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 3h9e_1_P DATA FIRST_RESID 74 DATA SEQUENCE RELTVGINGF GRIGRLVLRA CMEKGVKVVA VNDPFIDPEY MVYMFKYDST DATA SEQUENCE HGRYKGSVEF RNGQLVVDNH EISVYQCKEP KQIPWRAVGS PYVVESTGVY DATA SEQUENCE LSIQAASDHI SAGAQRVVIS APSPDAPMFV MGVNENDYNP GSMNIVSNAS DATA SEQUENCE CTTNCLAPLA KVIHERFGIV EGLMTTVHSY TATQKTVDGP SRKAWRDGRG DATA SEQUENCE AHQNIIPAST GAAKAVTKVI PELKGKLTGM AFRVPTPDVS VVDLTCRLAQ DATA SEQUENCE PAPYSAIKEA VKAAAKGPMA GILAYTEDEV VSTDFLGDTH SSIFDAKAGI DATA SEQUENCE ALNDNFVKLI SWYDNEYGYS HRVVDLLRYM FSRDAEN 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 74 R HA 0.000 nan 4.340 nan 0.000 0.208 74 R C 0.000 176.449 176.300 0.248 0.000 0.893 74 R CA 0.000 56.213 56.100 0.188 0.000 0.921 74 R CB 0.000 30.364 30.300 0.106 0.000 0.687 75 E N -0.015 120.242 120.200 0.094 0.000 2.312 75 E HA 0.702 5.054 4.350 0.004 0.000 0.267 75 E C -0.605 175.528 176.600 -0.778 0.000 0.894 75 E CA -1.214 55.050 56.400 -0.228 0.000 0.773 75 E CB 1.883 31.477 29.700 -0.178 0.000 1.241 75 E HN 0.124 nan 8.360 nan 0.000 0.432 76 L N 2.433 122.726 121.223 -1.550 0.000 2.513 76 L HA 0.210 4.553 4.340 0.004 0.000 0.272 76 L C -0.483 176.000 176.870 -0.645 0.000 1.187 76 L CA 0.969 54.922 54.840 -1.477 0.000 0.895 76 L CB 0.508 41.798 42.059 -1.281 0.000 1.147 76 L HN 0.776 nan 8.230 nan 0.000 0.483 77 T N 2.589 116.880 114.554 -0.438 0.000 2.893 77 T HA 0.785 5.137 4.350 0.004 0.000 0.291 77 T C -0.669 173.938 174.700 -0.154 0.000 1.028 77 T CA -0.826 61.144 62.100 -0.216 0.000 0.995 77 T CB 1.585 70.394 68.868 -0.098 0.000 1.051 77 T HN 0.395 nan 8.240 nan 0.000 0.470 78 V N 1.352 121.196 119.914 -0.117 0.000 2.656 78 V HA 0.842 4.964 4.120 0.004 0.000 0.307 78 V C 0.553 176.605 176.094 -0.069 0.000 1.051 78 V CA -0.685 61.555 62.300 -0.099 0.000 0.893 78 V CB 1.982 33.738 31.823 -0.113 0.000 0.999 78 V HN 1.310 nan 8.190 nan 0.000 0.426 79 G N 3.792 112.508 108.800 -0.139 0.000 2.461 79 G HA2 0.771 4.733 3.960 0.004 0.000 0.323 79 G HA3 0.771 4.733 3.960 0.004 0.000 0.323 79 G C -1.117 173.750 174.900 -0.056 0.000 1.229 79 G CA -0.544 44.509 45.100 -0.078 0.000 0.941 79 G HN 0.597 nan 8.290 nan 0.000 0.477 80 I N 1.749 122.412 120.570 0.155 0.000 2.378 80 I HA 0.237 4.409 4.170 0.004 0.000 0.291 80 I C -0.617 175.688 176.117 0.314 0.000 0.992 80 I CA -0.906 60.498 61.300 0.173 0.000 1.154 80 I CB 2.135 40.240 38.000 0.175 0.000 1.315 80 I HN 0.306 nan 8.210 nan 0.000 0.448 81 N N 4.811 123.691 118.700 0.300 0.000 2.469 81 N HA 0.592 5.335 4.740 0.004 0.000 0.253 81 N C -0.362 175.332 175.510 0.307 0.000 0.970 81 N CA 0.058 53.325 53.050 0.362 0.000 0.940 81 N CB 1.346 40.117 38.487 0.474 0.000 1.128 81 N HN 0.849 nan 8.380 nan 0.000 0.503 82 G N 2.976 111.953 108.800 0.295 0.000 3.251 82 G HA2 -0.189 3.774 3.960 0.004 0.000 0.680 82 G HA3 -0.189 3.774 3.960 0.004 0.000 0.680 82 G C -0.822 174.269 174.900 0.317 0.000 1.129 82 G CA -0.778 44.494 45.100 0.287 0.000 0.994 82 G HN 0.485 nan 8.290 nan 0.000 0.450 83 F N 4.003 124.023 119.950 0.117 0.000 2.759 83 F HA 0.556 5.086 4.527 0.004 0.000 0.322 83 F C 1.081 176.936 175.800 0.091 0.000 1.199 83 F CA -0.158 57.893 58.000 0.086 0.000 1.272 83 F CB -0.088 38.941 39.000 0.048 0.000 1.467 83 F HN 0.623 nan 8.300 nan 0.000 0.561 84 G N 1.314 110.147 108.800 0.056 0.000 2.695 84 G HA2 0.168 4.131 3.960 0.004 0.000 0.213 84 G HA3 0.168 4.131 3.960 0.004 0.000 0.213 84 G C 0.988 175.861 174.900 -0.045 0.000 1.406 84 G CA -0.410 44.700 45.100 0.016 0.000 1.049 84 G HN 0.138 nan 8.290 nan 0.000 0.573 85 R N -0.642 119.870 120.500 0.021 0.000 2.094 85 R HA -0.079 4.263 4.340 0.004 0.000 0.239 85 R C 2.403 178.725 176.300 0.038 0.000 1.137 85 R CA 0.994 57.119 56.100 0.042 0.000 0.943 85 R CB -1.044 29.312 30.300 0.094 0.000 0.850 85 R HN 0.409 nan 8.270 nan 0.000 0.433 86 I N -0.103 120.509 120.570 0.070 0.000 2.233 86 I HA -0.082 4.090 4.170 0.004 0.000 0.243 86 I C 2.436 178.587 176.117 0.057 0.000 1.093 86 I CA 1.494 62.852 61.300 0.097 0.000 1.380 86 I CB -1.851 36.248 38.000 0.165 0.000 1.067 86 I HN 0.219 nan 8.210 nan 0.000 0.413 87 G N 1.065 109.902 108.800 0.061 0.000 2.440 87 G HA2 -0.249 3.713 3.960 0.004 0.000 0.218 87 G HA3 -0.249 3.713 3.960 0.004 0.000 0.218 87 G C 1.900 176.795 174.900 -0.009 0.000 1.154 87 G CA 0.456 45.609 45.100 0.090 0.000 0.767 87 G HN 0.331 nan 8.290 nan 0.000 0.552 88 R N -0.344 119.997 120.500 -0.264 0.000 2.090 88 R HA 0.167 4.510 4.340 0.004 0.000 0.228 88 R C 2.584 178.868 176.300 -0.027 0.000 1.110 88 R CA 0.627 56.520 56.100 -0.345 0.000 0.973 88 R CB -0.361 29.622 30.300 -0.528 0.000 0.869 88 R HN 0.334 nan 8.270 nan 0.000 0.440 89 L N 0.237 121.420 121.223 -0.066 0.000 2.240 89 L HA -0.078 4.265 4.340 0.004 0.000 0.211 89 L C 2.287 179.063 176.870 -0.156 0.000 1.106 89 L CA 0.452 55.222 54.840 -0.117 0.000 0.793 89 L CB -0.245 41.722 42.059 -0.154 0.000 0.927 89 L HN -0.016 nan 8.230 nan 0.000 0.446 90 V N 0.187 120.050 119.914 -0.084 0.000 2.332 90 V HA -0.297 3.826 4.120 0.004 0.000 0.248 90 V C 2.414 178.467 176.094 -0.069 0.000 1.055 90 V CA 1.716 63.957 62.300 -0.098 0.000 1.038 90 V CB -0.355 31.448 31.823 -0.034 0.000 0.651 90 V HN 0.335 nan 8.190 nan 0.000 0.450 91 L N 0.191 121.438 121.223 0.040 0.000 2.046 91 L HA -0.122 4.221 4.340 0.004 0.000 0.208 91 L C 2.573 179.511 176.870 0.113 0.000 1.077 91 L CA 1.851 56.732 54.840 0.068 0.000 0.747 91 L CB -0.764 41.366 42.059 0.118 0.000 0.896 91 L HN 0.188 nan 8.230 nan 0.000 0.432 92 R N -0.396 120.221 120.500 0.194 0.000 2.083 92 R HA -0.148 4.195 4.340 0.004 0.000 0.237 92 R C 2.215 178.517 176.300 0.004 0.000 1.137 92 R CA 1.466 57.676 56.100 0.184 0.000 0.951 92 R CB -0.835 29.527 30.300 0.104 0.000 0.851 92 R HN 0.530 nan 8.270 nan 0.000 0.434 93 A N 0.753 123.432 122.820 -0.235 0.000 1.933 93 A HA -0.189 4.134 4.320 0.004 0.000 0.218 93 A C 2.485 179.909 177.584 -0.265 0.000 1.175 93 A CA 1.524 53.272 52.037 -0.482 0.000 0.628 93 A CB -0.830 17.599 19.000 -0.952 0.000 0.814 93 A HN 0.456 nan 8.150 nan 0.000 0.444 94 C N -0.890 118.301 119.300 -0.182 0.000 2.429 94 C HA -0.120 4.342 4.460 0.004 0.000 0.277 94 C C 2.895 177.819 174.990 -0.111 0.000 1.262 94 C CA 1.315 60.247 59.018 -0.144 0.000 1.733 94 C CB -1.013 26.647 27.740 -0.134 0.000 2.010 94 C HN 0.580 nan 8.230 nan 0.000 0.483 95 M N 0.525 120.088 119.600 -0.062 0.000 2.117 95 M HA -0.132 4.351 4.480 0.004 0.000 0.262 95 M C 2.070 178.376 176.300 0.010 0.000 1.065 95 M CA 1.461 56.742 55.300 -0.032 0.000 1.114 95 M CB -1.644 31.030 32.600 0.123 0.000 1.361 95 M HN 0.550 nan 8.290 nan 0.000 0.408 96 E N 0.632 120.854 120.200 0.036 0.000 2.077 96 E HA -0.177 4.176 4.350 0.004 0.000 0.193 96 E C 1.441 178.056 176.600 0.025 0.000 0.989 96 E CA 1.152 57.586 56.400 0.055 0.000 0.800 96 E CB 0.169 29.934 29.700 0.109 0.000 0.746 96 E HN 0.455 nan 8.360 nan 0.000 0.452 97 K N -0.925 119.464 120.400 -0.018 0.000 2.404 97 K HA 0.117 4.439 4.320 0.004 0.000 0.194 97 K C 0.652 177.228 176.600 -0.041 0.000 1.023 97 K CA 0.430 56.702 56.287 -0.025 0.000 1.094 97 K CB 0.773 33.242 32.500 -0.051 0.000 0.841 97 K HN 0.281 nan 8.250 nan 0.000 0.523 98 G N 1.635 110.406 108.800 -0.048 0.000 2.221 98 G HA2 -0.227 3.736 3.960 0.004 0.000 0.265 98 G HA3 -0.227 3.736 3.960 0.004 0.000 0.265 98 G C -0.039 174.811 174.900 -0.083 0.000 1.041 98 G CA -0.054 45.016 45.100 -0.050 0.000 0.807 98 G HN 0.123 nan 8.290 nan 0.000 0.502 99 V N 0.195 120.039 119.914 -0.117 0.000 2.465 99 V HA 0.388 4.511 4.120 0.004 0.000 0.279 99 V C 0.876 176.879 176.094 -0.150 0.000 1.045 99 V CA -0.512 61.698 62.300 -0.151 0.000 0.938 99 V CB 1.710 33.434 31.823 -0.165 0.000 0.986 99 V HN 0.415 nan 8.190 nan 0.000 0.467 100 K N 4.182 124.493 120.400 -0.148 0.000 2.316 100 K HA 0.379 4.702 4.320 0.004 0.000 0.289 100 K C -0.882 175.649 176.600 -0.115 0.000 1.070 100 K CA -0.280 55.942 56.287 -0.108 0.000 0.928 100 K CB 0.791 33.240 32.500 -0.085 0.000 1.039 100 K HN 0.514 nan 8.250 nan 0.000 0.480 101 V N 6.553 126.403 119.914 -0.107 0.000 2.364 101 V HA 0.046 4.168 4.120 0.004 0.000 0.272 101 V C 1.001 177.057 176.094 -0.064 0.000 1.036 101 V CA -0.419 61.826 62.300 -0.091 0.000 0.880 101 V CB 1.166 32.923 31.823 -0.111 0.000 0.991 101 V HN 0.791 nan 8.190 nan 0.000 0.460 102 V N 1.986 121.882 119.914 -0.031 0.000 3.471 102 V HA 0.723 4.846 4.120 0.004 0.000 0.258 102 V C 0.644 176.728 176.094 -0.016 0.000 1.192 102 V CA 0.757 63.053 62.300 -0.006 0.000 1.116 102 V CB -0.034 31.811 31.823 0.037 0.000 0.792 102 V HN 0.925 nan 8.190 nan 0.000 0.459 103 A N -0.658 122.165 122.820 0.005 0.000 2.594 103 A HA 0.762 5.085 4.320 0.004 0.000 0.296 103 A C -1.332 176.254 177.584 0.003 0.000 1.061 103 A CA -0.329 51.682 52.037 -0.044 0.000 0.689 103 A CB 1.896 20.950 19.000 0.090 0.000 1.280 103 A HN 0.377 nan 8.150 nan 0.000 0.406 104 V N 1.597 121.409 119.914 -0.170 0.000 2.656 104 V HA 0.590 4.713 4.120 0.004 0.000 0.307 104 V C -0.520 175.491 176.094 -0.138 0.000 1.051 104 V CA -0.661 61.548 62.300 -0.151 0.000 0.893 104 V CB 2.114 33.651 31.823 -0.475 0.000 0.999 104 V HN 0.943 nan 8.190 nan 0.000 0.426 105 N N 2.671 121.390 118.700 0.032 0.000 2.354 105 N HA 0.551 5.293 4.740 0.004 0.000 0.287 105 N C -1.745 173.806 175.510 0.069 0.000 1.016 105 N CA -0.334 52.741 53.050 0.041 0.000 0.871 105 N CB 1.507 40.034 38.487 0.067 0.000 1.299 105 N HN 0.727 nan 8.380 nan 0.000 0.482 106 D N 3.538 123.948 120.400 0.018 0.000 2.738 106 D HA 0.216 4.859 4.640 0.004 0.000 0.218 106 D C -2.319 173.950 176.300 -0.053 0.000 1.345 106 D CA -1.321 52.709 54.000 0.050 0.000 0.943 106 D CB 2.513 43.404 40.800 0.152 0.000 1.514 106 D HN 0.343 nan 8.370 nan 0.000 0.585 107 P HA 0.042 nan 4.420 nan 0.000 0.233 107 P C 0.895 177.932 177.300 -0.439 0.000 1.167 107 P CA 0.321 63.175 63.100 -0.410 0.000 0.770 107 P CB 0.084 31.384 31.700 -0.668 0.000 0.837 108 F N -0.151 119.866 119.950 0.111 0.000 2.695 108 F HA 0.328 4.857 4.527 0.004 0.000 0.303 108 F C 1.168 177.077 175.800 0.182 0.000 1.091 108 F CA -0.165 57.916 58.000 0.135 0.000 1.300 108 F CB -0.005 39.074 39.000 0.131 0.000 1.071 108 F HN -0.238 nan 8.300 nan 0.000 0.578 109 I N 0.745 121.462 120.570 0.245 0.000 2.503 109 I HA 0.195 4.368 4.170 0.004 0.000 0.282 109 I C -0.882 175.315 176.117 0.133 0.000 1.059 109 I CA -1.108 60.323 61.300 0.218 0.000 1.081 109 I CB 1.261 39.316 38.000 0.091 0.000 1.210 109 I HN -0.073 nan 8.210 nan 0.000 0.450 110 D N 6.430 126.937 120.400 0.179 0.000 2.371 110 D HA 0.238 4.880 4.640 0.004 0.000 0.242 110 D C -2.009 174.290 176.300 -0.002 0.000 1.218 110 D CA -1.459 52.578 54.000 0.061 0.000 0.945 110 D CB 0.656 41.484 40.800 0.046 0.000 1.137 110 D HN 0.132 nan 8.370 nan 0.000 0.464 111 P HA -0.186 nan 4.420 nan 0.000 0.215 111 P C 1.183 178.340 177.300 -0.238 0.000 1.157 111 P CA 1.420 64.447 63.100 -0.123 0.000 0.868 111 P CB -0.003 31.660 31.700 -0.062 0.000 0.788 112 E N -1.690 118.177 120.200 -0.555 0.000 2.110 112 E HA -0.246 4.107 4.350 0.004 0.000 0.193 112 E C 1.904 178.422 176.600 -0.136 0.000 0.988 112 E CA 0.893 56.780 56.400 -0.855 0.000 0.804 112 E CB -0.486 28.558 29.700 -1.094 0.000 0.745 112 E HN 0.121 nan 8.360 nan 0.000 0.458 113 Y N 0.756 120.980 120.300 -0.127 0.000 2.314 113 Y HA -0.058 4.495 4.550 0.004 0.000 0.293 113 Y C 1.986 178.003 175.900 0.194 0.000 1.129 113 Y CA 1.228 59.368 58.100 0.068 0.000 1.201 113 Y CB -0.274 38.225 38.460 0.065 0.000 0.999 113 Y HN 0.061 nan 8.280 nan 0.000 0.541 114 M N -1.431 118.245 119.600 0.127 0.000 2.108 114 M HA -0.247 4.235 4.480 0.004 0.000 0.261 114 M C 2.052 178.504 176.300 0.252 0.000 1.066 114 M CA 1.665 57.059 55.300 0.156 0.000 1.107 114 M CB -0.532 32.047 32.600 -0.036 0.000 1.356 114 M HN 0.078 nan 8.290 nan 0.000 0.406 115 V N -0.428 119.604 119.914 0.197 0.000 2.252 115 V HA -0.323 3.799 4.120 0.004 0.000 0.249 115 V C 2.131 178.416 176.094 0.318 0.000 1.056 115 V CA 2.285 64.738 62.300 0.255 0.000 1.022 115 V CB -0.974 31.007 31.823 0.264 0.000 0.641 115 V HN 0.462 nan 8.190 nan 0.000 0.445 116 Y N 0.178 120.629 120.300 0.252 0.000 2.145 116 Y HA -0.258 4.295 4.550 0.005 0.000 0.286 116 Y C 2.456 178.535 175.900 0.300 0.000 1.145 116 Y CA 2.011 60.309 58.100 0.330 0.000 1.148 116 Y CB -0.286 38.405 38.460 0.385 0.000 0.981 116 Y HN 0.163 nan 8.280 nan 0.000 0.507 117 M N -1.601 118.080 119.600 0.133 0.000 2.229 117 M HA -0.139 4.344 4.480 0.004 0.000 0.264 117 M C 1.905 178.197 176.300 -0.014 0.000 1.063 117 M CA 1.574 56.846 55.300 -0.048 0.000 1.114 117 M CB -0.413 32.145 32.600 -0.070 0.000 1.387 117 M HN 0.385 nan 8.290 nan 0.000 0.420 118 F N 1.114 121.045 119.950 -0.031 0.000 2.234 118 F HA -0.088 4.441 4.527 0.004 0.000 0.296 118 F C 2.314 178.066 175.800 -0.079 0.000 1.089 118 F CA 1.367 59.327 58.000 -0.066 0.000 1.343 118 F CB -0.083 38.946 39.000 0.048 0.000 1.040 118 F HN -0.120 nan 8.300 nan 0.000 0.498 119 K N -0.066 120.299 120.400 -0.058 0.000 2.057 119 K HA -0.116 4.206 4.320 0.004 0.000 0.207 119 K C -0.576 175.786 176.600 -0.396 0.000 1.049 119 K CA 1.389 57.533 56.287 -0.238 0.000 0.931 119 K CB -0.601 31.711 32.500 -0.314 0.000 0.714 119 K HN 0.254 nan 8.250 nan 0.000 0.440 120 Y N 0.475 120.665 120.300 -0.183 0.000 2.352 120 Y HA 0.377 4.929 4.550 0.003 0.000 0.339 120 Y C -0.666 175.117 175.900 -0.195 0.000 0.992 120 Y CA -1.328 56.657 58.100 -0.191 0.000 1.100 120 Y CB 1.665 39.954 38.460 -0.284 0.000 1.192 120 Y HN -0.038 nan 8.280 nan 0.000 0.458 121 D N 1.074 121.499 120.400 0.042 0.000 2.788 121 D HA 0.200 4.843 4.640 0.004 0.000 0.247 121 D C -0.051 176.257 176.300 0.013 0.000 1.236 121 D CA -0.124 53.883 54.000 0.012 0.000 0.898 121 D CB 2.060 42.875 40.800 0.025 0.000 1.401 121 D HN 0.562 nan 8.370 nan 0.000 0.549 122 S N 1.482 117.182 115.700 -0.000 0.000 2.423 122 S HA -0.090 4.383 4.470 0.004 0.000 0.231 122 S C 1.662 176.217 174.600 -0.075 0.000 1.014 122 S CA 1.134 59.323 58.200 -0.018 0.000 0.965 122 S CB 0.255 63.454 63.200 -0.002 0.000 0.785 122 S HN 0.555 nan 8.310 nan 0.000 0.495 123 T N 0.166 114.635 114.554 -0.142 0.000 3.021 123 T HA 0.086 4.439 4.350 0.004 0.000 0.245 123 T C 1.011 175.406 174.700 -0.509 0.000 1.028 123 T CA 0.566 62.452 62.100 -0.358 0.000 1.139 123 T CB -0.070 68.501 68.868 -0.496 0.000 0.884 123 T HN 0.426 nan 8.240 nan 0.000 0.457 124 H N 0.396 119.456 119.070 -0.017 0.000 2.592 124 H HA 0.464 5.023 4.556 0.004 0.000 0.279 124 H C 1.374 176.676 175.328 -0.043 0.000 1.089 124 H CA 0.355 56.379 56.048 -0.039 0.000 1.150 124 H CB 0.110 29.891 29.762 0.032 0.000 1.575 124 H HN 0.490 nan 8.280 nan 0.000 0.547 125 G N 1.790 110.602 108.800 0.020 0.000 2.855 125 G HA2 -0.272 3.691 3.960 0.004 0.000 0.352 125 G HA3 -0.272 3.691 3.960 0.004 0.000 0.352 125 G C -0.332 174.575 174.900 0.011 0.000 1.415 125 G CA -0.807 44.300 45.100 0.012 0.000 0.871 125 G HN 0.357 nan 8.290 nan 0.000 0.543 126 R N -0.687 119.812 120.500 -0.001 0.000 2.590 126 R HA 0.272 4.614 4.340 0.004 0.000 0.274 126 R C 0.289 176.544 176.300 -0.074 0.000 1.061 126 R CA -0.335 55.733 56.100 -0.053 0.000 1.081 126 R CB 0.477 30.745 30.300 -0.054 0.000 0.984 126 R HN 0.557 nan 8.270 nan 0.000 0.448 127 Y N 2.677 122.840 120.300 -0.228 0.000 2.620 127 Y HA -0.080 4.472 4.550 0.004 0.000 0.330 127 Y C 0.002 175.840 175.900 -0.103 0.000 1.186 127 Y CA 0.358 58.327 58.100 -0.219 0.000 1.467 127 Y CB 0.538 38.790 38.460 -0.347 0.000 1.262 127 Y HN 0.297 nan 8.280 nan 0.000 0.550 128 K N 6.189 126.108 120.400 -0.802 0.000 2.184 128 K HA 0.469 4.791 4.320 0.004 0.000 0.259 128 K C -0.028 176.220 176.600 -0.587 0.000 1.119 128 K CA 0.250 56.239 56.287 -0.497 0.000 0.991 128 K CB -0.088 32.214 32.500 -0.331 0.000 1.522 128 K HN 0.976 nan 8.250 nan 0.000 0.405 129 G N 0.332 108.971 108.800 -0.269 0.000 2.333 129 G HA2 -0.004 3.958 3.960 0.004 0.000 0.288 129 G HA3 -0.004 3.958 3.960 0.004 0.000 0.288 129 G C -1.349 173.697 174.900 0.243 0.000 1.286 129 G CA -0.816 44.302 45.100 0.030 0.000 0.865 129 G HN 0.297 nan 8.290 nan 0.000 0.506 130 S N -1.105 114.767 115.700 0.288 0.000 2.489 130 S HA 0.777 5.250 4.470 0.004 0.000 0.291 130 S C -0.548 174.201 174.600 0.248 0.000 1.151 130 S CA -0.621 57.710 58.200 0.218 0.000 1.082 130 S CB 1.725 65.010 63.200 0.142 0.000 1.019 130 S HN 1.445 nan 8.310 nan 0.000 0.492 131 V N 2.766 122.800 119.914 0.200 0.000 2.525 131 V HA 0.625 4.748 4.120 0.004 0.000 0.299 131 V C -0.446 175.745 176.094 0.162 0.000 1.034 131 V CA -0.547 61.859 62.300 0.177 0.000 0.863 131 V CB 1.211 33.171 31.823 0.228 0.000 0.999 131 V HN 1.045 nan 8.190 nan 0.000 0.423 132 E N 3.294 123.581 120.200 0.145 0.000 2.433 132 E HA 0.680 5.032 4.350 0.004 0.000 0.278 132 E C -1.607 175.123 176.600 0.217 0.000 0.976 132 E CA -0.796 55.701 56.400 0.162 0.000 0.793 132 E CB 3.307 33.045 29.700 0.063 0.000 1.311 132 E HN 0.622 nan 8.360 nan 0.000 0.460 133 F N -0.316 119.656 119.950 0.036 0.000 2.561 133 F HA 0.824 5.352 4.527 0.003 0.000 0.321 133 F C -0.724 175.083 175.800 0.011 0.000 1.065 133 F CA -0.810 57.198 58.000 0.014 0.000 0.934 133 F CB 1.487 40.501 39.000 0.023 0.000 1.215 133 F HN 0.468 nan 8.300 nan 0.000 0.471 134 R N 1.262 121.732 120.500 -0.050 0.000 2.739 134 R HA 0.355 4.697 4.340 0.004 0.000 0.266 134 R C -1.238 175.060 176.300 -0.003 0.000 1.044 134 R CA -1.094 54.926 56.100 -0.135 0.000 0.885 134 R CB 0.496 30.694 30.300 -0.170 0.000 1.260 134 R HN 0.691 nan 8.270 nan 0.000 0.477 135 N N 0.181 118.883 118.700 0.003 0.000 2.735 135 N HA -0.196 4.546 4.740 0.004 0.000 0.248 135 N C 0.699 176.231 175.510 0.036 0.000 1.083 135 N CA 1.795 54.855 53.050 0.016 0.000 0.703 135 N CB -1.267 37.217 38.487 -0.005 0.000 1.005 135 N HN 1.322 nan 8.380 nan 0.000 0.550 136 G N -0.900 107.950 108.800 0.082 0.000 2.179 136 G HA2 -0.340 3.623 3.960 0.004 0.000 0.257 136 G HA3 -0.340 3.623 3.960 0.004 0.000 0.257 136 G C -0.153 174.756 174.900 0.016 0.000 1.010 136 G CA 0.916 46.054 45.100 0.064 0.000 0.736 136 G HN 0.612 nan 8.290 nan 0.000 0.513 137 Q N -1.380 118.442 119.800 0.037 0.000 2.413 137 Q HA 0.713 5.055 4.340 0.004 0.000 0.276 137 Q C -0.675 175.335 176.000 0.018 0.000 1.099 137 Q CA -1.158 54.631 55.803 -0.023 0.000 0.814 137 Q CB 2.441 31.156 28.738 -0.039 0.000 1.379 137 Q HN 0.308 nan 8.270 nan 0.000 0.436 138 L N 1.559 122.743 121.223 -0.066 0.000 2.289 138 L HA 0.469 4.811 4.340 0.004 0.000 0.285 138 L C -1.382 175.447 176.870 -0.069 0.000 1.049 138 L CA -0.343 54.457 54.840 -0.066 0.000 0.804 138 L CB 1.473 43.408 42.059 -0.206 0.000 1.195 138 L HN 0.388 nan 8.230 nan 0.000 0.428 139 V N 6.058 125.961 119.914 -0.018 0.000 2.376 139 V HA 0.479 4.601 4.120 0.004 0.000 0.287 139 V C -0.531 175.569 176.094 0.010 0.000 1.015 139 V CA -0.632 61.666 62.300 -0.003 0.000 0.834 139 V CB 1.554 33.387 31.823 0.016 0.000 1.001 139 V HN 0.532 nan 8.190 nan 0.000 0.428 140 V N 3.659 123.572 119.914 -0.001 0.000 2.409 140 V HA 0.448 4.570 4.120 0.004 0.000 0.291 140 V C 0.133 176.335 176.094 0.179 0.000 1.020 140 V CA -0.609 61.702 62.300 0.019 0.000 0.848 140 V CB 1.475 33.179 31.823 -0.199 0.000 0.990 140 V HN 0.955 nan 8.190 nan 0.000 0.430 141 D N 4.074 124.616 120.400 0.238 0.000 2.702 141 D HA -0.255 4.388 4.640 0.004 0.000 0.233 141 D C 0.860 177.305 176.300 0.242 0.000 1.164 141 D CA 1.458 55.622 54.000 0.273 0.000 0.638 141 D CB -1.007 39.993 40.800 0.334 0.000 1.041 141 D HN 1.044 nan 8.370 nan 0.000 0.422 142 N N -2.751 116.025 118.700 0.127 0.000 2.936 142 N HA -0.265 4.477 4.740 0.004 0.000 0.236 142 N C -0.476 175.002 175.510 -0.053 0.000 0.930 142 N CA 1.067 54.124 53.050 0.012 0.000 0.966 142 N CB -1.082 37.377 38.487 -0.047 0.000 1.090 142 N HN 0.504 nan 8.380 nan 0.000 0.592 143 H N 1.369 120.432 119.070 -0.013 0.000 2.742 143 H HA 0.303 4.861 4.556 0.004 0.000 0.302 143 H C 0.021 175.315 175.328 -0.057 0.000 1.069 143 H CA -0.018 56.009 56.048 -0.035 0.000 1.446 143 H CB 0.541 30.277 29.762 -0.042 0.000 1.462 143 H HN 0.169 nan 8.280 nan 0.000 0.499 144 E N 3.526 123.745 120.200 0.031 0.000 2.259 144 E HA 0.298 4.651 4.350 0.004 0.000 0.281 144 E C -0.265 176.313 176.600 -0.037 0.000 1.037 144 E CA -0.213 56.178 56.400 -0.014 0.000 0.854 144 E CB 1.172 30.857 29.700 -0.026 0.000 1.051 144 E HN 0.487 nan 8.360 nan 0.000 0.409 145 I N 2.182 122.701 120.570 -0.086 0.000 2.418 145 I HA 0.168 4.341 4.170 0.004 0.000 0.287 145 I C -0.110 175.891 176.117 -0.193 0.000 1.008 145 I CA -0.696 60.520 61.300 -0.140 0.000 1.104 145 I CB 1.943 39.825 38.000 -0.197 0.000 1.264 145 I HN 0.365 nan 8.210 nan 0.000 0.438 146 S N 4.392 119.951 115.700 -0.234 0.000 2.564 146 S HA 0.345 4.818 4.470 0.004 0.000 0.278 146 S C -0.108 174.151 174.600 -0.568 0.000 1.333 146 S CA -0.481 57.491 58.200 -0.380 0.000 1.048 146 S CB 1.255 64.183 63.200 -0.453 0.000 0.900 146 S HN 0.338 nan 8.310 nan 0.000 0.505 147 V N 4.263 123.848 119.914 -0.548 0.000 2.409 147 V HA 0.419 4.542 4.120 0.004 0.000 0.291 147 V C -1.204 174.624 176.094 -0.445 0.000 1.020 147 V CA -0.637 61.383 62.300 -0.467 0.000 0.848 147 V CB 0.674 32.336 31.823 -0.268 0.000 0.990 147 V HN 0.746 nan 8.190 nan 0.000 0.430 148 Y N 2.604 122.817 120.300 -0.146 0.000 2.567 148 Y HA 0.590 5.142 4.550 0.003 0.000 0.333 148 Y C 0.781 176.595 175.900 -0.142 0.000 1.106 148 Y CA -1.342 56.663 58.100 -0.158 0.000 1.157 148 Y CB 1.472 39.790 38.460 -0.236 0.000 1.277 148 Y HN 0.430 nan 8.280 nan 0.000 0.490 149 Q N 0.510 120.337 119.800 0.046 0.000 2.144 149 Q HA 0.283 4.626 4.340 0.004 0.000 0.305 149 Q C -1.067 174.881 176.000 -0.087 0.000 0.876 149 Q CA 0.004 55.785 55.803 -0.037 0.000 1.130 149 Q CB 0.720 29.440 28.738 -0.029 0.000 1.267 149 Q HN 0.576 nan 8.270 nan 0.000 0.433 150 C N 0.700 119.945 119.300 -0.091 0.000 2.401 150 C HA 0.330 4.793 4.460 0.004 0.000 0.365 150 C C 1.750 176.673 174.990 -0.110 0.000 1.250 150 C CA -0.486 58.461 59.018 -0.119 0.000 2.131 150 C CB 0.988 28.631 27.740 -0.161 0.000 2.445 150 C HN 0.413 nan 8.230 nan 0.000 0.550 151 K N 0.266 120.605 120.400 -0.101 0.000 2.361 151 K HA 0.072 4.394 4.320 0.004 0.000 0.196 151 K C 0.206 176.830 176.600 0.041 0.000 1.039 151 K CA 0.873 57.126 56.287 -0.058 0.000 1.001 151 K CB 0.287 32.757 32.500 -0.051 0.000 0.795 151 K HN 0.725 nan 8.250 nan 0.000 0.495 152 E N -0.453 119.727 120.200 -0.033 0.000 2.272 152 E HA 0.127 4.479 4.350 0.004 0.000 0.269 152 E C -2.352 174.109 176.600 -0.232 0.000 0.877 152 E CA -2.163 54.180 56.400 -0.096 0.000 0.755 152 E CB 2.062 31.718 29.700 -0.073 0.000 1.192 152 E HN -0.254 nan 8.360 nan 0.000 0.422 153 P HA -0.274 nan 4.420 nan 0.000 0.216 153 P C 1.085 178.203 177.300 -0.303 0.000 1.150 153 P CA 1.594 64.393 63.100 -0.502 0.000 0.843 153 P CB 0.114 31.168 31.700 -1.076 0.000 0.787 154 K N -0.109 120.137 120.400 -0.256 0.000 2.360 154 K HA -0.154 4.168 4.320 0.004 0.000 0.201 154 K C 1.697 178.204 176.600 -0.156 0.000 1.046 154 K CA 1.288 57.479 56.287 -0.159 0.000 0.945 154 K CB -0.577 31.850 32.500 -0.121 0.000 0.750 154 K HN 0.220 nan 8.250 nan 0.000 0.464 155 Q N 0.797 120.487 119.800 -0.184 0.000 2.331 155 Q HA 0.170 4.513 4.340 0.004 0.000 0.203 155 Q C 0.301 176.121 176.000 -0.300 0.000 0.944 155 Q CA 0.165 55.849 55.803 -0.197 0.000 0.892 155 Q CB 0.100 28.738 28.738 -0.166 0.000 0.983 155 Q HN 0.357 nan 8.270 nan 0.000 0.482 156 I N 4.045 124.382 120.570 -0.388 0.000 2.533 156 I HA 0.057 4.229 4.170 0.004 0.000 0.284 156 I C -1.874 173.786 176.117 -0.761 0.000 1.109 156 I CA -1.765 59.119 61.300 -0.693 0.000 1.412 156 I CB 0.588 37.985 38.000 -1.004 0.000 1.396 156 I HN -0.112 nan 8.210 nan 0.000 0.543 157 P HA 0.034 nan 4.420 nan 0.000 0.220 157 P C 0.345 177.436 177.300 -0.348 0.000 1.806 157 P CA -0.163 62.593 63.100 -0.573 0.000 0.976 157 P CB -0.287 31.026 31.700 -0.645 0.000 1.952 158 W N 0.958 122.212 121.300 -0.076 0.000 2.392 158 W HA -0.060 4.603 4.660 0.005 0.000 0.279 158 W C 2.379 178.916 176.519 0.030 0.000 1.225 158 W CA -0.002 57.358 57.345 0.025 0.000 1.233 158 W CB -0.629 28.859 29.460 0.047 0.000 1.122 158 W HN 0.166 nan 8.180 nan 0.000 0.561 159 R N 0.316 120.937 120.500 0.202 0.000 2.120 159 R HA -0.137 4.206 4.340 0.004 0.000 0.234 159 R C 2.363 178.728 176.300 0.107 0.000 1.123 159 R CA 1.343 57.521 56.100 0.130 0.000 0.975 159 R CB -0.852 29.492 30.300 0.072 0.000 0.866 159 R HN 0.171 nan 8.270 nan 0.000 0.446 160 A N 0.966 123.835 122.820 0.081 0.000 2.024 160 A HA -0.114 4.208 4.320 0.004 0.000 0.220 160 A C 1.898 179.566 177.584 0.139 0.000 1.164 160 A CA 1.673 53.762 52.037 0.086 0.000 0.643 160 A CB -0.200 18.832 19.000 0.054 0.000 0.806 160 A HN 0.260 nan 8.150 nan 0.000 0.451 161 V N -4.741 115.291 119.914 0.197 0.000 3.121 161 V HA 0.614 4.736 4.120 0.004 0.000 0.344 161 V C 0.890 177.076 176.094 0.153 0.000 1.390 161 V CA 0.154 62.566 62.300 0.188 0.000 1.177 161 V CB -0.815 31.160 31.823 0.253 0.000 1.163 161 V HN 1.470 nan 8.190 nan 0.000 0.484 162 G N 0.302 109.183 108.800 0.135 0.000 2.248 162 G HA2 -0.201 3.762 3.960 0.004 0.000 0.263 162 G HA3 -0.201 3.762 3.960 0.004 0.000 0.263 162 G C 0.270 175.238 174.900 0.113 0.000 1.082 162 G CA 0.156 45.319 45.100 0.105 0.000 0.863 162 G HN 1.494 nan 8.290 nan 0.000 0.495 163 S N -0.787 114.995 115.700 0.136 0.000 3.572 163 S HA -0.140 4.333 4.470 0.004 0.000 0.394 163 S C -1.098 173.559 174.600 0.094 0.000 0.923 163 S CA 0.920 59.188 58.200 0.113 0.000 1.291 163 S CB -0.718 62.538 63.200 0.094 0.000 0.914 163 S HN 1.001 nan 8.310 nan 0.000 0.545 164 P HA 0.227 nan 4.420 nan 0.000 0.274 164 P C -0.228 177.079 177.300 0.011 0.000 1.256 164 P CA -0.478 62.642 63.100 0.033 0.000 0.795 164 P CB 0.498 32.174 31.700 -0.040 0.000 1.038 165 Y N -0.528 119.660 120.300 -0.187 0.000 2.377 165 Y HA 0.204 4.756 4.550 0.004 0.000 0.330 165 Y C 0.797 176.495 175.900 -0.337 0.000 1.108 165 Y CA -0.665 57.312 58.100 -0.206 0.000 1.308 165 Y CB 0.790 39.176 38.460 -0.123 0.000 1.216 165 Y HN -0.027 nan 8.280 nan 0.000 0.518 166 V N 5.353 125.060 119.914 -0.345 0.000 2.435 166 V HA 0.220 4.343 4.120 0.004 0.000 0.290 166 V C -0.357 175.561 176.094 -0.293 0.000 1.030 166 V CA -0.915 61.067 62.300 -0.530 0.000 0.881 166 V CB 1.628 32.860 31.823 -0.985 0.000 0.983 166 V HN 0.435 nan 8.190 nan 0.000 0.445 167 V N 3.976 123.779 119.914 -0.186 0.000 2.406 167 V HA 0.302 4.425 4.120 0.004 0.000 0.272 167 V C 0.206 176.288 176.094 -0.019 0.000 1.043 167 V CA -0.444 61.820 62.300 -0.061 0.000 0.915 167 V CB 1.412 33.234 31.823 -0.001 0.000 0.988 167 V HN 0.889 nan 8.190 nan 0.000 0.466 168 E N 4.042 124.259 120.200 0.027 0.000 1.993 168 E HA 0.268 4.620 4.350 0.004 0.000 0.271 168 E C 0.465 177.180 176.600 0.191 0.000 1.008 168 E CA -0.252 56.235 56.400 0.145 0.000 0.814 168 E CB 0.597 30.412 29.700 0.191 0.000 1.098 168 E HN 0.681 nan 8.360 nan 0.000 0.407 169 S N 1.203 117.027 115.700 0.207 0.000 2.711 169 S HA 0.034 4.506 4.470 0.004 0.000 0.247 169 S C 1.104 175.823 174.600 0.197 0.000 1.079 169 S CA 0.054 58.369 58.200 0.191 0.000 1.050 169 S CB -0.081 63.224 63.200 0.175 0.000 0.885 169 S HN 0.413 nan 8.310 nan 0.000 0.498 170 T N -2.150 112.543 114.554 0.231 0.000 3.043 170 T HA 0.377 4.729 4.350 0.004 0.000 0.263 170 T C 1.872 176.644 174.700 0.121 0.000 1.094 170 T CA 1.081 63.306 62.100 0.208 0.000 1.127 170 T CB -0.595 68.435 68.868 0.270 0.000 0.905 170 T HN 1.278 nan 8.240 nan 0.000 0.490 171 G N 0.629 109.490 108.800 0.102 0.000 2.199 171 G HA2 -0.319 3.643 3.960 0.004 0.000 0.254 171 G HA3 -0.319 3.643 3.960 0.004 0.000 0.254 171 G C 0.894 175.780 174.900 -0.024 0.000 0.982 171 G CA 0.637 45.764 45.100 0.045 0.000 0.632 171 G HN 1.537 nan 8.290 nan 0.000 0.529 172 V N -3.738 116.101 119.914 -0.124 0.000 3.477 172 V HA 0.621 4.744 4.120 0.004 0.000 0.297 172 V C 0.419 176.203 176.094 -0.517 0.000 1.433 172 V CA -0.105 61.991 62.300 -0.339 0.000 1.052 172 V CB -0.258 31.282 31.823 -0.472 0.000 0.895 172 V HN 0.395 nan 8.190 nan 0.000 0.438 173 Y N 0.981 121.345 120.300 0.106 0.000 2.837 173 Y HA 0.639 5.192 4.550 0.004 0.000 0.356 173 Y C 0.753 176.715 175.900 0.104 0.000 1.035 173 Y CA -0.946 57.215 58.100 0.102 0.000 1.165 173 Y CB 1.013 39.547 38.460 0.125 0.000 1.147 173 Y HN 0.045 nan 8.280 nan 0.000 0.628 174 L N 0.037 121.359 121.223 0.166 0.000 2.513 174 L HA 0.128 4.470 4.340 0.004 0.000 0.222 174 L C 1.011 177.948 176.870 0.112 0.000 1.096 174 L CA 0.083 54.996 54.840 0.122 0.000 0.857 174 L CB 0.209 42.311 42.059 0.071 0.000 1.026 174 L HN 0.403 nan 8.230 nan 0.000 0.469 175 S N -1.003 114.766 115.700 0.115 0.000 2.672 175 S HA 0.348 4.821 4.470 0.004 0.000 0.276 175 S C 1.199 175.858 174.600 0.098 0.000 1.207 175 S CA -0.697 57.557 58.200 0.091 0.000 1.002 175 S CB 1.589 64.835 63.200 0.076 0.000 0.998 175 S HN 0.068 nan 8.310 nan 0.000 0.542 176 I N 0.871 121.487 120.570 0.076 0.000 2.208 176 I HA -0.243 3.929 4.170 0.004 0.000 0.245 176 I C 2.995 179.153 176.117 0.068 0.000 1.097 176 I CA 1.702 63.045 61.300 0.072 0.000 1.363 176 I CB -0.375 37.659 38.000 0.056 0.000 1.051 176 I HN 0.826 nan 8.210 nan 0.000 0.413 177 Q N 0.813 120.650 119.800 0.061 0.000 2.050 177 Q HA -0.236 4.106 4.340 0.004 0.000 0.202 177 Q C 2.331 178.364 176.000 0.056 0.000 0.980 177 Q CA 1.984 57.818 55.803 0.050 0.000 0.840 177 Q CB -0.084 28.681 28.738 0.046 0.000 0.898 177 Q HN 0.562 nan 8.270 nan 0.000 0.424 178 A N 0.569 123.443 122.820 0.091 0.000 1.898 178 A HA -0.055 4.267 4.320 0.004 0.000 0.216 178 A C 2.198 179.815 177.584 0.056 0.000 1.181 178 A CA 1.582 53.692 52.037 0.122 0.000 0.620 178 A CB -0.797 18.359 19.000 0.260 0.000 0.819 178 A HN 0.523 nan 8.150 nan 0.000 0.442 179 A N 0.207 123.097 122.820 0.116 0.000 2.119 179 A HA 0.038 4.361 4.320 0.004 0.000 0.217 179 A C 2.353 180.004 177.584 0.111 0.000 1.153 179 A CA 1.756 53.887 52.037 0.157 0.000 0.692 179 A CB -0.772 18.352 19.000 0.207 0.000 0.799 179 A HN 0.931 nan 8.150 nan 0.000 0.458 180 S N 0.306 116.040 115.700 0.058 0.000 2.423 180 S HA -0.171 4.301 4.470 0.004 0.000 0.231 180 S C 1.237 175.849 174.600 0.020 0.000 1.014 180 S CA 1.314 59.541 58.200 0.045 0.000 0.965 180 S CB -0.456 62.764 63.200 0.033 0.000 0.785 180 S HN 0.464 nan 8.310 nan 0.000 0.495 181 D N 1.334 121.706 120.400 -0.047 0.000 2.221 181 D HA -0.109 4.534 4.640 0.004 0.000 0.204 181 D C 1.790 178.065 176.300 -0.041 0.000 0.982 181 D CA 1.121 55.067 54.000 -0.089 0.000 0.857 181 D CB -0.474 40.214 40.800 -0.187 0.000 0.934 181 D HN 0.566 nan 8.370 nan 0.000 0.475 182 H N -0.047 119.059 119.070 0.060 0.000 2.353 182 H HA -0.059 4.499 4.556 0.004 0.000 0.300 182 H C 2.161 177.557 175.328 0.113 0.000 1.090 182 H CA 0.600 56.749 56.048 0.169 0.000 1.327 182 H CB 0.051 29.869 29.762 0.093 0.000 1.383 182 H HN 0.163 nan 8.280 nan 0.000 0.508 183 I N 1.016 121.683 120.570 0.163 0.000 2.179 183 I HA -0.224 3.948 4.170 0.004 0.000 0.242 183 I C 2.622 178.787 176.117 0.081 0.000 1.088 183 I CA 1.432 62.778 61.300 0.077 0.000 1.357 183 I CB -1.266 36.756 38.000 0.038 0.000 1.051 183 I HN 0.216 nan 8.210 nan 0.000 0.409 184 S N 1.259 116.999 115.700 0.068 0.000 2.447 184 S HA 0.037 4.510 4.470 0.004 0.000 0.233 184 S C 1.932 176.571 174.600 0.064 0.000 1.006 184 S CA 0.678 58.907 58.200 0.048 0.000 0.957 184 S CB -0.400 62.812 63.200 0.020 0.000 0.773 184 S HN 0.384 nan 8.310 nan 0.000 0.507 185 A N 0.623 123.513 122.820 0.118 0.000 2.238 185 A HA 0.590 4.912 4.320 0.004 0.000 0.208 185 A C 1.661 179.385 177.584 0.233 0.000 1.177 185 A CA 0.463 52.585 52.037 0.141 0.000 0.804 185 A CB -0.900 18.184 19.000 0.141 0.000 0.823 185 A HN 1.442 nan 8.150 nan 0.000 0.482 186 G N -2.289 106.638 108.800 0.212 0.000 2.192 186 G HA2 0.167 4.130 3.960 0.004 0.000 0.193 186 G HA3 0.167 4.130 3.960 0.004 0.000 0.193 186 G C 0.407 175.398 174.900 0.152 0.000 0.999 186 G CA -0.011 45.201 45.100 0.187 0.000 0.659 186 G HN 1.476 nan 8.290 nan 0.000 0.503 187 A N 0.042 122.910 122.820 0.080 0.000 2.477 187 A HA 0.599 4.922 4.320 0.004 0.000 0.246 187 A C 1.266 178.779 177.584 -0.119 0.000 1.078 187 A CA 1.439 53.360 52.037 -0.193 0.000 0.770 187 A CB 0.689 19.448 19.000 -0.401 0.000 1.011 187 A HN 0.580 nan 8.150 nan 0.000 0.494 188 Q N 0.857 120.566 119.800 -0.152 0.000 2.096 188 Q HA 0.004 4.347 4.340 0.004 0.000 0.197 188 Q C 0.373 176.180 176.000 -0.321 0.000 0.964 188 Q CA 1.529 57.231 55.803 -0.169 0.000 0.838 188 Q CB 0.218 28.901 28.738 -0.092 0.000 0.906 188 Q HN 0.732 nan 8.270 nan 0.000 0.444 189 R N -1.265 118.946 120.500 -0.482 0.000 2.799 189 R HA 0.581 4.923 4.340 0.004 0.000 0.270 189 R C -1.430 174.681 176.300 -0.315 0.000 1.010 189 R CA -0.865 54.970 56.100 -0.441 0.000 0.916 189 R CB 1.634 31.485 30.300 -0.749 0.000 1.228 189 R HN -0.086 nan 8.270 nan 0.000 0.469 190 V N 1.065 120.870 119.914 -0.181 0.000 2.656 190 V HA 0.446 4.568 4.120 0.004 0.000 0.307 190 V C -0.469 175.594 176.094 -0.051 0.000 1.051 190 V CA -0.892 61.327 62.300 -0.136 0.000 0.893 190 V CB 2.377 34.169 31.823 -0.052 0.000 0.999 190 V HN 0.420 nan 8.190 nan 0.000 0.426 191 V N 5.882 125.772 119.914 -0.041 0.000 2.334 191 V HA 0.448 4.570 4.120 0.004 0.000 0.281 191 V C -0.005 176.123 176.094 0.057 0.000 1.016 191 V CA -0.358 61.954 62.300 0.021 0.000 0.832 191 V CB 1.414 33.240 31.823 0.006 0.000 0.999 191 V HN 0.684 nan 8.190 nan 0.000 0.439 192 I N 4.288 124.920 120.570 0.102 0.000 2.471 192 I HA 0.112 4.284 4.170 0.004 0.000 0.286 192 I C 1.254 177.474 176.117 0.172 0.000 1.079 192 I CA 0.271 61.654 61.300 0.138 0.000 1.398 192 I CB 1.523 39.608 38.000 0.142 0.000 1.403 192 I HN 0.723 nan 8.210 nan 0.000 0.530 193 S N 5.392 121.212 115.700 0.201 0.000 2.930 193 S HA 0.610 5.083 4.470 0.004 0.000 0.257 193 S C 0.085 174.847 174.600 0.271 0.000 1.208 193 S CA -0.228 58.164 58.200 0.320 0.000 1.233 193 S CB -0.311 63.077 63.200 0.312 0.000 0.900 193 S HN 0.769 nan 8.310 nan 0.000 0.472 194 A N 0.775 123.719 122.820 0.206 0.000 2.567 194 A HA 0.728 5.050 4.320 0.004 0.000 0.291 194 A C -3.340 174.304 177.584 0.101 0.000 1.048 194 A CA -1.527 50.567 52.037 0.096 0.000 0.661 194 A CB 0.064 19.097 19.000 0.055 0.000 1.288 194 A HN 0.291 nan 8.150 nan 0.000 0.424 195 P HA 0.268 nan 4.420 nan 0.000 0.267 195 P C -0.266 177.059 177.300 0.043 0.000 1.200 195 P CA 0.342 63.467 63.100 0.042 0.000 0.772 195 P CB 0.836 32.545 31.700 0.015 0.000 0.855 196 S N 2.287 118.009 115.700 0.037 0.000 2.532 196 S HA 0.502 4.974 4.470 0.004 0.000 0.301 196 S C -1.566 173.047 174.600 0.021 0.000 1.083 196 S CA -1.958 56.266 58.200 0.040 0.000 1.025 196 S CB 0.602 63.833 63.200 0.052 0.000 1.056 196 S HN 0.275 nan 8.310 nan 0.000 0.494 197 P HA 0.015 nan 4.420 nan 0.000 0.222 197 P C 0.043 177.349 177.300 0.010 0.000 1.147 197 P CA 1.190 64.298 63.100 0.012 0.000 0.790 197 P CB 0.060 31.770 31.700 0.016 0.000 0.780 198 D N -2.290 118.121 120.400 0.018 0.000 2.266 198 D HA 0.133 4.775 4.640 0.004 0.000 0.304 198 D C 0.660 176.972 176.300 0.019 0.000 1.080 198 D CA -0.124 53.885 54.000 0.015 0.000 0.850 198 D CB -0.807 40.006 40.800 0.021 0.000 1.515 198 D HN 0.044 nan 8.370 nan 0.000 0.531 199 A N 1.990 124.830 122.820 0.034 0.000 2.445 199 A HA 0.507 4.829 4.320 0.004 0.000 0.242 199 A C -2.164 175.426 177.584 0.010 0.000 1.075 199 A CA -0.757 51.309 52.037 0.048 0.000 0.777 199 A CB -0.251 18.796 19.000 0.078 0.000 1.013 199 A HN 0.092 nan 8.150 nan 0.000 0.493 200 P HA 0.174 nan 4.420 nan 0.000 0.271 200 P C -0.656 176.463 177.300 -0.301 0.000 1.216 200 P CA 0.414 63.434 63.100 -0.134 0.000 0.771 200 P CB 0.547 32.230 31.700 -0.029 0.000 0.864 201 M N 2.755 122.050 119.600 -0.509 0.000 2.404 201 M HA 0.481 4.963 4.480 0.004 0.000 0.338 201 M C -0.654 175.143 176.300 -0.838 0.000 1.150 201 M CA -0.432 54.609 55.300 -0.431 0.000 1.016 201 M CB 1.071 33.557 32.600 -0.190 0.000 1.672 201 M HN 0.200 nan 8.290 nan 0.000 0.448 202 F N 0.966 120.939 119.950 0.038 0.000 2.565 202 F HA 0.650 5.179 4.527 0.004 0.000 0.313 202 F C -0.575 175.222 175.800 -0.004 0.000 1.091 202 F CA -0.965 57.043 58.000 0.013 0.000 0.915 202 F CB 1.780 40.781 39.000 0.002 0.000 1.208 202 F HN 0.106 nan 8.300 nan 0.000 0.453 203 V N 4.353 124.362 119.914 0.158 0.000 2.443 203 V HA 0.323 4.446 4.120 0.004 0.000 0.293 203 V C -0.133 175.984 176.094 0.038 0.000 1.021 203 V CA -0.878 61.468 62.300 0.076 0.000 0.848 203 V CB 1.611 33.462 31.823 0.046 0.000 0.998 203 V HN 0.616 nan 8.190 nan 0.000 0.424 204 M N 3.211 122.805 119.600 -0.009 0.000 2.248 204 M HA 0.247 4.729 4.480 0.004 0.000 0.345 204 M C 1.462 177.738 176.300 -0.039 0.000 1.243 204 M CA 1.365 56.624 55.300 -0.067 0.000 1.090 204 M CB -0.323 32.231 32.600 -0.077 0.000 1.683 204 M HN 1.087 nan 8.290 nan 0.000 0.450 205 G N 2.541 111.305 108.800 -0.060 0.000 2.199 205 G HA2 -0.199 3.764 3.960 0.004 0.000 0.254 205 G HA3 -0.199 3.764 3.960 0.004 0.000 0.254 205 G C 0.489 175.381 174.900 -0.013 0.000 0.982 205 G CA 0.351 45.433 45.100 -0.029 0.000 0.632 205 G HN 0.550 nan 8.290 nan 0.000 0.529 206 V N 0.350 120.261 119.914 -0.005 0.000 3.054 206 V HA 0.249 4.372 4.120 0.004 0.000 0.227 206 V C 1.419 177.532 176.094 0.032 0.000 1.252 206 V CA 1.593 63.902 62.300 0.015 0.000 1.279 206 V CB 0.389 32.224 31.823 0.020 0.000 1.118 206 V HN 0.671 nan 8.190 nan 0.000 0.504 207 N N 0.309 119.047 118.700 0.062 0.000 2.301 207 N HA -0.025 4.717 4.740 0.004 0.000 0.247 207 N C 1.161 176.798 175.510 0.211 0.000 1.347 207 N CA 0.439 53.565 53.050 0.126 0.000 0.844 207 N CB -0.016 38.550 38.487 0.133 0.000 1.332 207 N HN 0.550 nan 8.380 nan 0.000 0.494 208 E N 1.000 121.216 120.200 0.027 0.000 2.204 208 E HA -0.170 4.183 4.350 0.004 0.000 0.195 208 E C 0.387 176.925 176.600 -0.104 0.000 0.990 208 E CA 0.950 57.238 56.400 -0.187 0.000 0.821 208 E CB -0.510 28.785 29.700 -0.676 0.000 0.750 208 E HN 0.219 nan 8.360 nan 0.000 0.477 209 N N 1.326 120.027 118.700 0.002 0.000 2.364 209 N HA -0.103 4.639 4.740 0.004 0.000 0.183 209 N C 0.812 176.436 175.510 0.190 0.000 1.022 209 N CA 1.274 54.414 53.050 0.151 0.000 0.883 209 N CB -0.090 38.460 38.487 0.105 0.000 0.965 209 N HN 0.178 nan 8.380 nan 0.000 0.438 210 D N -1.082 119.461 120.400 0.239 0.000 2.363 210 D HA -0.101 4.541 4.640 0.004 0.000 0.226 210 D C -0.097 176.424 176.300 0.368 0.000 1.020 210 D CA 0.166 54.345 54.000 0.298 0.000 0.892 210 D CB -0.278 40.718 40.800 0.327 0.000 0.900 210 D HN 0.325 nan 8.370 nan 0.000 0.531 211 Y N 1.925 122.253 120.300 0.047 0.000 2.511 211 Y HA 0.159 4.711 4.550 0.004 0.000 0.332 211 Y C 0.071 175.971 175.900 0.001 0.000 1.177 211 Y CA -0.305 57.695 58.100 -0.166 0.000 1.422 211 Y CB 0.385 38.562 38.460 -0.471 0.000 1.271 211 Y HN -0.267 nan 8.280 nan 0.000 0.550 212 N N 7.875 126.139 118.700 -0.727 0.000 2.531 212 N HA 0.318 5.060 4.740 0.004 0.000 0.268 212 N C -2.429 172.572 175.510 -0.849 0.000 1.023 212 N CA -2.401 50.301 53.050 -0.580 0.000 0.896 212 N CB 1.861 40.206 38.487 -0.236 0.000 1.233 212 N HN 0.324 nan 8.380 nan 0.000 0.512 213 P HA -0.033 nan 4.420 nan 0.000 0.217 213 P C 1.064 178.223 177.300 -0.235 0.000 1.148 213 P CA 1.056 63.892 63.100 -0.441 0.000 0.828 213 P CB 0.237 31.820 31.700 -0.195 0.000 0.783 214 G N -1.013 107.664 108.800 -0.204 0.000 2.712 214 G HA2 -0.079 3.884 3.960 0.004 0.000 0.212 214 G HA3 -0.079 3.884 3.960 0.004 0.000 0.212 214 G C 1.262 176.102 174.900 -0.101 0.000 1.142 214 G CA 0.811 45.838 45.100 -0.121 0.000 0.789 214 G HN 0.435 nan 8.290 nan 0.000 0.535 215 S N -1.267 114.357 115.700 -0.127 0.000 2.604 215 S HA 0.410 4.882 4.470 0.004 0.000 0.235 215 S C 0.538 175.113 174.600 -0.040 0.000 1.043 215 S CA -0.414 57.743 58.200 -0.070 0.000 0.997 215 S CB 0.212 63.379 63.200 -0.056 0.000 0.956 215 S HN 0.103 nan 8.310 nan 0.000 0.535 216 M N 3.546 123.109 119.600 -0.061 0.000 2.046 216 M HA 0.436 4.919 4.480 0.004 0.000 0.309 216 M C -0.287 176.069 176.300 0.094 0.000 0.935 216 M CA -0.471 54.861 55.300 0.053 0.000 0.915 216 M CB 1.718 34.406 32.600 0.146 0.000 1.474 216 M HN 0.237 nan 8.290 nan 0.000 0.415 217 N N 2.777 121.512 118.700 0.059 0.000 2.282 217 N HA 0.214 4.956 4.740 0.004 0.000 0.185 217 N C -0.234 175.293 175.510 0.028 0.000 1.099 217 N CA 0.277 53.340 53.050 0.021 0.000 0.878 217 N CB 0.544 39.015 38.487 -0.027 0.000 0.993 217 N HN 0.549 nan 8.380 nan 0.000 0.481 218 I N 1.491 122.109 120.570 0.081 0.000 2.439 218 I HA 0.379 4.552 4.170 0.004 0.000 0.283 218 I C -0.607 175.599 176.117 0.147 0.000 1.023 218 I CA -1.210 60.142 61.300 0.088 0.000 1.100 218 I CB 2.015 40.064 38.000 0.081 0.000 1.238 218 I HN -0.102 nan 8.210 nan 0.000 0.445 219 V N 2.098 122.109 119.914 0.162 0.000 3.126 219 V HA 0.800 4.923 4.120 0.004 0.000 0.314 219 V C -0.496 175.709 176.094 0.185 0.000 1.138 219 V CA -0.617 61.832 62.300 0.248 0.000 1.034 219 V CB 2.025 34.084 31.823 0.392 0.000 1.075 219 V HN 0.663 nan 8.190 nan 0.000 0.442 220 S N 0.537 116.352 115.700 0.193 0.000 2.513 220 S HA 0.487 4.960 4.470 0.004 0.000 0.299 220 S C -0.032 174.675 174.600 0.179 0.000 1.087 220 S CA -0.408 57.883 58.200 0.150 0.000 1.012 220 S CB 1.466 64.722 63.200 0.094 0.000 1.044 220 S HN 1.008 nan 8.310 nan 0.000 0.485 221 N N 2.853 121.660 118.700 0.179 0.000 2.295 221 N HA 0.449 5.191 4.740 0.004 0.000 0.221 221 N C 0.623 176.281 175.510 0.247 0.000 1.129 221 N CA 0.740 53.886 53.050 0.160 0.000 0.836 221 N CB -0.168 38.321 38.487 0.004 0.000 1.040 221 N HN 1.023 nan 8.380 nan 0.000 0.494 222 A N -0.672 122.269 122.820 0.202 0.000 5.949 222 A HA -0.197 4.126 4.320 0.004 0.000 0.275 222 A C 0.360 178.084 177.584 0.232 0.000 2.055 222 A CA 0.807 52.944 52.037 0.166 0.000 0.713 222 A CB -2.072 16.996 19.000 0.114 0.000 1.146 222 A HN 0.822 nan 8.150 nan 0.000 0.370 223 S N -1.758 114.024 115.700 0.136 0.000 2.726 223 S HA 0.545 5.017 4.470 0.004 0.000 0.308 223 S C 1.407 176.021 174.600 0.023 0.000 1.115 223 S CA 0.317 58.499 58.200 -0.030 0.000 0.965 223 S CB 0.957 64.139 63.200 -0.030 0.000 1.145 223 S HN 2.418 nan 8.310 nan 0.000 0.532 224 C N 0.133 119.349 119.300 -0.139 0.000 2.413 224 C HA -0.037 4.425 4.460 0.004 0.000 0.276 224 C C 2.552 177.544 174.990 0.003 0.000 1.236 224 C CA 1.494 60.590 59.018 0.130 0.000 1.735 224 C CB -2.341 25.551 27.740 0.253 0.000 2.031 224 C HN 0.903 nan 8.230 nan 0.000 0.474 225 T N 1.323 115.889 114.554 0.021 0.000 2.720 225 T HA -0.140 4.212 4.350 0.004 0.000 0.268 225 T C 1.829 176.406 174.700 -0.206 0.000 1.037 225 T CA 2.429 64.407 62.100 -0.203 0.000 1.144 225 T CB -0.789 68.118 68.868 0.066 0.000 0.864 225 T HN 0.727 nan 8.240 nan 0.000 0.444 226 T N 2.388 116.900 114.554 -0.070 0.000 2.788 226 T HA -0.082 4.271 4.350 0.004 0.000 0.268 226 T C 1.955 176.629 174.700 -0.043 0.000 1.044 226 T CA 0.817 62.891 62.100 -0.044 0.000 1.139 226 T CB -0.313 68.557 68.868 0.004 0.000 0.867 226 T HN 0.402 nan 8.240 nan 0.000 0.454 227 N N 0.339 119.034 118.700 -0.008 0.000 2.309 227 N HA -0.074 4.668 4.740 0.004 0.000 0.182 227 N C 2.114 177.583 175.510 -0.068 0.000 1.018 227 N CA 0.759 53.819 53.050 0.017 0.000 0.876 227 N CB -0.246 38.321 38.487 0.134 0.000 0.972 227 N HN 0.398 nan 8.380 nan 0.000 0.434 228 C N 0.355 119.510 119.300 -0.242 0.000 2.518 228 C HA 0.076 4.538 4.460 0.004 0.000 0.279 228 C C 2.649 177.538 174.990 -0.168 0.000 1.279 228 C CA 0.101 58.936 59.018 -0.305 0.000 1.703 228 C CB -1.054 26.181 27.740 -0.842 0.000 2.072 228 C HN 0.320 nan 8.230 nan 0.000 0.487 229 L N 2.171 123.290 121.223 -0.174 0.000 2.027 229 L HA 0.157 4.499 4.340 0.004 0.000 0.206 229 L C 2.656 179.502 176.870 -0.040 0.000 1.074 229 L CA 2.577 57.363 54.840 -0.089 0.000 0.745 229 L CB -1.167 40.842 42.059 -0.083 0.000 0.898 229 L HN 0.379 nan 8.230 nan 0.000 0.433 230 A N 0.028 122.826 122.820 -0.037 0.000 1.883 230 A HA -0.096 4.226 4.320 0.004 0.000 0.217 230 A C 0.060 177.645 177.584 0.002 0.000 1.186 230 A CA 1.890 53.918 52.037 -0.015 0.000 0.624 230 A CB -2.041 16.952 19.000 -0.011 0.000 0.822 230 A HN 0.441 nan 8.150 nan 0.000 0.444 231 P HA -0.124 nan 4.420 nan 0.000 0.216 231 P C 1.652 178.966 177.300 0.023 0.000 1.153 231 P CA 0.808 63.918 63.100 0.017 0.000 0.848 231 P CB -0.066 31.649 31.700 0.025 0.000 0.787 232 L N -0.207 121.033 121.223 0.029 0.000 2.056 232 L HA -0.034 4.308 4.340 0.004 0.000 0.207 232 L C 2.218 179.118 176.870 0.049 0.000 1.078 232 L CA 1.992 56.860 54.840 0.046 0.000 0.749 232 L CB -1.591 40.517 42.059 0.081 0.000 0.901 232 L HN -0.127 nan 8.230 nan 0.000 0.433 233 A N -0.508 122.336 122.820 0.040 0.000 1.933 233 A HA -0.266 4.057 4.320 0.004 0.000 0.218 233 A C 2.449 180.081 177.584 0.080 0.000 1.175 233 A CA 1.963 54.030 52.037 0.051 0.000 0.628 233 A CB -0.632 18.378 19.000 0.015 0.000 0.814 233 A HN 0.529 nan 8.150 nan 0.000 0.444 234 K N -0.224 120.210 120.400 0.057 0.000 2.026 234 K HA -0.113 4.210 4.320 0.004 0.000 0.208 234 K C 1.829 178.464 176.600 0.058 0.000 1.048 234 K CA 1.747 58.075 56.287 0.068 0.000 0.929 234 K CB -0.335 32.187 32.500 0.037 0.000 0.713 234 K HN 0.210 nan 8.250 nan 0.000 0.439 235 V N 1.900 121.831 119.914 0.028 0.000 2.255 235 V HA -0.289 3.833 4.120 0.004 0.000 0.247 235 V C 2.414 178.516 176.094 0.013 0.000 1.051 235 V CA 1.577 63.873 62.300 -0.007 0.000 1.018 235 V CB -0.409 31.394 31.823 -0.033 0.000 0.641 235 V HN 0.363 nan 8.190 nan 0.000 0.445 236 I N -0.128 120.496 120.570 0.090 0.000 2.252 236 I HA -0.200 3.972 4.170 0.004 0.000 0.245 236 I C 2.417 178.655 176.117 0.201 0.000 1.102 236 I CA 2.049 63.473 61.300 0.206 0.000 1.385 236 I CB -1.461 36.653 38.000 0.189 0.000 1.064 236 I HN 0.463 nan 8.210 nan 0.000 0.414 237 H N 1.297 120.405 119.070 0.064 0.000 2.389 237 H HA -0.084 4.474 4.556 0.004 0.000 0.299 237 H C 2.072 177.404 175.328 0.007 0.000 1.081 237 H CA 1.779 57.855 56.048 0.047 0.000 1.345 237 H CB 0.147 29.926 29.762 0.028 0.000 1.393 237 H HN 0.342 nan 8.280 nan 0.000 0.520 238 E N -0.622 119.512 120.200 -0.111 0.000 2.152 238 E HA -0.128 4.224 4.350 0.004 0.000 0.192 238 E C 2.157 178.606 176.600 -0.252 0.000 0.983 238 E CA 0.686 56.971 56.400 -0.191 0.000 0.818 238 E CB 0.163 29.808 29.700 -0.093 0.000 0.758 238 E HN 0.233 nan 8.360 nan 0.000 0.467 239 R N 0.000 120.313 120.500 -0.311 0.000 2.080 239 R HA -0.021 4.321 4.340 0.004 0.000 0.222 239 R C 1.192 177.081 176.300 -0.685 0.000 1.107 239 R CA 1.427 57.169 56.100 -0.598 0.000 0.980 239 R CB -0.041 29.715 30.300 -0.907 0.000 0.879 239 R HN 0.088 nan 8.270 nan 0.000 0.439 240 F N -1.255 118.648 119.950 -0.079 0.000 2.740 240 F HA 0.478 5.007 4.527 0.004 0.000 0.304 240 F C 0.580 176.345 175.800 -0.057 0.000 1.098 240 F CA 0.230 58.200 58.000 -0.051 0.000 1.258 240 F CB 0.572 39.562 39.000 -0.018 0.000 1.061 240 F HN 0.185 nan 8.300 nan 0.000 0.598 241 G N 2.335 111.158 108.800 0.039 0.000 3.445 241 G HA2 -0.205 3.757 3.960 0.004 0.000 0.680 241 G HA3 -0.205 3.757 3.960 0.004 0.000 0.680 241 G C -0.616 174.416 174.900 0.220 0.000 0.972 241 G CA -0.859 44.250 45.100 0.015 0.000 0.798 241 G HN 0.192 nan 8.290 nan 0.000 0.461 242 I N 3.080 123.913 120.570 0.439 0.000 2.337 242 I HA 0.124 4.297 4.170 0.004 0.000 0.291 242 I C 1.768 177.998 176.117 0.188 0.000 1.046 242 I CA -0.717 60.739 61.300 0.261 0.000 1.324 242 I CB 1.214 39.324 38.000 0.184 0.000 1.409 242 I HN 0.322 nan 8.210 nan 0.000 0.494 243 V N 5.741 125.735 119.914 0.134 0.000 2.346 243 V HA -0.066 4.057 4.120 0.004 0.000 0.244 243 V C 0.695 176.835 176.094 0.076 0.000 1.037 243 V CA 1.341 63.703 62.300 0.103 0.000 1.029 243 V CB -0.540 31.342 31.823 0.099 0.000 0.663 243 V HN 0.921 nan 8.190 nan 0.000 0.454 244 E N -1.149 119.098 120.200 0.077 0.000 2.388 244 E HA 0.600 4.952 4.350 0.004 0.000 0.280 244 E C -0.687 175.943 176.600 0.049 0.000 1.019 244 E CA -0.542 55.892 56.400 0.058 0.000 0.806 244 E CB 2.017 31.758 29.700 0.068 0.000 1.246 244 E HN 0.159 nan 8.360 nan 0.000 0.443 245 G N 1.219 110.033 108.800 0.024 0.000 2.733 245 G HA2 0.583 4.545 3.960 0.004 0.000 0.297 245 G HA3 0.583 4.545 3.960 0.004 0.000 0.297 245 G C -1.596 173.303 174.900 -0.001 0.000 1.422 245 G CA -0.803 44.298 45.100 0.001 0.000 0.942 245 G HN 0.361 nan 8.290 nan 0.000 0.510 246 L N 1.033 122.251 121.223 -0.009 0.000 2.408 246 L HA 0.701 5.044 4.340 0.004 0.000 0.268 246 L C -0.278 176.584 176.870 -0.015 0.000 0.986 246 L CA -1.001 53.837 54.840 -0.004 0.000 0.820 246 L CB 2.397 44.465 42.059 0.015 0.000 1.303 246 L HN 0.780 nan 8.230 nan 0.000 0.411 247 M N 0.918 120.511 119.600 -0.013 0.000 2.602 247 M HA 0.751 5.233 4.480 0.004 0.000 0.312 247 M C -0.768 175.534 176.300 0.005 0.000 1.181 247 M CA -0.161 55.132 55.300 -0.010 0.000 0.910 247 M CB 2.001 34.591 32.600 -0.017 0.000 1.723 247 M HN 0.222 nan 8.290 nan 0.000 0.459 248 T N 0.789 115.358 114.554 0.025 0.000 2.863 248 T HA 0.640 4.993 4.350 0.004 0.000 0.285 248 T C -0.925 173.820 174.700 0.076 0.000 1.009 248 T CA -0.622 61.517 62.100 0.065 0.000 0.989 248 T CB 1.691 70.647 68.868 0.147 0.000 1.004 248 T HN 0.826 nan 8.240 nan 0.000 0.455 249 T N 2.167 116.786 114.554 0.109 0.000 2.779 249 T HA 0.511 4.864 4.350 0.004 0.000 0.280 249 T C -0.579 174.244 174.700 0.205 0.000 0.987 249 T CA -0.530 61.669 62.100 0.165 0.000 0.966 249 T CB 0.407 69.434 68.868 0.265 0.000 0.933 249 T HN 0.322 nan 8.240 nan 0.000 0.442 250 V N 7.552 127.555 119.914 0.147 0.000 2.368 250 V HA 0.366 4.488 4.120 0.004 0.000 0.266 250 V C 0.132 176.296 176.094 0.117 0.000 1.045 250 V CA -0.637 61.753 62.300 0.150 0.000 0.899 250 V CB 0.321 32.173 31.823 0.048 0.000 1.006 250 V HN 0.813 nan 8.190 nan 0.000 0.470 251 H N 2.977 122.077 119.070 0.050 0.000 2.637 251 H HA 0.478 5.036 4.556 0.004 0.000 0.363 251 H C -0.201 175.116 175.328 -0.017 0.000 1.131 251 H CA -0.459 55.586 56.048 -0.006 0.000 1.183 251 H CB 2.309 32.096 29.762 0.040 0.000 1.637 251 H HN 0.562 nan 8.280 nan 0.000 0.531 252 S N 2.985 118.666 115.700 -0.032 0.000 2.579 252 S HA 0.066 4.538 4.470 0.004 0.000 0.275 252 S C -0.401 174.267 174.600 0.114 0.000 1.345 252 S CA -0.422 57.726 58.200 -0.087 0.000 1.031 252 S CB -0.038 63.005 63.200 -0.263 0.000 0.892 252 S HN 0.458 nan 8.310 nan 0.000 0.529 253 Y N 0.571 120.967 120.300 0.160 0.000 2.426 253 Y HA 0.504 5.056 4.550 0.004 0.000 0.344 253 Y C 0.742 176.720 175.900 0.130 0.000 1.256 253 Y CA -0.912 57.264 58.100 0.126 0.000 1.451 253 Y CB -0.530 37.973 38.460 0.072 0.000 1.342 253 Y HN 0.610 nan 8.280 nan 0.000 0.600 254 T N -2.223 112.535 114.554 0.341 0.000 2.858 254 T HA 0.678 5.030 4.350 0.004 0.000 0.285 254 T C 0.920 175.730 174.700 0.184 0.000 1.052 254 T CA -0.627 61.616 62.100 0.238 0.000 1.009 254 T CB 1.290 70.251 68.868 0.155 0.000 1.241 254 T HN 0.947 nan 8.240 nan 0.000 0.542 255 A N 0.609 123.511 122.820 0.137 0.000 2.024 255 A HA -0.009 4.313 4.320 0.004 0.000 0.220 255 A C 2.341 179.958 177.584 0.054 0.000 1.164 255 A CA 2.297 54.390 52.037 0.094 0.000 0.643 255 A CB -1.744 17.307 19.000 0.085 0.000 0.806 255 A HN 1.161 nan 8.150 nan 0.000 0.451 256 T N -2.355 112.227 114.554 0.047 0.000 3.035 256 T HA 0.003 4.356 4.350 0.004 0.000 0.268 256 T C 0.978 175.683 174.700 0.008 0.000 1.109 256 T CA 0.692 62.804 62.100 0.021 0.000 1.119 256 T CB -0.236 68.640 68.868 0.013 0.000 0.900 256 T HN 0.611 nan 8.240 nan 0.000 0.503 257 Q N 0.640 120.446 119.800 0.011 0.000 2.316 257 Q HA 0.434 4.776 4.340 0.004 0.000 0.215 257 Q C -0.353 175.604 176.000 -0.071 0.000 1.020 257 Q CA -0.674 55.112 55.803 -0.029 0.000 0.970 257 Q CB 0.673 29.396 28.738 -0.025 0.000 1.187 257 Q HN 0.132 nan 8.270 nan 0.000 0.546 258 K N 0.592 120.920 120.400 -0.120 0.000 2.259 258 K HA 0.209 4.531 4.320 0.004 0.000 0.249 258 K C 0.754 177.226 176.600 -0.213 0.000 0.942 258 K CA -0.235 55.979 56.287 -0.121 0.000 0.816 258 K CB 1.700 34.149 32.500 -0.085 0.000 1.155 258 K HN 0.786 nan 8.250 nan 0.000 0.428 259 T N -2.404 112.072 114.554 -0.131 0.000 2.857 259 T HA -0.024 4.329 4.350 0.004 0.000 0.266 259 T C 1.209 175.867 174.700 -0.071 0.000 1.048 259 T CA 0.746 62.793 62.100 -0.089 0.000 1.139 259 T CB -0.292 68.612 68.868 0.060 0.000 0.874 259 T HN 0.423 nan 8.240 nan 0.000 0.455 260 V N -1.838 118.040 119.914 -0.060 0.000 3.102 260 V HA 0.578 4.700 4.120 0.004 0.000 0.312 260 V C -1.542 174.519 176.094 -0.055 0.000 1.135 260 V CA -1.597 60.676 62.300 -0.044 0.000 1.022 260 V CB 1.715 33.526 31.823 -0.021 0.000 1.056 260 V HN -0.053 nan 8.190 nan 0.000 0.436 261 D N 2.111 122.482 120.400 -0.047 0.000 2.502 261 D HA 0.488 5.130 4.640 0.004 0.000 0.249 261 D C 0.412 176.680 176.300 -0.054 0.000 1.188 261 D CA 1.769 55.739 54.000 -0.050 0.000 0.890 261 D CB 0.723 41.496 40.800 -0.045 0.000 1.140 261 D HN 1.162 nan 8.370 nan 0.000 0.505 262 G N 1.891 110.657 108.800 -0.057 0.000 2.788 262 G HA2 0.597 4.559 3.960 0.004 0.000 0.293 262 G HA3 0.597 4.559 3.960 0.004 0.000 0.293 262 G C -2.976 171.886 174.900 -0.063 0.000 1.392 262 G CA -1.118 43.947 45.100 -0.058 0.000 0.810 262 G HN 0.165 nan 8.290 nan 0.000 0.508 263 P HA 0.428 nan 4.420 nan 0.000 0.280 263 P C -0.558 176.726 177.300 -0.028 0.000 1.244 263 P CA -0.168 62.894 63.100 -0.064 0.000 0.784 263 P CB 1.702 33.368 31.700 -0.056 0.000 0.913 264 S N 2.166 117.863 115.700 -0.006 0.000 2.564 264 S HA 0.136 4.609 4.470 0.004 0.000 0.141 264 S C 1.094 175.785 174.600 0.152 0.000 1.474 264 S CA -0.717 57.516 58.200 0.055 0.000 1.236 264 S CB -0.204 63.032 63.200 0.060 0.000 1.481 264 S HN 0.435 nan 8.310 nan 0.000 0.397 265 R N 1.714 122.293 120.500 0.131 0.000 2.193 265 R HA 0.052 4.395 4.340 0.004 0.000 0.229 265 R C 1.166 177.647 176.300 0.302 0.000 1.110 265 R CA 0.967 57.215 56.100 0.247 0.000 0.988 265 R CB -0.275 30.112 30.300 0.145 0.000 0.871 265 R HN 0.316 nan 8.270 nan 0.000 0.458 266 K N 0.335 120.834 120.400 0.165 0.000 2.361 266 K HA 0.169 4.492 4.320 0.004 0.000 0.196 266 K C 0.180 176.809 176.600 0.047 0.000 1.039 266 K CA 0.745 57.080 56.287 0.080 0.000 1.001 266 K CB 0.879 33.404 32.500 0.041 0.000 0.795 266 K HN 0.252 nan 8.250 nan 0.000 0.495 267 A N 0.250 123.141 122.820 0.119 0.000 2.839 267 A HA 0.174 4.497 4.320 0.004 0.000 0.303 267 A C -0.426 177.281 177.584 0.205 0.000 1.181 267 A CA -0.717 51.365 52.037 0.075 0.000 0.808 267 A CB -0.231 18.785 19.000 0.027 0.000 1.391 267 A HN 0.146 nan 8.150 nan 0.000 0.433 268 W N 1.350 122.636 121.300 -0.022 0.000 2.363 268 W HA -0.103 4.560 4.660 0.004 0.000 0.296 268 W C 1.992 178.499 176.519 -0.020 0.000 1.212 268 W CA 1.304 58.637 57.345 -0.019 0.000 1.260 268 W CB -0.327 29.124 29.460 -0.015 0.000 1.131 268 W HN 0.732 nan 8.180 nan 0.000 0.530 269 R N -0.211 120.414 120.500 0.209 0.000 2.148 269 R HA -0.108 4.235 4.340 0.004 0.000 0.227 269 R C 1.264 177.607 176.300 0.071 0.000 1.103 269 R CA 1.310 57.480 56.100 0.116 0.000 0.983 269 R CB -0.514 29.830 30.300 0.074 0.000 0.874 269 R HN 0.063 nan 8.270 nan 0.000 0.451 270 D N -0.133 120.306 120.400 0.065 0.000 2.348 270 D HA -0.037 4.605 4.640 0.004 0.000 0.216 270 D C 1.690 178.000 176.300 0.016 0.000 0.970 270 D CA 0.800 54.819 54.000 0.031 0.000 0.889 270 D CB -0.073 40.740 40.800 0.022 0.000 0.912 270 D HN 0.371 nan 8.370 nan 0.000 0.524 271 G N 0.144 108.960 108.800 0.027 0.000 2.623 271 G HA2 -0.109 3.854 3.960 0.004 0.000 0.214 271 G HA3 -0.109 3.854 3.960 0.004 0.000 0.214 271 G C 0.961 175.843 174.900 -0.029 0.000 1.138 271 G CA -0.142 44.954 45.100 -0.007 0.000 0.794 271 G HN 0.051 nan 8.290 nan 0.000 0.535 272 R N 0.817 121.309 120.500 -0.015 0.000 2.594 272 R HA 0.249 4.592 4.340 0.004 0.000 0.272 272 R C 0.816 177.081 176.300 -0.059 0.000 1.074 272 R CA -0.448 55.637 56.100 -0.025 0.000 1.105 272 R CB -0.026 30.276 30.300 0.003 0.000 1.008 272 R HN 0.083 nan 8.270 nan 0.000 0.472 273 G N 0.741 109.499 108.800 -0.069 0.000 2.150 273 G HA2 0.115 4.078 3.960 0.004 0.000 0.250 273 G HA3 0.115 4.078 3.960 0.004 0.000 0.250 273 G C 0.995 175.786 174.900 -0.181 0.000 1.179 273 G CA 0.318 45.343 45.100 -0.124 0.000 0.934 273 G HN 0.690 nan 8.290 nan 0.000 0.453 274 A N 2.830 125.415 122.820 -0.392 0.000 1.968 274 A HA -0.031 4.292 4.320 0.004 0.000 0.217 274 A C 1.848 179.234 177.584 -0.331 0.000 1.169 274 A CA 1.279 53.064 52.037 -0.421 0.000 0.638 274 A CB -0.256 18.301 19.000 -0.738 0.000 0.812 274 A HN 0.780 nan 8.150 nan 0.000 0.446 275 H N -0.942 118.058 119.070 -0.117 0.000 2.563 275 H HA 0.131 4.689 4.556 0.004 0.000 0.264 275 H C 1.332 176.672 175.328 0.019 0.000 0.957 275 H CA 0.969 56.990 56.048 -0.044 0.000 1.173 275 H CB 0.094 29.794 29.762 -0.103 0.000 1.420 275 H HN 0.662 nan 8.280 nan 0.000 0.551 276 Q N 0.055 119.895 119.800 0.066 0.000 2.378 276 Q HA 0.113 4.455 4.340 0.004 0.000 0.216 276 Q C 0.028 176.058 176.000 0.050 0.000 0.892 276 Q CA 0.076 55.912 55.803 0.056 0.000 0.931 276 Q CB 0.957 29.712 28.738 0.028 0.000 1.086 276 Q HN 0.240 nan 8.270 nan 0.000 0.528 277 N N 0.301 119.031 118.700 0.051 0.000 2.240 277 N HA 0.372 5.114 4.740 0.004 0.000 0.302 277 N C -1.114 174.446 175.510 0.084 0.000 1.106 277 N CA -0.465 52.619 53.050 0.056 0.000 0.778 277 N CB 2.050 40.563 38.487 0.043 0.000 1.431 277 N HN -0.017 nan 8.380 nan 0.000 0.479 278 I N 2.261 122.881 120.570 0.084 0.000 2.396 278 I HA 0.284 4.457 4.170 0.004 0.000 0.289 278 I C 0.087 176.304 176.117 0.167 0.000 1.056 278 I CA -0.017 61.354 61.300 0.118 0.000 1.365 278 I CB 0.444 38.479 38.000 0.058 0.000 1.407 278 I HN 0.245 nan 8.210 nan 0.000 0.509 279 I N 8.728 129.420 120.570 0.204 0.000 2.420 279 I HA 0.320 4.492 4.170 0.004 0.000 0.282 279 I C -2.390 173.815 176.117 0.147 0.000 1.019 279 I CA -2.102 59.292 61.300 0.157 0.000 1.130 279 I CB 1.563 39.619 38.000 0.094 0.000 1.262 279 I HN 0.233 nan 8.210 nan 0.000 0.454 280 P HA 0.248 nan 4.420 nan 0.000 0.268 280 P C -0.564 176.648 177.300 -0.146 0.000 1.205 280 P CA 0.063 63.054 63.100 -0.182 0.000 0.771 280 P CB 1.045 32.653 31.700 -0.154 0.000 0.858 281 A N 1.974 124.663 122.820 -0.218 0.000 2.568 281 A HA 0.695 5.018 4.320 0.004 0.000 0.291 281 A C -0.406 177.082 177.584 -0.159 0.000 1.159 281 A CA -0.432 51.520 52.037 -0.142 0.000 0.679 281 A CB 0.552 19.488 19.000 -0.106 0.000 1.285 281 A HN 0.481 nan 8.150 nan 0.000 0.428 282 S N -0.475 115.154 115.700 -0.118 0.000 2.603 282 S HA 0.614 5.086 4.470 0.004 0.000 0.268 282 S C 0.050 174.587 174.600 -0.104 0.000 1.317 282 S CA 0.316 58.453 58.200 -0.104 0.000 1.012 282 S CB 1.230 64.381 63.200 -0.081 0.000 0.926 282 S HN 1.517 nan 8.310 nan 0.000 0.539 283 T N 0.218 114.722 114.554 -0.083 0.000 2.886 283 T HA 0.563 4.915 4.350 0.004 0.000 0.292 283 T C 1.290 175.962 174.700 -0.046 0.000 1.012 283 T CA -0.116 61.946 62.100 -0.064 0.000 0.982 283 T CB 0.905 69.754 68.868 -0.032 0.000 1.018 283 T HN 0.825 nan 8.240 nan 0.000 0.451 284 G N 2.185 110.962 108.800 -0.039 0.000 2.479 284 G HA2 -0.047 3.915 3.960 0.004 0.000 0.220 284 G HA3 -0.047 3.915 3.960 0.004 0.000 0.220 284 G C 1.581 176.468 174.900 -0.022 0.000 1.115 284 G CA 0.936 46.019 45.100 -0.028 0.000 0.757 284 G HN 0.965 nan 8.290 nan 0.000 0.560 285 A N 0.780 123.588 122.820 -0.020 0.000 2.066 285 A HA 0.424 4.746 4.320 0.004 0.000 0.218 285 A C 2.716 180.282 177.584 -0.030 0.000 1.157 285 A CA 1.738 53.761 52.037 -0.024 0.000 0.670 285 A CB -0.428 18.556 19.000 -0.027 0.000 0.804 285 A HN 0.625 nan 8.150 nan 0.000 0.453 286 A N -0.234 122.567 122.820 -0.032 0.000 1.898 286 A HA -0.096 4.226 4.320 0.004 0.000 0.216 286 A C 2.066 179.630 177.584 -0.034 0.000 1.181 286 A CA 2.026 54.042 52.037 -0.035 0.000 0.620 286 A CB -0.260 18.716 19.000 -0.039 0.000 0.819 286 A HN 0.384 nan 8.150 nan 0.000 0.442 287 K N -0.686 119.694 120.400 -0.033 0.000 2.262 287 K HA 0.308 4.630 4.320 0.004 0.000 0.200 287 K C 1.942 178.522 176.600 -0.033 0.000 1.049 287 K CA 0.961 57.229 56.287 -0.032 0.000 0.979 287 K CB -0.140 32.342 32.500 -0.029 0.000 0.773 287 K HN 0.379 nan 8.250 nan 0.000 0.474 288 A N 0.001 122.803 122.820 -0.030 0.000 1.984 288 A HA -0.002 4.320 4.320 0.004 0.000 0.214 288 A C 2.122 179.684 177.584 -0.038 0.000 1.173 288 A CA 0.771 52.789 52.037 -0.032 0.000 0.673 288 A CB -0.514 18.474 19.000 -0.020 0.000 0.830 288 A HN 0.100 nan 8.150 nan 0.000 0.453 289 V N 1.087 120.979 119.914 -0.036 0.000 2.343 289 V HA -0.208 3.914 4.120 0.004 0.000 0.247 289 V C 2.719 178.785 176.094 -0.046 0.000 1.051 289 V CA 2.989 65.266 62.300 -0.038 0.000 1.036 289 V CB -0.746 31.054 31.823 -0.039 0.000 0.654 289 V HN 0.780 nan 8.190 nan 0.000 0.451 290 T N -3.310 111.215 114.554 -0.048 0.000 3.113 290 T HA -0.040 4.313 4.350 0.004 0.000 0.263 290 T C 1.717 176.387 174.700 -0.051 0.000 1.143 290 T CA 0.623 62.691 62.100 -0.053 0.000 1.090 290 T CB -0.207 68.632 68.868 -0.049 0.000 0.922 290 T HN 0.418 nan 8.240 nan 0.000 0.521 291 K N 1.155 121.523 120.400 -0.053 0.000 2.166 291 K HA 0.108 4.431 4.320 0.004 0.000 0.201 291 K C 2.442 178.999 176.600 -0.071 0.000 1.052 291 K CA 1.235 57.485 56.287 -0.062 0.000 0.969 291 K CB -0.205 32.252 32.500 -0.072 0.000 0.761 291 K HN 0.504 nan 8.250 nan 0.000 0.459 292 V N -1.087 118.787 119.914 -0.065 0.000 3.129 292 V HA 0.175 4.297 4.120 0.004 0.000 0.259 292 V C 1.050 177.129 176.094 -0.026 0.000 1.116 292 V CA 0.642 62.909 62.300 -0.054 0.000 1.127 292 V CB -0.303 31.495 31.823 -0.042 0.000 0.742 292 V HN 0.046 nan 8.190 nan 0.000 0.474 293 I N 1.120 121.669 120.570 -0.035 0.000 2.698 293 I HA 0.345 4.518 4.170 0.004 0.000 0.276 293 I C -2.033 174.053 176.117 -0.052 0.000 1.166 293 I CA -1.673 59.607 61.300 -0.033 0.000 1.101 293 I CB 1.823 39.797 38.000 -0.044 0.000 1.305 293 I HN 0.021 nan 8.210 nan 0.000 0.526 294 P HA -0.162 nan 4.420 nan 0.000 0.219 294 P C 1.153 178.428 177.300 -0.041 0.000 1.146 294 P CA 1.287 64.367 63.100 -0.033 0.000 0.808 294 P CB 0.222 31.913 31.700 -0.015 0.000 0.779 295 E N -0.601 119.574 120.200 -0.041 0.000 2.331 295 E HA -0.115 4.238 4.350 0.004 0.000 0.199 295 E C 1.331 177.846 176.600 -0.142 0.000 1.008 295 E CA 0.710 57.082 56.400 -0.047 0.000 0.843 295 E CB -0.411 29.308 29.700 0.031 0.000 0.761 295 E HN 0.364 nan 8.360 nan 0.000 0.507 296 L N 0.720 121.832 121.223 -0.184 0.000 2.628 296 L HA 0.107 4.449 4.340 0.004 0.000 0.229 296 L C 0.927 177.738 176.870 -0.098 0.000 1.137 296 L CA -0.220 54.505 54.840 -0.191 0.000 0.909 296 L CB -0.017 41.909 42.059 -0.221 0.000 1.137 296 L HN -0.085 nan 8.230 nan 0.000 0.470 297 K N 1.063 121.422 120.400 -0.068 0.000 2.511 297 K HA 0.061 4.383 4.320 0.004 0.000 0.280 297 K C 1.261 177.840 176.600 -0.034 0.000 1.008 297 K CA 1.036 57.297 56.287 -0.044 0.000 1.050 297 K CB 0.327 32.808 32.500 -0.032 0.000 0.889 297 K HN 0.247 nan 8.250 nan 0.000 0.484 298 G N 3.540 112.323 108.800 -0.028 0.000 2.184 298 G HA2 -0.317 3.646 3.960 0.004 0.000 0.264 298 G HA3 -0.317 3.646 3.960 0.004 0.000 0.264 298 G C 0.584 175.474 174.900 -0.016 0.000 0.975 298 G CA 0.837 45.926 45.100 -0.019 0.000 0.642 298 G HN 0.733 nan 8.290 nan 0.000 0.536 299 K N -0.769 119.615 120.400 -0.027 0.000 2.374 299 K HA 0.536 4.858 4.320 0.004 0.000 0.202 299 K C 0.345 176.933 176.600 -0.020 0.000 1.040 299 K CA 0.129 56.404 56.287 -0.020 0.000 1.085 299 K CB 0.708 33.187 32.500 -0.034 0.000 0.873 299 K HN 0.353 nan 8.250 nan 0.000 0.539 300 L N 0.081 121.287 121.223 -0.028 0.000 2.493 300 L HA 0.370 4.712 4.340 0.004 0.000 0.265 300 L C -0.608 176.247 176.870 -0.026 0.000 0.954 300 L CA -0.555 54.269 54.840 -0.027 0.000 0.844 300 L CB 2.423 44.459 42.059 -0.039 0.000 1.302 300 L HN -0.141 nan 8.230 nan 0.000 0.405 301 T N 0.838 115.380 114.554 -0.021 0.000 2.671 301 T HA 0.914 5.267 4.350 0.004 0.000 0.300 301 T C -0.931 173.754 174.700 -0.025 0.000 1.238 301 T CA 0.141 62.226 62.100 -0.025 0.000 1.020 301 T CB 2.204 71.057 68.868 -0.025 0.000 1.503 301 T HN 0.934 nan 8.240 nan 0.000 0.497 302 G N 0.381 109.162 108.800 -0.032 0.000 2.340 302 G HA2 0.574 4.537 3.960 0.004 0.000 0.299 302 G HA3 0.574 4.537 3.960 0.004 0.000 0.299 302 G C -1.553 173.313 174.900 -0.057 0.000 1.291 302 G CA -0.107 44.972 45.100 -0.035 0.000 0.841 302 G HN 1.080 nan 8.290 nan 0.000 0.500 303 M N -1.667 117.890 119.600 -0.072 0.000 2.924 303 M HA 0.911 5.393 4.480 0.004 0.000 0.271 303 M C -0.904 175.313 176.300 -0.139 0.000 1.280 303 M CA -1.034 54.187 55.300 -0.131 0.000 0.813 303 M CB 1.744 34.225 32.600 -0.200 0.000 1.658 303 M HN 1.777 nan 8.290 nan 0.000 0.467 304 A N 0.585 123.273 122.820 -0.219 0.000 2.413 304 A HA 0.915 5.238 4.320 0.004 0.000 0.307 304 A C -1.987 175.392 177.584 -0.342 0.000 1.087 304 A CA -0.565 51.381 52.037 -0.152 0.000 0.750 304 A CB 1.307 20.253 19.000 -0.090 0.000 1.296 304 A HN 0.687 nan 8.150 nan 0.000 0.423 305 F N 1.711 121.682 119.950 0.034 0.000 2.460 305 F HA 0.475 5.005 4.527 0.004 0.000 0.341 305 F C 0.597 176.434 175.800 0.061 0.000 1.130 305 F CA -0.566 57.455 58.000 0.036 0.000 0.962 305 F CB 1.705 40.724 39.000 0.032 0.000 1.171 305 F HN 0.407 nan 8.300 nan 0.000 0.436 306 R N 2.898 123.522 120.500 0.206 0.000 2.340 306 R HA 0.621 4.964 4.340 0.004 0.000 0.300 306 R C -0.391 176.030 176.300 0.202 0.000 1.069 306 R CA -0.391 55.821 56.100 0.187 0.000 0.984 306 R CB 1.252 31.629 30.300 0.129 0.000 1.003 306 R HN 0.565 nan 8.270 nan 0.000 0.459 307 V N 0.078 120.109 119.914 0.195 0.000 3.141 307 V HA 0.594 4.716 4.120 0.004 0.000 0.312 307 V C -2.511 173.717 176.094 0.224 0.000 1.157 307 V CA -2.555 59.847 62.300 0.170 0.000 1.041 307 V CB 2.596 34.487 31.823 0.115 0.000 1.071 307 V HN 0.437 nan 8.190 nan 0.000 0.441 308 P HA 0.259 nan 4.420 nan 0.000 0.218 308 P C -0.284 177.160 177.300 0.240 0.000 1.793 308 P CA 0.276 63.607 63.100 0.386 0.000 0.941 308 P CB -0.637 31.238 31.700 0.293 0.000 1.919 309 T N -3.120 111.408 114.554 -0.043 0.000 2.885 309 T HA 0.475 4.828 4.350 0.004 0.000 0.285 309 T C -2.304 171.921 174.700 -0.791 0.000 1.019 309 T CA -2.492 59.467 62.100 -0.235 0.000 1.010 309 T CB 2.358 71.148 68.868 -0.130 0.000 1.022 309 T HN -0.160 nan 8.240 nan 0.000 0.466 310 P HA 0.279 nan 4.420 nan 0.000 0.245 310 P C -0.366 176.743 177.300 -0.319 0.000 1.203 310 P CA 0.623 63.364 63.100 -0.598 0.000 0.792 310 P CB 0.176 31.804 31.700 -0.120 0.000 0.997 311 D N -1.792 118.459 120.400 -0.249 0.000 2.728 311 D HA 0.344 4.986 4.640 0.004 0.000 0.249 311 D C -1.576 174.643 176.300 -0.136 0.000 1.225 311 D CA -0.285 53.628 54.000 -0.146 0.000 0.748 311 D CB 1.306 42.067 40.800 -0.065 0.000 1.326 311 D HN -0.250 nan 8.370 nan 0.000 0.426 312 V N 0.397 120.228 119.914 -0.139 0.000 3.337 312 V HA 0.125 4.247 4.120 0.004 0.000 0.480 312 V C -0.489 175.454 176.094 -0.252 0.000 0.682 312 V CA 0.189 62.411 62.300 -0.130 0.000 2.024 312 V CB -0.933 30.902 31.823 0.021 0.000 2.475 312 V HN 0.697 nan 8.190 nan 0.000 0.501 313 S N 1.634 117.049 115.700 -0.475 0.000 2.685 313 S HA 0.922 5.394 4.470 0.004 0.000 0.282 313 S C -0.766 173.557 174.600 -0.461 0.000 1.159 313 S CA -0.247 57.571 58.200 -0.636 0.000 0.833 313 S CB 2.524 64.962 63.200 -1.269 0.000 1.151 313 S HN 1.792 nan 8.310 nan 0.000 0.485 314 V N 1.502 121.261 119.914 -0.258 0.000 2.777 314 V HA 0.607 4.730 4.120 0.004 0.000 0.306 314 V C -1.326 174.734 176.094 -0.057 0.000 1.112 314 V CA -0.433 61.681 62.300 -0.311 0.000 0.917 314 V CB 1.800 33.015 31.823 -1.014 0.000 1.018 314 V HN 0.695 nan 8.190 nan 0.000 0.426 315 V N 5.347 125.251 119.914 -0.016 0.000 2.509 315 V HA 0.502 4.625 4.120 0.004 0.000 0.284 315 V C -0.453 175.564 176.094 -0.127 0.000 1.047 315 V CA -0.164 62.120 62.300 -0.026 0.000 0.952 315 V CB 1.804 33.602 31.823 -0.041 0.000 0.988 315 V HN 0.971 nan 8.190 nan 0.000 0.469 316 D N 4.710 125.062 120.400 -0.081 0.000 2.469 316 D HA 0.342 4.984 4.640 0.004 0.000 0.251 316 D C -1.142 175.126 176.300 -0.053 0.000 1.173 316 D CA -0.428 53.518 54.000 -0.089 0.000 0.882 316 D CB 1.498 42.251 40.800 -0.078 0.000 1.129 316 D HN 0.315 nan 8.370 nan 0.000 0.549 317 L N 3.554 124.743 121.223 -0.057 0.000 2.280 317 L HA 0.573 4.915 4.340 0.004 0.000 0.287 317 L C -0.784 176.036 176.870 -0.084 0.000 1.023 317 L CA -0.087 54.724 54.840 -0.049 0.000 0.819 317 L CB 1.693 43.739 42.059 -0.023 0.000 1.212 317 L HN 0.270 nan 8.230 nan 0.000 0.420 318 T N 4.626 119.114 114.554 -0.111 0.000 2.756 318 T HA 0.488 4.841 4.350 0.004 0.000 0.290 318 T C -0.709 173.841 174.700 -0.251 0.000 0.985 318 T CA -0.205 61.759 62.100 -0.227 0.000 0.955 318 T CB 0.346 69.095 68.868 -0.198 0.000 0.930 318 T HN 0.656 nan 8.240 nan 0.000 0.451 319 C N 3.120 122.217 119.300 -0.338 0.000 2.626 319 C HA 0.635 5.098 4.460 0.004 0.000 0.310 319 C C 0.177 175.043 174.990 -0.206 0.000 1.191 319 C CA -1.038 57.869 59.018 -0.185 0.000 1.517 319 C CB 1.736 29.430 27.740 -0.077 0.000 2.102 319 C HN 0.900 nan 8.230 nan 0.000 0.479 320 R N 3.008 123.528 120.500 0.034 0.000 2.294 320 R HA 0.744 5.086 4.340 0.004 0.000 0.319 320 R C -1.341 175.031 176.300 0.119 0.000 0.984 320 R CA -0.362 55.854 56.100 0.193 0.000 0.861 320 R CB 0.546 31.032 30.300 0.311 0.000 1.104 320 R HN 0.726 nan 8.270 nan 0.000 0.451 321 L N 3.531 124.816 121.223 0.103 0.000 2.331 321 L HA 0.477 4.819 4.340 0.004 0.000 0.275 321 L C 1.058 177.991 176.870 0.105 0.000 1.022 321 L CA -0.623 54.276 54.840 0.098 0.000 0.812 321 L CB 1.844 43.931 42.059 0.046 0.000 1.257 321 L HN 0.814 nan 8.230 nan 0.000 0.435 322 A N 1.913 124.803 122.820 0.117 0.000 1.874 322 A HA 0.008 4.331 4.320 0.004 0.000 0.214 322 A C 0.867 178.507 177.584 0.093 0.000 1.189 322 A CA 0.852 52.946 52.037 0.095 0.000 0.615 322 A CB -0.146 18.904 19.000 0.084 0.000 0.830 322 A HN 0.787 nan 8.150 nan 0.000 0.443 323 Q N 0.338 120.215 119.800 0.129 0.000 2.222 323 Q HA 0.376 4.719 4.340 0.004 0.000 0.252 323 Q C -2.560 173.529 176.000 0.148 0.000 0.926 323 Q CA -2.597 53.291 55.803 0.141 0.000 0.899 323 Q CB 0.745 29.587 28.738 0.173 0.000 1.250 323 Q HN 0.182 nan 8.270 nan 0.000 0.441 324 P HA -0.055 nan 4.420 nan 0.000 0.264 324 P C -1.217 176.111 177.300 0.046 0.000 1.183 324 P CA 0.397 63.535 63.100 0.063 0.000 0.763 324 P CB 0.442 32.180 31.700 0.063 0.000 0.807 325 A N 4.799 127.533 122.820 -0.143 0.000 3.216 325 A HA 0.492 4.814 4.320 0.004 0.000 0.321 325 A C -2.557 174.873 177.584 -0.257 0.000 1.042 325 A CA -1.448 50.282 52.037 -0.511 0.000 0.838 325 A CB 0.083 18.346 19.000 -1.228 0.000 1.136 325 A HN 0.273 nan 8.150 nan 0.000 0.483 326 P HA -0.065 nan 4.420 nan 0.000 0.265 326 P C 0.486 177.810 177.300 0.042 0.000 1.187 326 P CA 0.275 63.389 63.100 0.023 0.000 0.766 326 P CB 0.392 32.125 31.700 0.055 0.000 0.820 327 Y N 2.675 122.964 120.300 -0.018 0.000 2.256 327 Y HA -0.267 4.285 4.550 0.004 0.000 0.288 327 Y C 2.423 178.363 175.900 0.066 0.000 1.155 327 Y CA 2.389 60.502 58.100 0.021 0.000 1.203 327 Y CB -0.589 37.898 38.460 0.045 0.000 0.980 327 Y HN 0.407 nan 8.280 nan 0.000 0.530 328 S N -0.488 115.284 115.700 0.121 0.000 2.382 328 S HA -0.217 4.255 4.470 0.004 0.000 0.228 328 S C 2.225 176.836 174.600 0.018 0.000 1.027 328 S CA 0.985 59.226 58.200 0.067 0.000 0.991 328 S CB -0.944 62.307 63.200 0.085 0.000 0.823 328 S HN 0.432 nan 8.310 nan 0.000 0.469 329 A N 1.595 124.444 122.820 0.047 0.000 1.968 329 A HA 0.238 4.561 4.320 0.004 0.000 0.217 329 A C 2.188 179.881 177.584 0.182 0.000 1.169 329 A CA 1.026 53.143 52.037 0.133 0.000 0.638 329 A CB -0.678 18.475 19.000 0.255 0.000 0.812 329 A HN 0.575 nan 8.150 nan 0.000 0.446 330 I N -0.346 120.222 120.570 -0.004 0.000 2.202 330 I HA -0.265 3.908 4.170 0.004 0.000 0.242 330 I C 2.409 178.397 176.117 -0.216 0.000 1.091 330 I CA 1.474 62.722 61.300 -0.085 0.000 1.368 330 I CB -0.271 37.539 38.000 -0.317 0.000 1.058 330 I HN 0.272 nan 8.210 nan 0.000 0.410 331 K N 0.420 120.664 120.400 -0.260 0.000 2.063 331 K HA -0.186 4.137 4.320 0.004 0.000 0.208 331 K C 2.058 178.515 176.600 -0.238 0.000 1.048 331 K CA 1.187 57.384 56.287 -0.149 0.000 0.928 331 K CB -0.127 32.404 32.500 0.052 0.000 0.713 331 K HN 0.235 nan 8.250 nan 0.000 0.442 332 E N 0.591 120.697 120.200 -0.156 0.000 2.106 332 E HA -0.133 4.220 4.350 0.004 0.000 0.192 332 E C 2.029 178.525 176.600 -0.174 0.000 0.984 332 E CA 1.095 57.396 56.400 -0.164 0.000 0.806 332 E CB -0.196 29.454 29.700 -0.084 0.000 0.750 332 E HN 0.310 nan 8.360 nan 0.000 0.458 333 A N 0.908 123.650 122.820 -0.130 0.000 1.902 333 A HA -0.129 4.194 4.320 0.004 0.000 0.217 333 A C 2.607 180.082 177.584 -0.181 0.000 1.181 333 A CA 1.438 53.390 52.037 -0.142 0.000 0.623 333 A CB -0.613 18.331 19.000 -0.094 0.000 0.818 333 A HN 0.137 nan 8.150 nan 0.000 0.443 334 V N 0.102 119.861 119.914 -0.257 0.000 2.307 334 V HA -0.249 3.874 4.120 0.004 0.000 0.245 334 V C 2.454 178.409 176.094 -0.233 0.000 1.045 334 V CA 2.248 64.373 62.300 -0.291 0.000 1.024 334 V CB -0.661 30.814 31.823 -0.581 0.000 0.651 334 V HN 0.513 nan 8.190 nan 0.000 0.449 335 K N 0.118 120.289 120.400 -0.382 0.000 2.063 335 K HA -0.176 4.146 4.320 0.004 0.000 0.208 335 K C 2.310 178.785 176.600 -0.207 0.000 1.048 335 K CA 1.554 57.600 56.287 -0.400 0.000 0.928 335 K CB -0.420 31.736 32.500 -0.574 0.000 0.713 335 K HN 0.476 nan 8.250 nan 0.000 0.442 336 A N 1.320 124.032 122.820 -0.180 0.000 1.902 336 A HA -0.134 4.189 4.320 0.004 0.000 0.217 336 A C 2.324 179.855 177.584 -0.088 0.000 1.181 336 A CA 1.905 53.870 52.037 -0.120 0.000 0.623 336 A CB -0.588 18.343 19.000 -0.115 0.000 0.818 336 A HN 0.363 nan 8.150 nan 0.000 0.443 337 A N -0.228 122.537 122.820 -0.092 0.000 1.898 337 A HA 0.209 4.532 4.320 0.004 0.000 0.216 337 A C 2.487 180.055 177.584 -0.027 0.000 1.181 337 A CA 1.931 53.934 52.037 -0.057 0.000 0.620 337 A CB -0.950 18.015 19.000 -0.058 0.000 0.819 337 A HN 1.033 nan 8.150 nan 0.000 0.442 338 A N -0.303 122.501 122.820 -0.027 0.000 1.930 338 A HA -0.122 4.201 4.320 0.004 0.000 0.217 338 A C 2.085 179.681 177.584 0.020 0.000 1.175 338 A CA 1.750 53.796 52.037 0.016 0.000 0.627 338 A CB -0.333 18.688 19.000 0.035 0.000 0.815 338 A HN 0.530 nan 8.150 nan 0.000 0.443 339 K N -0.994 119.399 120.400 -0.011 0.000 2.305 339 K HA 0.092 4.415 4.320 0.004 0.000 0.199 339 K C 1.588 178.188 176.600 0.000 0.000 1.047 339 K CA 0.621 56.905 56.287 -0.004 0.000 0.976 339 K CB 0.056 32.539 32.500 -0.028 0.000 0.765 339 K HN 0.457 nan 8.250 nan 0.000 0.474 340 G N 1.128 109.923 108.800 -0.008 0.000 2.930 340 G HA2 0.026 3.989 3.960 0.004 0.000 0.209 340 G HA3 0.026 3.989 3.960 0.004 0.000 0.209 340 G C -1.690 173.210 174.900 0.001 0.000 2.018 340 G CA -0.344 44.751 45.100 -0.008 0.000 0.751 340 G HN -0.058 nan 8.290 nan 0.000 0.770 341 P HA 0.039 nan 4.420 nan 0.000 0.223 341 P C 1.144 178.447 177.300 0.006 0.000 1.151 341 P CA 1.105 64.204 63.100 -0.002 0.000 0.787 341 P CB 0.141 31.834 31.700 -0.011 0.000 0.788 342 M N -1.034 118.573 119.600 0.012 0.000 2.560 342 M HA 0.287 4.770 4.480 0.004 0.000 0.297 342 M C 0.400 176.736 176.300 0.061 0.000 1.201 342 M CA -0.569 54.749 55.300 0.030 0.000 0.973 342 M CB 0.433 33.049 32.600 0.026 0.000 1.401 342 M HN -0.211 nan 8.290 nan 0.000 0.497 343 A N 0.690 123.544 122.820 0.055 0.000 2.546 343 A HA 0.412 4.734 4.320 0.004 0.000 0.243 343 A C 1.441 179.083 177.584 0.097 0.000 1.063 343 A CA 1.154 53.240 52.037 0.083 0.000 0.757 343 A CB -0.427 18.607 19.000 0.057 0.000 0.991 343 A HN 0.901 nan 8.150 nan 0.000 0.503 344 G N 1.426 110.325 108.800 0.164 0.000 2.234 344 G HA2 -0.293 3.669 3.960 0.004 0.000 0.260 344 G HA3 -0.293 3.669 3.960 0.004 0.000 0.260 344 G C 0.742 175.706 174.900 0.106 0.000 0.987 344 G CA 0.807 45.950 45.100 0.071 0.000 0.625 344 G HN 0.723 nan 8.290 nan 0.000 0.532 345 I N -0.908 119.771 120.570 0.181 0.000 3.132 345 I HA 0.400 4.572 4.170 0.004 0.000 0.255 345 I C 0.740 176.980 176.117 0.206 0.000 1.118 345 I CA 0.083 61.473 61.300 0.149 0.000 1.463 345 I CB 0.241 38.285 38.000 0.074 0.000 1.356 345 I HN 0.158 nan 8.210 nan 0.000 0.463 346 L N 1.334 122.658 121.223 0.167 0.000 2.313 346 L HA 0.769 5.112 4.340 0.004 0.000 0.283 346 L C -0.279 176.638 176.870 0.080 0.000 1.013 346 L CA -0.309 54.601 54.840 0.117 0.000 0.816 346 L CB 1.063 43.165 42.059 0.072 0.000 1.236 346 L HN 0.099 nan 8.230 nan 0.000 0.419 347 A N 4.304 127.107 122.820 -0.027 0.000 2.344 347 A HA 0.749 5.071 4.320 0.004 0.000 0.307 347 A C -1.890 175.766 177.584 0.120 0.000 1.151 347 A CA -0.472 51.497 52.037 -0.113 0.000 0.842 347 A CB 1.065 19.691 19.000 -0.623 0.000 1.350 347 A HN 0.763 nan 8.150 nan 0.000 0.459 348 Y N -0.380 119.933 120.300 0.021 0.000 2.396 348 Y HA 0.594 5.147 4.550 0.004 0.000 0.332 348 Y C -0.326 175.656 175.900 0.137 0.000 1.034 348 Y CA -0.085 58.097 58.100 0.137 0.000 1.057 348 Y CB 2.043 40.551 38.460 0.080 0.000 1.220 348 Y HN 0.824 nan 8.280 nan 0.000 0.440 349 T N 4.119 118.511 114.554 -0.269 0.000 2.906 349 T HA 0.380 4.732 4.350 0.004 0.000 0.295 349 T C -0.353 174.137 174.700 -0.351 0.000 1.061 349 T CA -0.495 61.500 62.100 -0.176 0.000 1.000 349 T CB 1.471 70.358 68.868 0.030 0.000 1.103 349 T HN 0.849 nan 8.240 nan 0.000 0.486 350 E N 1.586 121.712 120.200 -0.124 0.000 2.603 350 E HA 0.181 4.534 4.350 0.004 0.000 0.211 350 E C -0.680 175.920 176.600 0.001 0.000 0.995 350 E CA -0.398 55.976 56.400 -0.044 0.000 0.990 350 E CB 0.562 30.303 29.700 0.068 0.000 1.036 350 E HN 0.517 nan 8.360 nan 0.000 0.475 351 D N 1.575 121.971 120.400 -0.006 0.000 2.354 351 D HA 0.061 4.703 4.640 0.004 0.000 0.247 351 D C 0.415 176.708 176.300 -0.011 0.000 1.138 351 D CA -0.024 53.968 54.000 -0.013 0.000 0.958 351 D CB 0.757 41.534 40.800 -0.039 0.000 1.144 351 D HN -0.120 nan 8.370 nan 0.000 0.458 352 E N 0.864 121.049 120.200 -0.025 0.000 2.261 352 E HA 0.126 4.478 4.350 0.004 0.000 0.308 352 E C -0.154 176.417 176.600 -0.048 0.000 1.400 352 E CA -0.231 56.159 56.400 -0.016 0.000 1.542 352 E CB -0.220 29.469 29.700 -0.018 0.000 1.369 352 E HN 0.231 nan 8.360 nan 0.000 0.493 353 V N -0.813 119.072 119.914 -0.049 0.000 2.953 353 V HA 0.547 4.670 4.120 0.004 0.000 0.304 353 V C 0.637 176.624 176.094 -0.178 0.000 1.073 353 V CA -0.746 61.444 62.300 -0.184 0.000 1.064 353 V CB 1.277 32.949 31.823 -0.250 0.000 1.047 353 V HN 0.106 nan 8.190 nan 0.000 0.478 354 V N 0.001 119.700 119.914 -0.358 0.000 3.156 354 V HA 0.649 4.772 4.120 0.004 0.000 0.311 354 V C 1.311 177.037 176.094 -0.612 0.000 1.208 354 V CA 0.066 62.168 62.300 -0.330 0.000 1.063 354 V CB 0.869 32.608 31.823 -0.141 0.000 1.098 354 V HN 1.263 nan 8.190 nan 0.000 0.452 355 S N 0.194 115.641 115.700 -0.422 0.000 2.370 355 S HA -0.233 4.240 4.470 0.004 0.000 0.226 355 S C 1.797 176.267 174.600 -0.217 0.000 1.033 355 S CA 2.259 60.275 58.200 -0.307 0.000 1.011 355 S CB -1.487 61.751 63.200 0.063 0.000 0.852 355 S HN 1.656 nan 8.310 nan 0.000 0.457 356 T N -0.266 114.161 114.554 -0.212 0.000 2.929 356 T HA -0.082 4.271 4.350 0.004 0.000 0.271 356 T C 1.153 175.678 174.700 -0.291 0.000 1.085 356 T CA 1.297 63.278 62.100 -0.198 0.000 1.125 356 T CB -0.674 68.096 68.868 -0.164 0.000 0.874 356 T HN 0.317 nan 8.240 nan 0.000 0.494 357 D N 0.662 120.774 120.400 -0.480 0.000 2.350 357 D HA 0.023 4.666 4.640 0.004 0.000 0.216 357 D C 0.595 176.347 176.300 -0.913 0.000 0.968 357 D CA 0.666 54.238 54.000 -0.714 0.000 0.894 357 D CB -0.227 40.023 40.800 -0.916 0.000 0.909 357 D HN 0.530 nan 8.370 nan 0.000 0.520 358 F N 0.061 119.860 119.950 -0.251 0.000 2.653 358 F HA 0.245 4.774 4.527 0.004 0.000 0.304 358 F C 0.816 176.561 175.800 -0.092 0.000 1.092 358 F CA -0.472 57.438 58.000 -0.150 0.000 1.279 358 F CB -0.082 38.838 39.000 -0.134 0.000 1.044 358 F HN -0.258 nan 8.300 nan 0.000 0.564 359 L N 0.949 122.155 121.223 -0.028 0.000 2.534 359 L HA 0.241 4.584 4.340 0.004 0.000 0.271 359 L C 1.404 178.218 176.870 -0.094 0.000 1.178 359 L CA 0.744 55.566 54.840 -0.030 0.000 0.907 359 L CB -0.217 41.781 42.059 -0.101 0.000 1.164 359 L HN 0.542 nan 8.230 nan 0.000 0.482 360 G N 1.660 110.354 108.800 -0.177 0.000 2.176 360 G HA2 -0.252 3.710 3.960 0.004 0.000 0.253 360 G HA3 -0.252 3.710 3.960 0.004 0.000 0.253 360 G C 0.168 174.865 174.900 -0.339 0.000 0.979 360 G CA -0.056 44.651 45.100 -0.655 0.000 0.641 360 G HN 0.662 nan 8.290 nan 0.000 0.530 361 D N 0.880 121.269 120.400 -0.018 0.000 2.350 361 D HA 0.379 5.021 4.640 0.004 0.000 0.249 361 D C 1.857 178.251 176.300 0.157 0.000 1.119 361 D CA 0.791 54.871 54.000 0.133 0.000 0.886 361 D CB 0.977 41.974 40.800 0.328 0.000 1.195 361 D HN 0.286 nan 8.370 nan 0.000 0.437 362 T N 0.320 114.880 114.554 0.009 0.000 3.107 362 T HA 0.040 4.392 4.350 0.004 0.000 0.249 362 T C 0.665 175.298 174.700 -0.113 0.000 1.096 362 T CA 0.081 62.080 62.100 -0.167 0.000 1.012 362 T CB -0.176 68.376 68.868 -0.527 0.000 0.977 362 T HN 0.354 nan 8.240 nan 0.000 0.527 363 H N 0.980 120.098 119.070 0.079 0.000 2.690 363 H HA 0.422 4.981 4.556 0.004 0.000 0.365 363 H C 1.427 176.823 175.328 0.115 0.000 1.142 363 H CA 0.175 56.277 56.048 0.090 0.000 1.417 363 H CB 0.932 30.754 29.762 0.101 0.000 1.446 363 H HN 0.032 nan 8.280 nan 0.000 0.599 364 S N 0.226 116.056 115.700 0.216 0.000 2.428 364 S HA -0.024 4.449 4.470 0.004 0.000 0.230 364 S C 0.489 175.173 174.600 0.141 0.000 1.014 364 S CA 0.883 59.180 58.200 0.161 0.000 0.957 364 S CB 0.243 63.503 63.200 0.100 0.000 0.784 364 S HN 0.547 nan 8.310 nan 0.000 0.499 365 S N 0.060 115.850 115.700 0.151 0.000 2.626 365 S HA 0.544 5.017 4.470 0.004 0.000 0.275 365 S C -1.783 172.872 174.600 0.092 0.000 1.175 365 S CA -0.680 57.578 58.200 0.097 0.000 0.982 365 S CB 0.407 63.643 63.200 0.060 0.000 1.093 365 S HN 0.107 nan 8.310 nan 0.000 0.472 366 I N 5.128 125.724 120.570 0.044 0.000 2.390 366 I HA 0.407 4.579 4.170 0.004 0.000 0.283 366 I C -0.380 175.795 176.117 0.098 0.000 1.016 366 I CA -0.366 60.941 61.300 0.011 0.000 1.151 366 I CB 1.028 38.933 38.000 -0.160 0.000 1.293 366 I HN 0.628 nan 8.210 nan 0.000 0.458 367 F N 5.850 125.802 119.950 0.003 0.000 2.504 367 F HA 0.197 4.727 4.527 0.004 0.000 0.369 367 F C 0.655 176.434 175.800 -0.036 0.000 1.082 367 F CA 0.030 58.029 58.000 -0.001 0.000 1.216 367 F CB 0.441 39.470 39.000 0.049 0.000 1.108 367 F HN 0.447 nan 8.300 nan 0.000 0.554 368 D N 5.800 125.907 120.400 -0.489 0.000 2.485 368 D HA 0.273 4.915 4.640 0.004 0.000 0.221 368 D C 0.759 176.760 176.300 -0.499 0.000 1.112 368 D CA 0.170 54.008 54.000 -0.269 0.000 0.911 368 D CB 1.325 42.131 40.800 0.010 0.000 1.019 368 D HN 0.729 nan 8.370 nan 0.000 0.516 369 A N 4.629 127.245 122.820 -0.340 0.000 1.902 369 A HA -0.170 4.153 4.320 0.004 0.000 0.217 369 A C 1.939 179.582 177.584 0.099 0.000 1.181 369 A CA 1.168 53.180 52.037 -0.041 0.000 0.623 369 A CB -0.109 18.932 19.000 0.068 0.000 0.818 369 A HN 0.524 nan 8.150 nan 0.000 0.443 370 K N -0.559 119.853 120.400 0.020 0.000 2.366 370 K HA 0.112 4.435 4.320 0.004 0.000 0.198 370 K C 1.951 178.535 176.600 -0.026 0.000 1.044 370 K CA 0.750 57.052 56.287 0.024 0.000 0.973 370 K CB -0.120 32.395 32.500 0.024 0.000 0.767 370 K HN 0.448 nan 8.250 nan 0.000 0.475 371 A N 1.494 124.283 122.820 -0.051 0.000 2.081 371 A HA 0.117 4.440 4.320 0.004 0.000 0.214 371 A C 1.289 178.802 177.584 -0.118 0.000 1.158 371 A CA 0.480 52.477 52.037 -0.067 0.000 0.724 371 A CB -0.255 18.719 19.000 -0.043 0.000 0.826 371 A HN 0.279 nan 8.150 nan 0.000 0.463 372 G N -0.511 108.210 108.800 -0.132 0.000 2.634 372 G HA2 0.467 4.430 3.960 0.004 0.000 0.255 372 G HA3 0.467 4.430 3.960 0.004 0.000 0.255 372 G C -0.371 174.372 174.900 -0.262 0.000 1.205 372 G CA -0.181 44.843 45.100 -0.128 0.000 0.884 372 G HN 0.308 nan 8.290 nan 0.000 0.549 373 I N -0.184 120.253 120.570 -0.221 0.000 2.686 373 I HA 0.535 4.707 4.170 0.004 0.000 0.295 373 I C -0.025 175.980 176.117 -0.186 0.000 1.114 373 I CA -1.041 60.114 61.300 -0.242 0.000 1.038 373 I CB 2.486 40.409 38.000 -0.128 0.000 1.238 373 I HN 0.561 nan 8.210 nan 0.000 0.420 374 A N 4.602 127.308 122.820 -0.191 0.000 2.273 374 A HA 0.523 4.845 4.320 0.004 0.000 0.315 374 A C 0.327 177.908 177.584 -0.005 0.000 1.256 374 A CA -0.417 51.590 52.037 -0.051 0.000 0.851 374 A CB 1.010 20.006 19.000 -0.007 0.000 1.172 374 A HN 0.811 nan 8.150 nan 0.000 0.508 375 L N 2.561 123.826 121.223 0.070 0.000 2.056 375 L HA 0.059 4.401 4.340 0.004 0.000 0.207 375 L C 0.679 177.600 176.870 0.084 0.000 1.078 375 L CA 2.425 57.330 54.840 0.108 0.000 0.749 375 L CB -0.426 41.779 42.059 0.243 0.000 0.901 375 L HN 0.980 nan 8.230 nan 0.000 0.433 376 N N -4.904 113.858 118.700 0.104 0.000 3.277 376 N HA 0.143 4.886 4.740 0.004 0.000 0.278 376 N C -0.094 175.457 175.510 0.068 0.000 1.544 376 N CA -0.288 52.806 53.050 0.073 0.000 0.869 376 N CB -0.195 38.331 38.487 0.066 0.000 1.584 376 N HN -0.269 nan 8.380 nan 0.000 0.564 377 D N -1.093 119.335 120.400 0.047 0.000 2.309 377 D HA -0.042 4.601 4.640 0.004 0.000 0.212 377 D C -0.029 176.278 176.300 0.011 0.000 0.968 377 D CA 1.342 55.356 54.000 0.023 0.000 0.882 377 D CB -0.335 40.479 40.800 0.023 0.000 0.918 377 D HN 0.533 nan 8.370 nan 0.000 0.503 378 N N -1.370 117.368 118.700 0.062 0.000 2.177 378 N HA 0.132 4.875 4.740 0.004 0.000 0.218 378 N C -0.846 174.775 175.510 0.184 0.000 1.182 378 N CA -0.207 52.894 53.050 0.085 0.000 0.882 378 N CB 0.903 39.444 38.487 0.091 0.000 1.052 378 N HN -0.055 nan 8.380 nan 0.000 0.519 379 F N 1.685 121.628 119.950 -0.011 0.000 2.671 379 F HA 0.484 5.013 4.527 0.004 0.000 0.332 379 F C -0.856 174.946 175.800 0.003 0.000 1.189 379 F CA -1.100 56.900 58.000 -0.001 0.000 0.988 379 F CB 0.991 39.991 39.000 0.001 0.000 1.258 379 F HN -0.204 nan 8.300 nan 0.000 0.471 380 V N 2.336 122.051 119.914 -0.332 0.000 3.078 380 V HA 0.659 4.781 4.120 0.004 0.000 0.311 380 V C -1.579 174.365 176.094 -0.249 0.000 1.138 380 V CA -1.076 61.117 62.300 -0.179 0.000 1.007 380 V CB 2.061 33.870 31.823 -0.023 0.000 1.045 380 V HN 0.727 nan 8.190 nan 0.000 0.432 381 K N 2.778 123.101 120.400 -0.129 0.000 2.394 381 K HA 0.705 5.028 4.320 0.004 0.000 0.260 381 K C -1.636 174.947 176.600 -0.029 0.000 0.967 381 K CA -0.689 55.533 56.287 -0.109 0.000 0.855 381 K CB 1.475 33.908 32.500 -0.110 0.000 1.101 381 K HN 0.860 nan 8.250 nan 0.000 0.433 382 L N 5.277 126.495 121.223 -0.008 0.000 2.329 382 L HA 0.532 4.874 4.340 0.004 0.000 0.279 382 L C -0.427 176.392 176.870 -0.085 0.000 1.014 382 L CA -1.229 53.636 54.840 0.043 0.000 0.814 382 L CB 1.514 43.695 42.059 0.203 0.000 1.257 382 L HN 0.500 nan 8.230 nan 0.000 0.424 383 I N 1.925 122.350 120.570 -0.241 0.000 2.406 383 I HA 0.430 4.603 4.170 0.004 0.000 0.290 383 I C -0.157 175.728 176.117 -0.386 0.000 0.999 383 I CA -0.145 60.958 61.300 -0.328 0.000 1.124 383 I CB 1.680 39.464 38.000 -0.360 0.000 1.289 383 I HN 0.516 nan 8.210 nan 0.000 0.441 384 S N 5.578 121.078 115.700 -0.333 0.000 2.575 384 S HA 0.613 5.086 4.470 0.004 0.000 0.278 384 S C -1.464 172.987 174.600 -0.247 0.000 1.139 384 S CA -0.494 57.580 58.200 -0.211 0.000 0.954 384 S CB 0.881 64.075 63.200 -0.010 0.000 1.054 384 S HN 0.407 nan 8.310 nan 0.000 0.483 385 W N 3.678 124.867 121.300 -0.186 0.000 2.359 385 W HA 0.672 5.335 4.660 0.004 0.000 0.344 385 W C -0.431 176.058 176.519 -0.049 0.000 1.170 385 W CA -0.410 56.772 57.345 -0.271 0.000 1.296 385 W CB 0.738 29.628 29.460 -0.949 0.000 1.197 385 W HN 0.689 nan 8.180 nan 0.000 0.618 386 Y N -0.819 119.509 120.300 0.047 0.000 2.424 386 Y HA 0.228 4.781 4.550 0.004 0.000 0.323 386 Y C -0.985 174.979 175.900 0.106 0.000 1.174 386 Y CA -1.581 56.552 58.100 0.055 0.000 1.060 386 Y CB 0.853 39.347 38.460 0.056 0.000 1.314 386 Y HN 0.273 nan 8.280 nan 0.000 0.439 387 D N 4.133 124.657 120.400 0.207 0.000 2.359 387 D HA 0.000 4.643 4.640 0.004 0.000 0.250 387 D C 0.694 177.116 176.300 0.203 0.000 1.264 387 D CA 0.148 54.249 54.000 0.167 0.000 0.911 387 D CB 0.599 41.548 40.800 0.249 0.000 1.056 387 D HN 0.858 nan 8.370 nan 0.000 0.499 388 N N 3.462 122.185 118.700 0.039 0.000 2.223 388 N HA -0.196 4.546 4.740 0.004 0.000 0.185 388 N C 0.888 176.525 175.510 0.212 0.000 1.016 388 N CA 0.960 54.094 53.050 0.140 0.000 0.863 388 N CB 0.039 38.464 38.487 -0.104 0.000 0.983 388 N HN 0.539 nan 8.380 nan 0.000 0.429 389 E N -0.400 119.927 120.200 0.212 0.000 2.060 389 E HA -0.085 4.268 4.350 0.004 0.000 0.189 389 E C 1.456 178.204 176.600 0.247 0.000 0.974 389 E CA 0.720 57.263 56.400 0.240 0.000 0.808 389 E CB -0.143 29.735 29.700 0.298 0.000 0.768 389 E HN 0.316 nan 8.360 nan 0.000 0.453 390 Y N 0.668 121.034 120.300 0.111 0.000 2.301 390 Y HA 0.048 4.600 4.550 0.004 0.000 0.295 390 Y C 2.328 178.332 175.900 0.172 0.000 1.119 390 Y CA 1.364 59.495 58.100 0.052 0.000 1.162 390 Y CB -0.235 38.180 38.460 -0.074 0.000 1.046 390 Y HN 0.027 nan 8.280 nan 0.000 0.538 391 G N -1.076 107.929 108.800 0.342 0.000 2.421 391 G HA2 -0.360 3.602 3.960 0.004 0.000 0.216 391 G HA3 -0.360 3.602 3.960 0.004 0.000 0.216 391 G C 1.544 176.584 174.900 0.233 0.000 1.171 391 G CA 1.082 46.342 45.100 0.265 0.000 0.775 391 G HN 0.515 nan 8.290 nan 0.000 0.543 392 Y N 2.015 122.409 120.300 0.157 0.000 2.181 392 Y HA -0.144 4.408 4.550 0.004 0.000 0.288 392 Y C 3.130 179.068 175.900 0.063 0.000 1.146 392 Y CA 1.864 60.033 58.100 0.115 0.000 1.164 392 Y CB -0.133 38.406 38.460 0.132 0.000 0.982 392 Y HN 0.230 nan 8.280 nan 0.000 0.515 393 S N -0.746 115.021 115.700 0.111 0.000 2.382 393 S HA -0.204 4.269 4.470 0.004 0.000 0.228 393 S C 1.789 176.278 174.600 -0.185 0.000 1.027 393 S CA 1.240 59.403 58.200 -0.061 0.000 0.991 393 S CB -0.532 62.599 63.200 -0.116 0.000 0.823 393 S HN 0.614 nan 8.310 nan 0.000 0.469 394 H N 0.965 119.926 119.070 -0.182 0.000 2.387 394 H HA 0.041 4.599 4.556 0.004 0.000 0.299 394 H C 2.259 177.500 175.328 -0.145 0.000 1.090 394 H CA 1.115 57.069 56.048 -0.156 0.000 1.332 394 H CB 0.081 29.776 29.762 -0.113 0.000 1.386 394 H HN 0.151 nan 8.280 nan 0.000 0.516 395 R N 0.541 120.995 120.500 -0.076 0.000 2.115 395 R HA -0.063 4.280 4.340 0.004 0.000 0.230 395 R C 2.505 178.672 176.300 -0.222 0.000 1.111 395 R CA 0.363 56.375 56.100 -0.146 0.000 0.976 395 R CB -0.908 29.284 30.300 -0.180 0.000 0.870 395 R HN 0.171 nan 8.270 nan 0.000 0.445 396 V N 0.740 120.462 119.914 -0.320 0.000 2.287 396 V HA -0.232 3.890 4.120 0.004 0.000 0.248 396 V C 2.553 178.555 176.094 -0.154 0.000 1.053 396 V CA 1.766 63.916 62.300 -0.249 0.000 1.027 396 V CB -0.508 31.185 31.823 -0.217 0.000 0.646 396 V HN 0.018 nan 8.190 nan 0.000 0.447 397 V N 0.130 119.946 119.914 -0.164 0.000 2.295 397 V HA -0.262 3.861 4.120 0.004 0.000 0.246 397 V C 2.298 178.332 176.094 -0.101 0.000 1.049 397 V CA 2.213 64.426 62.300 -0.145 0.000 1.024 397 V CB -0.795 30.909 31.823 -0.198 0.000 0.648 397 V HN 0.556 nan 8.190 nan 0.000 0.447 398 D N 0.003 120.354 120.400 -0.082 0.000 2.123 398 D HA -0.176 4.466 4.640 0.004 0.000 0.196 398 D C 1.984 178.271 176.300 -0.021 0.000 0.992 398 D CA 1.321 55.298 54.000 -0.039 0.000 0.833 398 D CB -0.305 40.477 40.800 -0.031 0.000 0.954 398 D HN 0.369 nan 8.370 nan 0.000 0.455 399 L N 0.577 121.767 121.223 -0.057 0.000 2.093 399 L HA -0.077 4.265 4.340 0.004 0.000 0.208 399 L C 2.185 179.039 176.870 -0.026 0.000 1.085 399 L CA 1.224 56.035 54.840 -0.049 0.000 0.755 399 L CB -0.527 41.484 42.059 -0.081 0.000 0.904 399 L HN -0.010 nan 8.230 nan 0.000 0.435 400 L N -0.756 120.445 121.223 -0.036 0.000 2.012 400 L HA -0.233 4.110 4.340 0.004 0.000 0.210 400 L C 2.773 179.625 176.870 -0.030 0.000 1.073 400 L CA 1.599 56.432 54.840 -0.011 0.000 0.748 400 L CB -0.475 41.553 42.059 -0.052 0.000 0.891 400 L HN 0.210 nan 8.230 nan 0.000 0.431 401 R N -1.457 119.018 120.500 -0.041 0.000 2.096 401 R HA -0.213 4.130 4.340 0.004 0.000 0.235 401 R C 2.275 178.605 176.300 0.050 0.000 1.127 401 R CA 1.644 57.731 56.100 -0.021 0.000 0.968 401 R CB -0.509 29.777 30.300 -0.024 0.000 0.861 401 R HN 0.287 nan 8.270 nan 0.000 0.440 402 Y N 1.091 121.358 120.300 -0.055 0.000 2.163 402 Y HA -0.188 4.364 4.550 0.004 0.000 0.288 402 Y C 2.155 178.018 175.900 -0.062 0.000 1.136 402 Y CA 1.630 59.694 58.100 -0.059 0.000 1.147 402 Y CB -0.125 38.275 38.460 -0.100 0.000 0.987 402 Y HN -0.086 nan 8.280 nan 0.000 0.509 403 M N -1.287 118.245 119.600 -0.113 0.000 2.080 403 M HA -0.222 4.261 4.480 0.004 0.000 0.260 403 M C 2.070 178.391 176.300 0.036 0.000 1.068 403 M CA 2.124 57.300 55.300 -0.207 0.000 1.109 403 M CB -0.620 31.850 32.600 -0.217 0.000 1.342 403 M HN 0.396 nan 8.290 nan 0.000 0.405 404 F N 0.901 120.795 119.950 -0.095 0.000 2.134 404 F HA -0.238 4.291 4.527 0.004 0.000 0.299 404 F C 2.775 178.497 175.800 -0.129 0.000 1.097 404 F CA 1.830 59.736 58.000 -0.158 0.000 1.264 404 F CB -0.379 38.373 39.000 -0.413 0.000 1.001 404 F HN 0.218 nan 8.300 nan 0.000 0.479 405 S N 0.192 115.832 115.700 -0.100 0.000 2.402 405 S HA -0.145 4.328 4.470 0.004 0.000 0.229 405 S C 2.171 176.614 174.600 -0.261 0.000 1.021 405 S CA 0.630 58.725 58.200 -0.176 0.000 0.974 405 S CB -0.444 62.685 63.200 -0.119 0.000 0.800 405 S HN 0.332 nan 8.310 nan 0.000 0.484 406 R N 1.434 121.748 120.500 -0.309 0.000 2.093 406 R HA 0.098 4.440 4.340 0.004 0.000 0.224 406 R C 1.567 177.782 176.300 -0.141 0.000 1.101 406 R CA 1.251 57.212 56.100 -0.233 0.000 0.979 406 R CB -1.050 29.120 30.300 -0.217 0.000 0.877 406 R HN 0.486 nan 8.270 nan 0.000 0.441 407 D N 1.134 121.469 120.400 -0.107 0.000 2.263 407 D HA -0.072 4.571 4.640 0.004 0.000 0.208 407 D C 1.616 177.797 176.300 -0.199 0.000 0.971 407 D CA 1.060 55.003 54.000 -0.095 0.000 0.867 407 D CB -0.106 40.706 40.800 0.021 0.000 0.929 407 D HN 0.149 nan 8.370 nan 0.000 0.492 408 A N 0.905 123.538 122.820 -0.312 0.000 2.131 408 A HA -0.216 4.107 4.320 0.004 0.000 0.220 408 A C 1.909 179.397 177.584 -0.160 0.000 1.158 408 A CA 1.137 53.009 52.037 -0.275 0.000 0.665 408 A CB -0.566 18.256 19.000 -0.296 0.000 0.795 408 A HN 0.213 nan 8.150 nan 0.000 0.460 409 E N -0.305 119.814 120.200 -0.136 0.000 2.396 409 E HA -0.140 4.212 4.350 0.004 0.000 0.200 409 E C 0.577 177.126 176.600 -0.084 0.000 1.023 409 E CA 0.334 56.675 56.400 -0.098 0.000 0.857 409 E CB -0.177 29.467 29.700 -0.093 0.000 0.775 409 E HN 0.672 nan 8.360 nan 0.000 0.525 410 N N 0.000 118.645 118.700 -0.091 0.000 1.763 410 N HA 0.000 4.742 4.740 0.004 0.000 0.220 410 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 410 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 410 N HN 0.000 nan 8.380 nan 0.000 0.667