN 0.381 nan 8.280 nan 0.000 0.537 355 D N -0.991 119.502 120.400 0.156 0.000 2.567 355 D HA 0.191 4.829 4.640 -0.003 0.000 0.275 355 D C 1.279 177.665 176.300 0.143 0.000 1.195 355 D CA 0.009 54.096 54.000 0.146 0.000 1.087 355 D CB 0.239 41.097 40.800 0.097 0.000 1.165 355 D HN 0.299 nan 8.370 nan 0.000 0.609 356 E N -0.084 120.205 120.200 0.149 0.000 2.118 356 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 356 E C 2.172 178.814 176.600 0.070 0.000 0.992 356 E CA 1.021 57.523 56.400 0.171 0.000 0.804 356 E CB -0.504 29.328 29.700 0.221 0.000 0.741 356 E HN 0.495 nan 8.360 nan 0.000 0.458 357 I N 1.877 122.410 120.570 -0.062 0.000 2.202 357 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 357 I C 2.536 178.563 176.117 -0.150 0.000 1.091 357 I CA 1.689 62.800 61.300 -0.314 0.000 1.368 357 I CB -0.564 37.237 38.000 -0.330 0.000 1.058 357 I HN 0.029 nan 8.210 nan 0.000 0.410 358 T N 0.805 115.314 114.554 -0.074 0.000 2.684 358 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 358 T C 2.094 176.824 174.700 0.050 0.000 1.036 358 T CA 1.520 63.595 62.100 -0.041 0.000 1.148 358 T CB -0.510 68.290 68.868 -0.113 0.000 0.863 358 T HN 0.456 nan 8.240 nan 0.000 0.436 359 A N 1.539 124.407 122.820 0.080 0.000 1.858 359 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 359 A C 2.600 180.152 177.584 -0.054 0.000 1.190 359 A CA 2.222 54.312 52.037 0.087 0.000 0.617 359 A CB -1.461 17.632 19.000 0.156 0.000 0.827 359 A HN 0.461 nan 8.150 nan 0.000 0.443 360 T N -1.549 112.993 114.554 -0.020 0.000 2.699 360 T HA -0.222 4.126 4.350 -0.003 0.000 0.268 360 T C 1.773 176.484 174.700 0.018 0.000 1.036 360 T CA 1.922 64.036 62.100 0.023 0.000 1.147 360 T CB -0.449 68.483 68.868 0.107 0.000 0.862 360 T HN 0.573 nan 8.240 nan 0.000 0.446 361 Y N 1.445 121.685 120.300 -0.101 0.000 2.163 361 Y HA -0.037 4.509 4.550 -0.005 0.000 0.288 361 Y C 2.010 177.880 175.900 -0.050 0.000 1.136 361 Y CA 1.139 59.192 58.100 -0.078 0.000 1.147 361 Y CB -0.424 37.981 38.460 -0.091 0.000 0.987 361 Y HN 0.125 nan 8.280 nan 0.000 0.509 362 L N -0.540 120.709 121.223 0.043 0.000 2.093 362 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 362 L C 2.406 179.202 176.870 -0.124 0.000 1.085 362 L CA 1.092 55.930 54.840 -0.004 0.000 0.755 362 L CB -0.613 41.570 42.059 0.206 0.000 0.904 362 L HN 0.269 nan 8.230 nan 0.000 0.435 363 L N -0.579 120.514 121.223 -0.216 0.000 2.141 363 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 363 L C 2.385 179.151 176.870 -0.174 0.000 1.094 363 L CA 0.952 55.605 54.840 -0.311 0.000 0.763 363 L CB -0.299 41.508 42.059 -0.420 0.000 0.908 363 L HN 0.298 nan 8.230 nan 0.000 0.437 364 L N -0.544 120.590 121.223 -0.149 0.000 2.362 364 L HA -0.080 4.258 4.340 -0.003 0.000 0.219 364 L C 2.402 179.175 176.870 -0.161 0.000 1.134 364 L CA 0.783 55.546 54.840 -0.129 0.000 0.807 364 L CB -0.717 41.270 42.059 -0.121 0.000 0.927 364 L HN 0.295 nan 8.230 nan 0.000 0.447 365 G N 0.400 109.080 108.800 -0.201 0.000 2.598 365 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.215 365 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.215 365 G C 0.852 175.701 174.900 -0.085 0.000 1.131 365 G CA -0.044 44.957 45.100 -0.166 0.000 0.785 365 G HN 0.383 nan 8.290 nan 0.000 0.539 366 R N 0.000 120.458 120.500 -0.069 0.000 2.786 366 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 366 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 366 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535