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 3pfw_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 FSRDAE 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 0.000 176.458 176.300 0.263 0.000 0.893 74 R CA 0.000 56.206 56.100 0.177 0.000 0.921 74 R CB 0.000 30.356 30.300 0.093 0.000 0.687 75 E N 0.860 121.135 120.200 0.126 0.000 2.312 75 E HA 0.684 5.032 4.350 -0.003 0.000 0.267 75 E C -0.967 175.235 176.600 -0.662 0.000 0.894 75 E CA -1.109 55.193 56.400 -0.164 0.000 0.773 75 E CB 2.116 31.737 29.700 -0.132 0.000 1.241 75 E HN 0.239 nan 8.360 nan 0.000 0.432 76 L N 2.729 123.158 121.223 -1.324 0.000 2.477 76 L HA 0.206 4.545 4.340 -0.003 0.000 0.272 76 L C -0.492 176.033 176.870 -0.575 0.000 1.157 76 L CA 0.824 54.888 54.840 -1.294 0.000 0.889 76 L CB 0.358 41.699 42.059 -1.198 0.000 1.158 76 L HN 0.776 nan 8.230 nan 0.000 0.473 77 T N 2.651 116.979 114.554 -0.376 0.000 2.863 77 T HA 0.792 5.140 4.350 -0.003 0.000 0.285 77 T C -0.511 174.113 174.700 -0.126 0.000 1.009 77 T CA -0.818 61.173 62.100 -0.182 0.000 0.989 77 T CB 1.617 70.444 68.868 -0.068 0.000 1.004 77 T HN 0.334 nan 8.240 nan 0.000 0.455 78 V N 1.402 121.253 119.914 -0.104 0.000 2.680 78 V HA 0.865 4.983 4.120 -0.003 0.000 0.309 78 V C 0.615 176.673 176.094 -0.059 0.000 1.052 78 V CA -0.696 61.550 62.300 -0.090 0.000 0.908 78 V CB 2.064 33.818 31.823 -0.115 0.000 1.001 78 V HN 1.304 nan 8.190 nan 0.000 0.431 79 G N 3.055 111.776 108.800 -0.131 0.000 2.482 79 G HA2 0.786 4.744 3.960 -0.003 0.000 0.317 79 G HA3 0.786 4.744 3.960 -0.003 0.000 0.317 79 G C -1.220 173.649 174.900 -0.053 0.000 1.241 79 G CA -0.597 44.477 45.100 -0.043 0.000 0.967 79 G HN 0.588 nan 8.290 nan 0.000 0.482 80 I N 1.480 122.141 120.570 0.152 0.000 2.389 80 I HA 0.232 4.400 4.170 -0.003 0.000 0.288 80 I C -0.705 175.586 176.117 0.290 0.000 0.999 80 I CA -0.918 60.476 61.300 0.157 0.000 1.129 80 I CB 2.166 40.267 38.000 0.168 0.000 1.288 80 I HN 0.317 nan 8.210 nan 0.000 0.444 81 N N 4.925 123.786 118.700 0.269 0.000 2.469 81 N HA 0.581 5.320 4.740 -0.003 0.000 0.253 81 N C -0.291 175.392 175.510 0.288 0.000 0.970 81 N CA 0.105 53.358 53.050 0.338 0.000 0.940 81 N CB 1.279 40.024 38.487 0.431 0.000 1.128 81 N HN 0.856 nan 8.380 nan 0.000 0.503 82 G N 3.056 112.024 108.800 0.279 0.000 3.055 82 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.654 82 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.654 82 G C -0.861 174.223 174.900 0.307 0.000 1.134 82 G CA -0.768 44.497 45.100 0.276 0.000 1.049 82 G HN 0.493 nan 8.290 nan 0.000 0.458 83 F N 3.959 123.975 119.950 0.109 0.000 2.640 83 F HA 0.564 5.089 4.527 -0.002 0.000 0.331 83 F C 1.061 176.912 175.800 0.085 0.000 1.200 83 F CA -0.082 57.965 58.000 0.078 0.000 1.278 83 F CB -0.014 39.011 39.000 0.041 0.000 1.571 83 F HN 0.625 nan 8.300 nan 0.000 0.576 84 G N 1.462 110.302 108.800 0.067 0.000 2.782 84 G HA2 0.185 4.144 3.960 -0.003 0.000 0.201 84 G HA3 0.185 4.144 3.960 -0.003 0.000 0.201 84 G C 0.949 175.821 174.900 -0.047 0.000 1.374 84 G CA -0.439 44.676 45.100 0.025 0.000 1.039 84 G HN 0.145 nan 8.290 nan 0.000 0.576 85 R N -0.701 119.810 120.500 0.019 0.000 2.094 85 R HA -0.085 4.253 4.340 -0.003 0.000 0.239 85 R C 2.378 178.696 176.300 0.030 0.000 1.137 85 R CA 1.025 57.147 56.100 0.037 0.000 0.943 85 R CB -0.969 29.386 30.300 0.091 0.000 0.850 85 R HN 0.403 nan 8.270 nan 0.000 0.433 86 I N -0.190 120.418 120.570 0.063 0.000 2.286 86 I HA -0.065 4.104 4.170 -0.003 0.000 0.245 86 I C 2.423 178.566 176.117 0.044 0.000 1.104 86 I CA 1.341 62.694 61.300 0.088 0.000 1.397 86 I CB -1.830 36.265 38.000 0.158 0.000 1.072 86 I HN 0.210 nan 8.210 nan 0.000 0.417 87 G N 1.207 110.034 108.800 0.046 0.000 2.446 87 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.217 87 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.217 87 G C 1.881 176.753 174.900 -0.047 0.000 1.168 87 G CA 0.442 45.581 45.100 0.066 0.000 0.771 87 G HN 0.318 nan 8.290 nan 0.000 0.551 88 R N -0.228 120.082 120.500 -0.317 0.000 2.075 88 R HA 0.103 4.441 4.340 -0.003 0.000 0.232 88 R C 2.594 178.863 176.300 -0.051 0.000 1.126 88 R CA 0.877 56.735 56.100 -0.403 0.000 0.963 88 R CB -0.432 29.531 30.300 -0.562 0.000 0.858 88 R HN 0.346 nan 8.270 nan 0.000 0.435 89 L N 0.211 121.383 121.223 -0.084 0.000 2.313 89 L HA -0.056 4.282 4.340 -0.003 0.000 0.214 89 L C 2.293 179.039 176.870 -0.208 0.000 1.119 89 L CA 0.316 55.070 54.840 -0.143 0.000 0.809 89 L CB -0.197 41.757 42.059 -0.176 0.000 0.933 89 L HN -0.023 nan 8.230 nan 0.000 0.449 90 V N 0.189 120.029 119.914 -0.123 0.000 2.343 90 V HA -0.287 3.831 4.120 -0.003 0.000 0.247 90 V C 2.416 178.453 176.094 -0.096 0.000 1.051 90 V CA 1.653 63.872 62.300 -0.135 0.000 1.036 90 V CB -0.330 31.457 31.823 -0.061 0.000 0.654 90 V HN 0.328 nan 8.190 nan 0.000 0.451 91 L N 0.280 121.509 121.223 0.011 0.000 2.046 91 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 91 L C 2.561 179.492 176.870 0.102 0.000 1.077 91 L CA 1.899 56.765 54.840 0.043 0.000 0.747 91 L CB -0.800 41.297 42.059 0.063 0.000 0.896 91 L HN 0.192 nan 8.230 nan 0.000 0.432 92 R N -0.472 120.146 120.500 0.198 0.000 2.083 92 R HA -0.166 4.172 4.340 -0.003 0.000 0.237 92 R C 2.233 178.538 176.300 0.008 0.000 1.137 92 R CA 1.495 57.715 56.100 0.199 0.000 0.951 92 R CB -0.814 29.557 30.300 0.118 0.000 0.851 92 R HN 0.546 nan 8.270 nan 0.000 0.434 93 A N 0.810 123.472 122.820 -0.263 0.000 1.883 93 A HA -0.218 4.101 4.320 -0.003 0.000 0.217 93 A C 2.501 179.932 177.584 -0.256 0.000 1.186 93 A CA 1.675 53.399 52.037 -0.522 0.000 0.624 93 A CB -0.984 17.427 19.000 -0.983 0.000 0.822 93 A HN 0.481 nan 8.150 nan 0.000 0.444 94 C N -0.872 118.317 119.300 -0.184 0.000 2.413 94 C HA -0.164 4.295 4.460 -0.003 0.000 0.276 94 C C 2.928 177.861 174.990 -0.095 0.000 1.248 94 C CA 1.483 60.419 59.018 -0.136 0.000 1.742 94 C CB -1.063 26.597 27.740 -0.133 0.000 2.017 94 C HN 0.591 nan 8.230 nan 0.000 0.481 95 M N 0.463 120.042 119.600 -0.036 0.000 2.117 95 M HA -0.115 4.363 4.480 -0.003 0.000 0.262 95 M C 1.929 178.254 176.300 0.041 0.000 1.065 95 M CA 1.537 56.843 55.300 0.009 0.000 1.114 95 M CB -1.590 31.118 32.600 0.181 0.000 1.361 95 M HN 0.493 nan 8.290 nan 0.000 0.408 96 E N 0.059 120.298 120.200 0.066 0.000 2.204 96 E HA -0.138 4.210 4.350 -0.003 0.000 0.194 96 E C 1.340 177.970 176.600 0.050 0.000 0.989 96 E CA 0.885 57.334 56.400 0.082 0.000 0.824 96 E CB 0.025 29.813 29.700 0.146 0.000 0.756 96 E HN 0.461 nan 8.360 nan 0.000 0.477 97 K N -0.650 119.756 120.400 0.009 0.000 2.399 97 K HA 0.139 4.457 4.320 -0.003 0.000 0.204 97 K C 0.343 176.922 176.600 -0.035 0.000 1.023 97 K CA 0.314 56.599 56.287 -0.004 0.000 1.127 97 K CB 1.226 33.721 32.500 -0.008 0.000 0.856 97 K HN 0.169 nan 8.250 nan 0.000 0.514 98 G N 1.495 110.267 108.800 -0.046 0.000 2.273 98 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.280 98 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.280 98 G C -0.103 174.736 174.900 -0.101 0.000 1.047 98 G CA 0.028 45.091 45.100 -0.061 0.000 0.869 98 G HN 0.139 nan 8.290 nan 0.000 0.502 99 V N 0.100 119.934 119.914 -0.133 0.000 2.394 99 V HA 0.396 4.515 4.120 -0.003 0.000 0.282 99 V C 0.809 176.794 176.094 -0.182 0.000 1.031 99 V CA -0.829 61.371 62.300 -0.167 0.000 0.881 99 V CB 1.799 33.519 31.823 -0.173 0.000 0.982 99 V HN 0.369 nan 8.190 nan 0.000 0.451 100 K N 3.785 124.078 120.400 -0.179 0.000 2.349 100 K HA 0.393 4.711 4.320 -0.003 0.000 0.289 100 K C -0.820 175.697 176.600 -0.138 0.000 1.064 100 K CA -0.220 55.977 56.287 -0.150 0.000 0.947 100 K CB 0.814 33.249 32.500 -0.109 0.000 1.007 100 K HN 0.516 nan 8.250 nan 0.000 0.478 101 V N 6.025 125.861 119.914 -0.130 0.000 2.407 101 V HA 0.059 4.178 4.120 -0.003 0.000 0.278 101 V C 0.967 177.021 176.094 -0.066 0.000 1.037 101 V CA -0.361 61.881 62.300 -0.098 0.000 0.900 101 V CB 1.330 33.086 31.823 -0.112 0.000 0.983 101 V HN 0.769 nan 8.190 nan 0.000 0.459 102 V N 1.862 121.762 119.914 -0.025 0.000 3.523 102 V HA 0.761 4.880 4.120 -0.003 0.000 0.255 102 V C 0.560 176.658 176.094 0.007 0.000 1.226 102 V CA 0.717 63.019 62.300 0.003 0.000 1.092 102 V CB 0.198 32.047 31.823 0.042 0.000 0.817 102 V HN 0.908 nan 8.190 nan 0.000 0.458 103 A N -0.408 122.440 122.820 0.046 0.000 2.604 103 A HA 0.803 5.121 4.320 -0.003 0.000 0.295 103 A C -1.299 176.306 177.584 0.035 0.000 1.067 103 A CA -0.379 51.656 52.037 -0.002 0.000 0.683 103 A CB 2.091 21.174 19.000 0.139 0.000 1.281 103 A HN 0.453 nan 8.150 nan 0.000 0.407 104 V N 1.569 121.404 119.914 -0.132 0.000 2.588 104 V HA 0.528 4.647 4.120 -0.003 0.000 0.304 104 V C -0.425 175.605 176.094 -0.107 0.000 1.042 104 V CA -0.691 61.544 62.300 -0.108 0.000 0.877 104 V CB 1.918 33.504 31.823 -0.395 0.000 0.996 104 V HN 0.925 nan 8.190 nan 0.000 0.425 105 N N 2.772 121.502 118.700 0.049 0.000 2.392 105 N HA 0.512 5.250 4.740 -0.003 0.000 0.283 105 N C -1.582 173.962 175.510 0.058 0.000 1.003 105 N CA -0.319 52.752 53.050 0.035 0.000 0.892 105 N CB 1.414 39.930 38.487 0.048 0.000 1.193 105 N HN 0.775 nan 8.380 nan 0.000 0.487 106 D N 3.346 123.750 120.400 0.007 0.000 2.966 106 D HA 0.229 4.868 4.640 -0.003 0.000 0.222 106 D C -2.271 173.998 176.300 -0.050 0.000 1.292 106 D CA -1.476 52.547 54.000 0.038 0.000 0.907 106 D CB 2.585 43.461 40.800 0.126 0.000 1.621 106 D HN 0.341 nan 8.370 nan 0.000 0.557 107 P HA 0.047 nan 4.420 nan 0.000 0.233 107 P C 0.796 177.896 177.300 -0.332 0.000 1.167 107 P CA 0.398 63.277 63.100 -0.368 0.000 0.770 107 P CB 0.109 31.412 31.700 -0.661 0.000 0.837 108 F N -0.404 119.611 119.950 0.108 0.000 2.653 108 F HA 0.363 4.889 4.527 -0.003 0.000 0.304 108 F C 0.966 176.879 175.800 0.188 0.000 1.092 108 F CA -0.244 57.837 58.000 0.135 0.000 1.279 108 F CB 0.110 39.192 39.000 0.136 0.000 1.044 108 F HN -0.261 nan 8.300 nan 0.000 0.564 109 I N 0.686 121.414 120.570 0.263 0.000 2.531 109 I HA 0.180 4.348 4.170 -0.003 0.000 0.283 109 I C -1.009 175.180 176.117 0.121 0.000 1.083 109 I CA -0.964 60.473 61.300 0.229 0.000 1.071 109 I CB 1.341 39.394 38.000 0.088 0.000 1.210 109 I HN -0.029 nan 8.210 nan 0.000 0.450 110 D N 5.993 126.491 120.400 0.162 0.000 2.383 110 D HA 0.329 4.967 4.640 -0.003 0.000 0.248 110 D C -2.071 174.217 176.300 -0.021 0.000 1.170 110 D CA -1.624 52.403 54.000 0.046 0.000 0.977 110 D CB 0.791 41.613 40.800 0.037 0.000 1.120 110 D HN 0.119 nan 8.370 nan 0.000 0.481 111 P HA -0.208 nan 4.420 nan 0.000 0.215 111 P C 1.177 178.314 177.300 -0.272 0.000 1.157 111 P CA 1.303 64.320 63.100 -0.139 0.000 0.868 111 P CB 0.041 31.720 31.700 -0.035 0.000 0.788 112 E N -1.723 118.100 120.200 -0.628 0.000 2.077 112 E HA -0.244 4.105 4.350 -0.003 0.000 0.193 112 E C 1.935 178.441 176.600 -0.156 0.000 0.989 112 E CA 0.887 56.745 56.400 -0.903 0.000 0.800 112 E CB -0.506 28.520 29.700 -1.123 0.000 0.746 112 E HN 0.108 nan 8.360 nan 0.000 0.452 113 Y N 0.923 121.134 120.300 -0.149 0.000 2.242 113 Y HA -0.120 4.429 4.550 -0.003 0.000 0.291 113 Y C 2.058 178.066 175.900 0.180 0.000 1.137 113 Y CA 1.366 59.495 58.100 0.048 0.000 1.181 113 Y CB -0.384 38.106 38.460 0.050 0.000 0.989 113 Y HN 0.076 nan 8.280 nan 0.000 0.527 114 M N -1.450 118.214 119.600 0.106 0.000 2.106 114 M HA -0.260 4.218 4.480 -0.003 0.000 0.259 114 M C 2.059 178.505 176.300 0.243 0.000 1.068 114 M CA 1.697 57.067 55.300 0.116 0.000 1.100 114 M CB -0.553 31.963 32.600 -0.140 0.000 1.351 114 M HN 0.081 nan 8.290 nan 0.000 0.404 115 V N -0.581 119.444 119.914 0.185 0.000 2.287 115 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 115 V C 2.110 178.391 176.094 0.312 0.000 1.053 115 V CA 2.180 64.626 62.300 0.243 0.000 1.027 115 V CB -0.924 31.037 31.823 0.230 0.000 0.646 115 V HN 0.456 nan 8.190 nan 0.000 0.447 116 Y N 0.155 120.603 120.300 0.247 0.000 2.128 116 Y HA -0.270 4.278 4.550 -0.003 0.000 0.284 116 Y C 2.458 178.542 175.900 0.307 0.000 1.154 116 Y CA 2.031 60.329 58.100 0.330 0.000 1.149 116 Y CB -0.259 38.427 38.460 0.378 0.000 0.976 116 Y HN 0.156 nan 8.280 nan 0.000 0.505 117 M N -1.665 118.042 119.600 0.178 0.000 2.175 117 M HA -0.147 4.332 4.480 -0.003 0.000 0.264 117 M C 1.964 178.276 176.300 0.019 0.000 1.063 117 M CA 1.586 56.890 55.300 0.007 0.000 1.119 117 M CB -0.460 32.136 32.600 -0.006 0.000 1.377 117 M HN 0.380 nan 8.290 nan 0.000 0.415 118 F N 1.186 121.141 119.950 0.007 0.000 2.206 118 F HA -0.126 4.399 4.527 -0.002 0.000 0.298 118 F C 2.331 178.080 175.800 -0.086 0.000 1.090 118 F CA 1.482 59.455 58.000 -0.044 0.000 1.323 118 F CB -0.109 38.936 39.000 0.075 0.000 1.028 118 F HN -0.098 nan 8.300 nan 0.000 0.492 119 K N -0.419 119.909 120.400 -0.121 0.000 2.062 119 K HA -0.079 4.239 4.320 -0.003 0.000 0.205 119 K C -0.475 175.866 176.600 -0.432 0.000 1.051 119 K CA 1.187 57.300 56.287 -0.290 0.000 0.941 119 K CB -0.505 31.797 32.500 -0.330 0.000 0.719 119 K HN 0.210 nan 8.250 nan 0.000 0.440 120 Y N 0.808 120.987 120.300 -0.202 0.000 2.331 120 Y HA 0.364 4.912 4.550 -0.003 0.000 0.338 120 Y C -0.615 175.168 175.900 -0.196 0.000 0.992 120 Y CA -1.185 56.791 58.100 -0.207 0.000 1.121 120 Y CB 1.461 39.733 38.460 -0.313 0.000 1.184 120 Y HN -0.016 nan 8.280 nan 0.000 0.469 121 D N 1.127 121.547 120.400 0.034 0.000 2.788 121 D HA 0.186 4.824 4.640 -0.003 0.000 0.247 121 D C -0.000 176.307 176.300 0.012 0.000 1.236 121 D CA -0.122 53.884 54.000 0.010 0.000 0.898 121 D CB 2.064 42.877 40.800 0.022 0.000 1.401 121 D HN 0.544 nan 8.370 nan 0.000 0.549 122 S N 1.476 117.177 115.700 0.001 0.000 2.399 122 S HA -0.102 4.367 4.470 -0.003 0.000 0.231 122 S C 1.652 176.208 174.600 -0.073 0.000 1.022 122 S CA 1.286 59.476 58.200 -0.016 0.000 0.983 122 S CB 0.248 63.449 63.200 0.002 0.000 0.803 122 S HN 0.563 nan 8.310 nan 0.000 0.480 123 T N -0.011 114.458 114.554 -0.141 0.000 3.021 123 T HA 0.089 4.437 4.350 -0.003 0.000 0.245 123 T C 1.012 175.436 174.700 -0.461 0.000 1.028 123 T CA 0.529 62.420 62.100 -0.348 0.000 1.139 123 T CB -0.071 68.491 68.868 -0.511 0.000 0.884 123 T HN 0.415 nan 8.240 nan 0.000 0.457 124 H N 0.514 119.568 119.070 -0.027 0.000 2.542 124 H HA 0.470 5.025 4.556 -0.003 0.000 0.283 124 H C 1.351 176.642 175.328 -0.062 0.000 1.059 124 H CA 0.393 56.404 56.048 -0.062 0.000 1.162 124 H CB 0.050 29.807 29.762 -0.008 0.000 1.539 124 H HN 0.500 nan 8.280 nan 0.000 0.543 125 G N 1.709 110.519 108.800 0.018 0.000 2.828 125 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.463 125 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.463 125 G C -0.391 174.510 174.900 0.001 0.000 1.394 125 G CA -0.868 44.235 45.100 0.004 0.000 0.862 125 G HN 0.355 nan 8.290 nan 0.000 0.540 126 R N -0.713 119.780 120.500 -0.012 0.000 2.590 126 R HA 0.282 4.621 4.340 -0.003 0.000 0.274 126 R C 0.273 176.528 176.300 -0.074 0.000 1.061 126 R CA -0.345 55.715 56.100 -0.068 0.000 1.081 126 R CB 0.458 30.714 30.300 -0.074 0.000 0.984 126 R HN 0.562 nan 8.270 nan 0.000 0.448 127 Y N 2.823 122.981 120.300 -0.237 0.000 2.632 127 Y HA -0.074 4.474 4.550 -0.003 0.000 0.329 127 Y C -0.160 175.676 175.900 -0.106 0.000 1.174 127 Y CA 0.130 58.099 58.100 -0.219 0.000 1.469 127 Y CB 0.530 38.788 38.460 -0.336 0.000 1.242 127 Y HN 0.216 nan 8.280 nan 0.000 0.540 128 K N 5.960 125.908 120.400 -0.753 0.000 2.183 128 K HA 0.514 4.832 4.320 -0.003 0.000 0.272 128 K C 0.188 176.426 176.600 -0.604 0.000 1.113 128 K CA 0.342 56.335 56.287 -0.490 0.000 0.949 128 K CB 0.048 32.358 32.500 -0.317 0.000 1.365 128 K HN 0.976 nan 8.250 nan 0.000 0.420 129 G N 0.241 108.885 108.800 -0.260 0.000 2.352 129 G HA2 0.023 3.982 3.960 -0.003 0.000 0.283 129 G HA3 0.023 3.982 3.960 -0.003 0.000 0.283 129 G C -1.438 173.599 174.900 0.228 0.000 1.308 129 G CA -0.680 44.427 45.100 0.012 0.000 0.892 129 G HN 0.375 nan 8.290 nan 0.000 0.504 130 S N -1.191 114.686 115.700 0.295 0.000 2.472 130 S HA 0.794 5.262 4.470 -0.003 0.000 0.303 130 S C -0.689 174.061 174.600 0.251 0.000 1.099 130 S CA -0.642 57.689 58.200 0.219 0.000 1.077 130 S CB 1.870 65.154 63.200 0.140 0.000 1.031 130 S HN 1.486 nan 8.310 nan 0.000 0.487 131 V N 3.324 123.361 119.914 0.204 0.000 2.525 131 V HA 0.635 4.753 4.120 -0.003 0.000 0.299 131 V C -0.462 175.733 176.094 0.169 0.000 1.034 131 V CA -0.498 61.913 62.300 0.186 0.000 0.863 131 V CB 1.268 33.227 31.823 0.226 0.000 0.999 131 V HN 1.042 nan 8.190 nan 0.000 0.423 132 E N 3.783 124.077 120.200 0.156 0.000 2.458 132 E HA 0.633 4.981 4.350 -0.003 0.000 0.278 132 E C -1.546 175.202 176.600 0.246 0.000 1.004 132 E CA -0.764 55.750 56.400 0.191 0.000 0.823 132 E CB 3.376 33.135 29.700 0.098 0.000 1.396 132 E HN 0.554 nan 8.360 nan 0.000 0.463 133 F N -0.478 119.492 119.950 0.034 0.000 2.588 133 F HA 0.810 5.336 4.527 -0.003 0.000 0.314 133 F C -0.882 174.923 175.800 0.009 0.000 1.069 133 F CA -0.892 57.114 58.000 0.010 0.000 0.931 133 F CB 1.807 40.817 39.000 0.017 0.000 1.260 133 F HN 0.502 nan 8.300 nan 0.000 0.465 134 R N 1.472 121.870 120.500 -0.171 0.000 2.687 134 R HA 0.385 4.724 4.340 -0.003 0.000 0.265 134 R C -1.153 175.109 176.300 -0.064 0.000 1.048 134 R CA -0.997 54.943 56.100 -0.266 0.000 0.884 134 R CB 0.822 30.988 30.300 -0.223 0.000 1.258 134 R HN 0.760 nan 8.270 nan 0.000 0.469 135 N N 0.242 118.914 118.700 -0.048 0.000 2.725 135 N HA -0.197 4.542 4.740 -0.003 0.000 0.249 135 N C 0.574 176.100 175.510 0.028 0.000 1.103 135 N CA 1.709 54.755 53.050 -0.006 0.000 0.707 135 N CB -1.160 37.314 38.487 -0.021 0.000 1.043 135 N HN 1.320 nan 8.380 nan 0.000 0.553 136 G N -0.481 108.369 108.800 0.084 0.000 2.221 136 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.265 136 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.265 136 G C -0.210 174.697 174.900 0.011 0.000 1.041 136 G CA 0.828 45.970 45.100 0.071 0.000 0.807 136 G HN 0.605 nan 8.290 nan 0.000 0.502 137 Q N -1.505 118.318 119.800 0.039 0.000 2.423 137 Q HA 0.695 5.034 4.340 -0.003 0.000 0.278 137 Q C -0.852 175.164 176.000 0.027 0.000 1.097 137 Q CA -1.167 54.623 55.803 -0.022 0.000 0.809 137 Q CB 2.481 31.197 28.738 -0.036 0.000 1.391 137 Q HN 0.282 nan 8.270 nan 0.000 0.428 138 L N 1.705 122.894 121.223 -0.057 0.000 2.275 138 L HA 0.422 4.760 4.340 -0.003 0.000 0.288 138 L C -1.327 175.511 176.870 -0.054 0.000 1.046 138 L CA -0.368 54.438 54.840 -0.056 0.000 0.805 138 L CB 1.484 43.424 42.059 -0.199 0.000 1.193 138 L HN 0.397 nan 8.230 nan 0.000 0.426 139 V N 6.286 126.201 119.914 0.001 0.000 2.326 139 V HA 0.423 4.541 4.120 -0.003 0.000 0.281 139 V C -0.418 175.695 176.094 0.031 0.000 1.015 139 V CA -0.645 61.662 62.300 0.012 0.000 0.823 139 V CB 1.436 33.273 31.823 0.022 0.000 1.009 139 V HN 0.506 nan 8.190 nan 0.000 0.436 140 V N 4.018 123.948 119.914 0.028 0.000 2.357 140 V HA 0.425 4.544 4.120 -0.003 0.000 0.284 140 V C 0.197 176.425 176.094 0.222 0.000 1.018 140 V CA -0.607 61.735 62.300 0.069 0.000 0.841 140 V CB 1.235 32.987 31.823 -0.118 0.000 0.991 140 V HN 0.955 nan 8.190 nan 0.000 0.437 141 D N 4.119 124.667 120.400 0.247 0.000 2.686 141 D HA -0.245 4.393 4.640 -0.003 0.000 0.235 141 D C 0.882 177.252 176.300 0.116 0.000 1.160 141 D CA 1.329 55.473 54.000 0.240 0.000 0.645 141 D CB -0.966 40.043 40.800 0.348 0.000 1.039 141 D HN 1.005 nan 8.370 nan 0.000 0.423 142 N N -2.006 116.721 118.700 0.045 0.000 2.900 142 N HA -0.254 4.484 4.740 -0.003 0.000 0.240 142 N C -0.546 174.883 175.510 -0.135 0.000 0.953 142 N CA 1.358 54.370 53.050 -0.063 0.000 0.950 142 N CB -0.833 37.584 38.487 -0.117 0.000 1.102 142 N HN 0.544 nan 8.380 nan 0.000 0.593 143 H N 0.938 120.008 119.070 -0.001 0.000 2.668 143 H HA 0.323 4.878 4.556 -0.003 0.000 0.303 143 H C -0.106 175.197 175.328 -0.042 0.000 1.074 143 H CA -0.132 55.904 56.048 -0.021 0.000 1.406 143 H CB 0.674 30.420 29.762 -0.026 0.000 1.442 143 H HN 0.155 nan 8.280 nan 0.000 0.482 144 E N 3.425 123.655 120.200 0.049 0.000 2.259 144 E HA 0.334 4.682 4.350 -0.003 0.000 0.281 144 E C -0.349 176.235 176.600 -0.028 0.000 1.027 144 E CA -0.339 56.060 56.400 -0.002 0.000 0.838 144 E CB 1.407 31.098 29.700 -0.016 0.000 1.066 144 E HN 0.480 nan 8.360 nan 0.000 0.401 145 I N 2.085 122.611 120.570 -0.074 0.000 2.447 145 I HA 0.162 4.331 4.170 -0.003 0.000 0.287 145 I C -0.148 175.861 176.117 -0.180 0.000 1.023 145 I CA -0.652 60.573 61.300 -0.125 0.000 1.083 145 I CB 1.964 39.858 38.000 -0.176 0.000 1.245 145 I HN 0.352 nan 8.210 nan 0.000 0.434 146 S N 4.403 119.972 115.700 -0.218 0.000 2.562 146 S HA 0.341 4.810 4.470 -0.003 0.000 0.281 146 S C -0.088 174.167 174.600 -0.574 0.000 1.333 146 S CA -0.465 57.510 58.200 -0.375 0.000 1.052 146 S CB 1.128 64.080 63.200 -0.414 0.000 0.884 146 S HN 0.332 nan 8.310 nan 0.000 0.506 147 V N 4.357 123.921 119.914 -0.583 0.000 2.448 147 V HA 0.458 4.577 4.120 -0.003 0.000 0.295 147 V C -1.183 174.606 176.094 -0.508 0.000 1.025 147 V CA -0.647 61.354 62.300 -0.499 0.000 0.859 147 V CB 0.832 32.487 31.823 -0.280 0.000 0.988 147 V HN 0.753 nan 8.190 nan 0.000 0.431 148 Y N 2.411 122.622 120.300 -0.147 0.000 2.587 148 Y HA 0.604 5.153 4.550 -0.003 0.000 0.337 148 Y C 0.621 176.436 175.900 -0.141 0.000 1.065 148 Y CA -1.356 56.648 58.100 -0.160 0.000 1.126 148 Y CB 1.712 40.026 38.460 -0.243 0.000 1.279 148 Y HN 0.450 nan 8.280 nan 0.000 0.489 149 Q N 0.635 120.462 119.800 0.044 0.000 2.215 149 Q HA 0.298 4.637 4.340 -0.003 0.000 0.337 149 Q C -1.157 174.797 176.000 -0.077 0.000 0.887 149 Q CA -0.009 55.776 55.803 -0.032 0.000 1.134 149 Q CB 0.826 29.551 28.738 -0.022 0.000 1.303 149 Q HN 0.557 nan 8.270 nan 0.000 0.421 150 C N 0.714 119.962 119.300 -0.085 0.000 2.388 150 C HA 0.318 4.776 4.460 -0.003 0.000 0.362 150 C C 1.753 176.680 174.990 -0.105 0.000 1.266 150 C CA -0.474 58.477 59.018 -0.111 0.000 2.028 150 C CB 0.975 28.623 27.740 -0.153 0.000 2.440 150 C HN 0.470 nan 8.230 nan 0.000 0.547 151 K N 0.351 120.691 120.400 -0.099 0.000 2.418 151 K HA 0.059 4.378 4.320 -0.003 0.000 0.195 151 K C 0.210 176.829 176.600 0.032 0.000 1.035 151 K CA 0.954 57.199 56.287 -0.071 0.000 1.003 151 K CB 0.241 32.704 32.500 -0.063 0.000 0.793 151 K HN 0.730 nan 8.250 nan 0.000 0.494 152 E N -1.098 119.089 120.200 -0.022 0.000 2.331 152 E HA 0.117 4.466 4.350 -0.003 0.000 0.275 152 E C -2.353 174.126 176.600 -0.202 0.000 0.895 152 E CA -2.104 54.255 56.400 -0.069 0.000 0.753 152 E CB 2.073 31.742 29.700 -0.051 0.000 1.216 152 E HN -0.256 nan 8.360 nan 0.000 0.434 153 P HA -0.304 nan 4.420 nan 0.000 0.216 153 P C 1.130 178.269 177.300 -0.268 0.000 1.157 153 P CA 1.741 64.558 63.100 -0.471 0.000 0.880 153 P CB 0.089 31.131 31.700 -1.097 0.000 0.791 154 K N 0.029 120.281 120.400 -0.247 0.000 2.218 154 K HA -0.213 4.106 4.320 -0.003 0.000 0.205 154 K C 1.802 178.320 176.600 -0.136 0.000 1.046 154 K CA 1.548 57.748 56.287 -0.145 0.000 0.933 154 K CB -0.774 31.658 32.500 -0.114 0.000 0.728 154 K HN 0.228 nan 8.250 nan 0.000 0.454 155 Q N 0.666 120.370 119.800 -0.159 0.000 2.389 155 Q HA 0.160 4.498 4.340 -0.003 0.000 0.204 155 Q C 0.336 176.177 176.000 -0.264 0.000 0.944 155 Q CA 0.207 55.906 55.803 -0.173 0.000 0.908 155 Q CB 0.076 28.727 28.738 -0.145 0.000 1.002 155 Q HN 0.372 nan 8.270 nan 0.000 0.493 156 I N 3.769 124.135 120.570 -0.339 0.000 2.471 156 I HA 0.061 4.230 4.170 -0.003 0.000 0.286 156 I C -1.857 173.825 176.117 -0.725 0.000 1.079 156 I CA -1.889 59.035 61.300 -0.627 0.000 1.398 156 I CB 0.770 38.221 38.000 -0.916 0.000 1.403 156 I HN -0.124 nan 8.210 nan 0.000 0.530 157 P HA 0.013 nan 4.420 nan 0.000 0.225 157 P C 0.384 177.456 177.300 -0.378 0.000 1.768 157 P CA -0.056 62.696 63.100 -0.580 0.000 0.943 157 P CB -0.351 30.929 31.700 -0.700 0.000 1.936 158 W N 0.600 121.850 121.300 -0.083 0.000 2.364 158 W HA -0.051 4.607 4.660 -0.003 0.000 0.281 158 W C 2.437 178.961 176.519 0.008 0.000 1.219 158 W CA 0.049 57.395 57.345 0.002 0.000 1.220 158 W CB -0.657 28.818 29.460 0.025 0.000 1.127 158 W HN 0.152 nan 8.180 nan 0.000 0.556 159 R N 0.294 120.898 120.500 0.173 0.000 2.096 159 R HA -0.133 4.206 4.340 -0.003 0.000 0.235 159 R C 2.418 178.771 176.300 0.088 0.000 1.127 159 R CA 1.384 57.550 56.100 0.110 0.000 0.968 159 R CB -0.734 29.599 30.300 0.055 0.000 0.861 159 R HN 0.162 nan 8.270 nan 0.000 0.440 160 A N 0.626 123.478 122.820 0.053 0.000 1.948 160 A HA -0.146 4.172 4.320 -0.003 0.000 0.220 160 A C 1.952 179.611 177.584 0.125 0.000 1.177 160 A CA 1.913 53.988 52.037 0.064 0.000 0.636 160 A CB -0.346 18.669 19.000 0.025 0.000 0.815 160 A HN 0.274 nan 8.150 nan 0.000 0.449 161 V N -4.338 115.688 119.914 0.186 0.000 3.376 161 V HA 0.584 4.703 4.120 -0.003 0.000 0.313 161 V C 0.923 177.108 176.094 0.152 0.000 1.393 161 V CA 0.136 62.546 62.300 0.182 0.000 1.125 161 V CB -0.895 31.075 31.823 0.245 0.000 1.037 161 V HN 1.624 nan 8.190 nan 0.000 0.440 162 G N 0.350 109.233 108.800 0.138 0.000 2.470 162 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.286 162 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.286 162 G C 0.191 175.156 174.900 0.110 0.000 1.115 162 G CA 0.076 45.239 45.100 0.106 0.000 1.122 162 G HN 1.337 nan 8.290 nan 0.000 0.522 163 S N -0.712 115.060 115.700 0.121 0.000 3.524 163 S HA -0.151 4.318 4.470 -0.003 0.000 0.377 163 S C -0.984 173.654 174.600 0.063 0.000 0.949 163 S CA 1.051 59.301 58.200 0.082 0.000 1.264 163 S CB -0.671 62.566 63.200 0.062 0.000 0.918 163 S HN 1.041 nan 8.310 nan 0.000 0.517 164 P HA 0.255 nan 4.420 nan 0.000 0.276 164 P C -0.338 176.927 177.300 -0.058 0.000 1.252 164 P CA -0.511 62.606 63.100 0.027 0.000 0.802 164 P CB 0.490 32.184 31.700 -0.011 0.000 1.035 165 Y N -0.276 119.903 120.300 -0.201 0.000 2.436 165 Y HA 0.194 4.742 4.550 -0.003 0.000 0.336 165 Y C 0.785 176.479 175.900 -0.344 0.000 1.049 165 Y CA -0.505 57.461 58.100 -0.224 0.000 1.294 165 Y CB 0.694 39.063 38.460 -0.150 0.000 1.179 165 Y HN -0.015 nan 8.280 nan 0.000 0.520 166 V N 5.655 125.348 119.914 -0.367 0.000 2.394 166 V HA 0.205 4.323 4.120 -0.003 0.000 0.282 166 V C -0.279 175.630 176.094 -0.309 0.000 1.031 166 V CA -0.884 61.079 62.300 -0.561 0.000 0.881 166 V CB 1.508 32.708 31.823 -1.038 0.000 0.982 166 V HN 0.431 nan 8.190 nan 0.000 0.451 167 V N 4.310 124.104 119.914 -0.200 0.000 2.406 167 V HA 0.294 4.412 4.120 -0.003 0.000 0.272 167 V C 0.199 176.268 176.094 -0.041 0.000 1.043 167 V CA -0.407 61.847 62.300 -0.076 0.000 0.915 167 V CB 1.488 33.300 31.823 -0.018 0.000 0.988 167 V HN 0.923 nan 8.190 nan 0.000 0.466 168 E N 4.115 124.323 120.200 0.012 0.000 2.028 168 E HA 0.274 4.622 4.350 -0.003 0.000 0.266 168 E C 0.436 177.146 176.600 0.183 0.000 0.962 168 E CA -0.260 56.214 56.400 0.123 0.000 0.784 168 E CB 0.710 30.517 29.700 0.178 0.000 1.114 168 E HN 0.644 nan 8.360 nan 0.000 0.414 169 S N 1.394 117.213 115.700 0.198 0.000 2.624 169 S HA 0.039 4.507 4.470 -0.003 0.000 0.246 169 S C 1.048 175.765 174.600 0.193 0.000 1.072 169 S CA 0.060 58.372 58.200 0.186 0.000 1.045 169 S CB -0.127 63.173 63.200 0.167 0.000 0.851 169 S HN 0.425 nan 8.310 nan 0.000 0.480 170 T N -2.498 112.193 114.554 0.229 0.000 3.067 170 T HA 0.395 4.743 4.350 -0.003 0.000 0.257 170 T C 1.849 176.621 174.700 0.121 0.000 1.105 170 T CA 0.936 63.160 62.100 0.206 0.000 1.104 170 T CB -0.534 68.502 68.868 0.279 0.000 0.925 170 T HN 1.251 nan 8.240 nan 0.000 0.498 171 G N 0.785 109.650 108.800 0.108 0.000 2.205 171 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.261 171 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.261 171 G C 0.914 175.807 174.900 -0.010 0.000 0.980 171 G CA 0.719 45.851 45.100 0.054 0.000 0.632 171 G HN 1.500 nan 8.290 nan 0.000 0.533 172 V N -3.905 115.947 119.914 -0.104 0.000 3.528 172 V HA 0.617 4.735 4.120 -0.003 0.000 0.294 172 V C 0.535 176.351 176.094 -0.464 0.000 1.404 172 V CA 0.037 62.144 62.300 -0.321 0.000 1.065 172 V CB -0.216 31.326 31.823 -0.468 0.000 0.904 172 V HN 0.384 nan 8.190 nan 0.000 0.435 173 Y N 0.910 121.269 120.300 0.098 0.000 2.747 173 Y HA 0.628 5.176 4.550 -0.003 0.000 0.362 173 Y C 0.802 176.761 175.900 0.097 0.000 1.026 173 Y CA -0.959 57.197 58.100 0.094 0.000 1.135 173 Y CB 0.927 39.456 38.460 0.115 0.000 1.175 173 Y HN 0.047 nan 8.280 nan 0.000 0.643 174 L N -0.214 121.107 121.223 0.165 0.000 2.408 174 L HA 0.082 4.421 4.340 -0.003 0.000 0.215 174 L C 1.166 178.105 176.870 0.115 0.000 1.081 174 L CA 0.138 55.053 54.840 0.126 0.000 0.840 174 L CB 0.054 42.158 42.059 0.076 0.000 1.002 174 L HN 0.377 nan 8.230 nan 0.000 0.468 175 S N -0.579 115.188 115.700 0.112 0.000 2.614 175 S HA 0.244 4.712 4.470 -0.003 0.000 0.265 175 S C 1.279 175.937 174.600 0.097 0.000 1.303 175 S CA -0.640 57.613 58.200 0.089 0.000 1.000 175 S CB 1.258 64.502 63.200 0.074 0.000 0.935 175 S HN 0.090 nan 8.310 nan 0.000 0.551 176 I N 0.869 121.486 120.570 0.078 0.000 2.151 176 I HA -0.275 3.894 4.170 -0.003 0.000 0.243 176 I C 2.996 179.153 176.117 0.066 0.000 1.080 176 I CA 1.971 63.314 61.300 0.073 0.000 1.339 176 I CB -0.474 37.561 38.000 0.059 0.000 1.039 176 I HN 0.835 nan 8.210 nan 0.000 0.409 177 Q N 0.945 120.780 119.800 0.058 0.000 2.030 177 Q HA -0.251 4.087 4.340 -0.003 0.000 0.204 177 Q C 2.315 178.347 176.000 0.054 0.000 0.986 177 Q CA 2.348 58.180 55.803 0.048 0.000 0.843 177 Q CB -0.215 28.549 28.738 0.044 0.000 0.904 177 Q HN 0.530 nan 8.270 nan 0.000 0.420 178 A N 0.367 123.240 122.820 0.088 0.000 1.940 178 A HA -0.121 4.198 4.320 -0.003 0.000 0.219 178 A C 2.213 179.830 177.584 0.056 0.000 1.176 178 A CA 1.771 53.882 52.037 0.122 0.000 0.631 178 A CB -0.939 18.213 19.000 0.253 0.000 0.814 178 A HN 0.579 nan 8.150 nan 0.000 0.446 179 A N 0.169 123.047 122.820 0.097 0.000 1.970 179 A HA 0.017 4.336 4.320 -0.003 0.000 0.216 179 A C 2.410 180.035 177.584 0.069 0.000 1.170 179 A CA 1.793 53.903 52.037 0.121 0.000 0.645 179 A CB -0.861 18.245 19.000 0.177 0.000 0.816 179 A HN 0.966 nan 8.150 nan 0.000 0.447 180 S N 0.531 116.256 115.700 0.043 0.000 2.419 180 S HA -0.207 4.261 4.470 -0.003 0.000 0.235 180 S C 1.223 175.824 174.600 0.001 0.000 1.019 180 S CA 1.455 59.674 58.200 0.033 0.000 0.982 180 S CB -0.579 62.637 63.200 0.027 0.000 0.789 180 S HN 0.479 nan 8.310 nan 0.000 0.490 181 D N 1.344 121.703 120.400 -0.070 0.000 2.228 181 D HA -0.125 4.514 4.640 -0.003 0.000 0.203 181 D C 1.761 178.013 176.300 -0.079 0.000 0.988 181 D CA 1.172 55.104 54.000 -0.114 0.000 0.864 181 D CB -0.455 40.223 40.800 -0.204 0.000 0.928 181 D HN 0.576 nan 8.370 nan 0.000 0.469 182 H N -0.212 118.881 119.070 0.039 0.000 2.357 182 H HA -0.055 4.499 4.556 -0.003 0.000 0.301 182 H C 2.121 177.495 175.328 0.077 0.000 1.082 182 H CA 0.594 56.718 56.048 0.126 0.000 1.342 182 H CB 0.043 29.822 29.762 0.028 0.000 1.389 182 H HN 0.162 nan 8.280 nan 0.000 0.511 183 I N 0.636 121.286 120.570 0.134 0.000 2.179 183 I HA -0.195 3.973 4.170 -0.003 0.000 0.242 183 I C 2.431 178.587 176.117 0.065 0.000 1.088 183 I CA 0.926 62.260 61.300 0.057 0.000 1.357 183 I CB -1.255 36.759 38.000 0.022 0.000 1.051 183 I HN 0.054 nan 8.210 nan 0.000 0.409 184 S N 1.051 116.783 115.700 0.053 0.000 2.400 184 S HA -0.092 4.376 4.470 -0.003 0.000 0.232 184 S C 1.952 176.587 174.600 0.059 0.000 1.025 184 S CA 1.222 59.445 58.200 0.038 0.000 0.993 184 S CB -0.309 62.898 63.200 0.012 0.000 0.808 184 S HN 0.554 nan 8.310 nan 0.000 0.478 185 A N 0.095 122.981 122.820 0.110 0.000 2.252 185 A HA 0.496 4.815 4.320 -0.003 0.000 0.207 185 A C 1.561 179.284 177.584 0.233 0.000 1.194 185 A CA 0.826 52.947 52.037 0.140 0.000 0.809 185 A CB -0.655 18.429 19.000 0.139 0.000 0.814 185 A HN 0.797 nan 8.150 nan 0.000 0.482 186 G N -2.398 106.520 108.800 0.197 0.000 2.192 186 G HA2 0.160 4.119 3.960 -0.003 0.000 0.193 186 G HA3 0.160 4.119 3.960 -0.003 0.000 0.193 186 G C 0.400 175.377 174.900 0.128 0.000 0.999 186 G CA -0.020 45.180 45.100 0.168 0.000 0.659 186 G HN 1.495 nan 8.290 nan 0.000 0.503 187 A N 0.094 122.950 122.820 0.060 0.000 2.477 187 A HA 0.621 4.939 4.320 -0.003 0.000 0.246 187 A C 1.266 178.753 177.584 -0.161 0.000 1.078 187 A CA 1.372 53.288 52.037 -0.202 0.000 0.770 187 A CB 0.728 19.461 19.000 -0.445 0.000 1.011 187 A HN 0.555 nan 8.150 nan 0.000 0.494 188 Q N 1.011 120.679 119.800 -0.220 0.000 2.049 188 Q HA -0.037 4.301 4.340 -0.003 0.000 0.198 188 Q C 0.423 176.193 176.000 -0.382 0.000 0.971 188 Q CA 1.647 57.291 55.803 -0.265 0.000 0.833 188 Q CB 0.170 28.735 28.738 -0.289 0.000 0.896 188 Q HN 0.738 nan 8.270 nan 0.000 0.434 189 R N -1.267 118.903 120.500 -0.549 0.000 2.836 189 R HA 0.604 4.942 4.340 -0.003 0.000 0.269 189 R C -1.370 174.747 176.300 -0.305 0.000 1.010 189 R CA -0.897 54.947 56.100 -0.427 0.000 0.930 189 R CB 1.665 31.607 30.300 -0.596 0.000 1.218 189 R HN -0.059 nan 8.270 nan 0.000 0.473 190 V N 1.080 120.897 119.914 -0.162 0.000 2.588 190 V HA 0.410 4.529 4.120 -0.003 0.000 0.304 190 V C -0.463 175.613 176.094 -0.030 0.000 1.042 190 V CA -0.898 61.329 62.300 -0.121 0.000 0.877 190 V CB 2.360 34.154 31.823 -0.047 0.000 0.996 190 V HN 0.416 nan 8.190 nan 0.000 0.425 191 V N 5.970 125.869 119.914 -0.025 0.000 2.328 191 V HA 0.445 4.563 4.120 -0.003 0.000 0.278 191 V C 0.033 176.164 176.094 0.063 0.000 1.021 191 V CA -0.365 61.954 62.300 0.031 0.000 0.838 191 V CB 1.349 33.178 31.823 0.010 0.000 0.999 191 V HN 0.683 nan 8.190 nan 0.000 0.447 192 I N 4.276 124.911 120.570 0.110 0.000 2.471 192 I HA 0.111 4.280 4.170 -0.003 0.000 0.286 192 I C 1.292 177.514 176.117 0.175 0.000 1.079 192 I CA 0.261 61.647 61.300 0.143 0.000 1.398 192 I CB 1.457 39.548 38.000 0.150 0.000 1.403 192 I HN 0.726 nan 8.210 nan 0.000 0.530 193 S N 5.096 120.918 115.700 0.202 0.000 2.871 193 S HA 0.587 5.056 4.470 -0.003 0.000 0.254 193 S C 0.144 174.918 174.600 0.290 0.000 1.088 193 S CA -0.233 58.159 58.200 0.320 0.000 1.166 193 S CB -0.321 63.062 63.200 0.305 0.000 0.826 193 S HN 0.768 nan 8.310 nan 0.000 0.471 194 A N 1.069 124.020 122.820 0.218 0.000 2.586 194 A HA 0.757 5.076 4.320 -0.003 0.000 0.291 194 A C -3.231 174.424 177.584 0.118 0.000 1.062 194 A CA -1.619 50.489 52.037 0.118 0.000 0.666 194 A CB 0.379 19.422 19.000 0.071 0.000 1.281 194 A HN 0.263 nan 8.150 nan 0.000 0.421 195 P HA 0.284 nan 4.420 nan 0.000 0.269 195 P C -0.189 177.145 177.300 0.056 0.000 1.215 195 P CA 0.289 63.425 63.100 0.059 0.000 0.780 195 P CB 1.075 32.793 31.700 0.030 0.000 0.898 196 S N 1.735 117.465 115.700 0.050 0.000 2.532 196 S HA 0.509 4.977 4.470 -0.003 0.000 0.301 196 S C -1.575 173.044 174.600 0.032 0.000 1.083 196 S CA -1.900 56.331 58.200 0.052 0.000 1.025 196 S CB 0.701 63.941 63.200 0.066 0.000 1.056 196 S HN 0.222 nan 8.310 nan 0.000 0.494 197 P HA -0.004 nan 4.420 nan 0.000 0.220 197 P C 0.052 177.363 177.300 0.017 0.000 1.148 197 P CA 1.305 64.417 63.100 0.020 0.000 0.803 197 P CB 0.009 31.722 31.700 0.022 0.000 0.782 198 D N -2.762 117.654 120.400 0.027 0.000 2.266 198 D HA 0.150 4.788 4.640 -0.003 0.000 0.304 198 D C 0.601 176.919 176.300 0.031 0.000 1.080 198 D CA -0.178 53.836 54.000 0.024 0.000 0.850 198 D CB -0.903 39.913 40.800 0.027 0.000 1.515 198 D HN 0.043 nan 8.370 nan 0.000 0.531 199 A N 2.009 124.857 122.820 0.048 0.000 2.498 199 A HA 0.474 4.792 4.320 -0.003 0.000 0.239 199 A C -2.083 175.523 177.584 0.036 0.000 1.068 199 A CA -0.631 51.447 52.037 0.067 0.000 0.766 199 A CB -0.272 18.785 19.000 0.096 0.000 1.003 199 A HN 0.119 nan 8.150 nan 0.000 0.497 200 P HA 0.221 nan 4.420 nan 0.000 0.272 200 P C -0.552 176.628 177.300 -0.200 0.000 1.223 200 P CA -0.001 63.048 63.100 -0.085 0.000 0.784 200 P CB 0.689 32.389 31.700 0.001 0.000 0.923 201 M N 2.763 122.081 119.600 -0.471 0.000 2.383 201 M HA 0.560 5.038 4.480 -0.003 0.000 0.325 201 M C -1.804 174.080 176.300 -0.694 0.000 1.092 201 M CA -0.579 54.516 55.300 -0.343 0.000 0.961 201 M CB 0.957 33.456 32.600 -0.168 0.000 1.672 201 M HN 0.095 nan 8.290 nan 0.000 0.438 202 F N 3.536 123.515 119.950 0.047 0.000 2.556 202 F HA 0.643 5.169 4.527 -0.003 0.000 0.314 202 F C -0.791 175.010 175.800 0.002 0.000 1.106 202 F CA -0.855 57.158 58.000 0.023 0.000 0.911 202 F CB 2.144 41.154 39.000 0.018 0.000 1.190 202 F HN 0.187 nan 8.300 nan 0.000 0.448 203 V N 4.770 124.771 119.914 0.144 0.000 2.376 203 V HA 0.305 4.424 4.120 -0.003 0.000 0.287 203 V C 0.035 176.150 176.094 0.036 0.000 1.015 203 V CA -0.879 61.464 62.300 0.072 0.000 0.834 203 V CB 1.364 33.212 31.823 0.042 0.000 1.001 203 V HN 0.621 nan 8.190 nan 0.000 0.428 204 M N 3.213 122.809 119.600 -0.008 0.000 2.251 204 M HA 0.221 4.700 4.480 -0.003 0.000 0.343 204 M C 1.459 177.734 176.300 -0.041 0.000 1.245 204 M CA 1.366 56.624 55.300 -0.069 0.000 1.061 204 M CB -0.411 32.140 32.600 -0.082 0.000 1.723 204 M HN 1.060 nan 8.290 nan 0.000 0.449 205 G N 2.419 111.181 108.800 -0.063 0.000 2.176 205 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.253 205 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.253 205 G C 0.468 175.360 174.900 -0.013 0.000 0.979 205 G CA 0.295 45.377 45.100 -0.030 0.000 0.641 205 G HN 0.560 nan 8.290 nan 0.000 0.530 206 V N 0.113 120.023 119.914 -0.006 0.000 3.102 206 V HA 0.243 4.362 4.120 -0.003 0.000 0.225 206 V C 1.339 177.450 176.094 0.028 0.000 1.301 206 V CA 1.525 63.832 62.300 0.013 0.000 1.308 206 V CB 0.549 32.382 31.823 0.017 0.000 1.129 206 V HN 0.667 nan 8.190 nan 0.000 0.502 207 N N 0.230 118.963 118.700 0.056 0.000 2.301 207 N HA -0.025 4.713 4.740 -0.003 0.000 0.247 207 N C 1.156 176.795 175.510 0.215 0.000 1.347 207 N CA 0.502 53.619 53.050 0.112 0.000 0.844 207 N CB -0.062 38.483 38.487 0.098 0.000 1.332 207 N HN 0.545 nan 8.380 nan 0.000 0.494 208 E N 1.718 121.960 120.200 0.070 0.000 2.265 208 E HA -0.224 4.125 4.350 -0.003 0.000 0.196 208 E C 0.480 177.094 176.600 0.023 0.000 0.996 208 E CA 1.219 57.579 56.400 -0.067 0.000 0.832 208 E CB -0.522 28.830 29.700 -0.581 0.000 0.756 208 E HN 0.482 nan 8.360 nan 0.000 0.491 209 N N 1.713 120.460 118.700 0.077 0.000 2.443 209 N HA -0.159 4.580 4.740 -0.003 0.000 0.184 209 N C 0.817 176.471 175.510 0.239 0.000 1.037 209 N CA 1.300 54.472 53.050 0.203 0.000 0.896 209 N CB -0.427 38.141 38.487 0.134 0.000 0.959 209 N HN 0.063 nan 8.380 nan 0.000 0.442 210 D N -0.760 119.818 120.400 0.296 0.000 2.350 210 D HA -0.130 4.508 4.640 -0.003 0.000 0.216 210 D C -0.216 176.353 176.300 0.448 0.000 0.968 210 D CA 0.401 54.609 54.000 0.347 0.000 0.894 210 D CB -0.483 40.530 40.800 0.355 0.000 0.909 210 D HN 0.430 nan 8.370 nan 0.000 0.520 211 Y N 1.723 122.158 120.300 0.224 0.000 2.442 211 Y HA 0.159 4.707 4.550 -0.003 0.000 0.330 211 Y C 0.047 175.978 175.900 0.051 0.000 1.129 211 Y CA -0.485 57.611 58.100 -0.007 0.000 1.365 211 Y CB 0.351 38.596 38.460 -0.358 0.000 1.233 211 Y HN -0.289 nan 8.280 nan 0.000 0.529 212 N N 8.476 126.807 118.700 -0.615 0.000 2.626 212 N HA 0.318 5.056 4.740 -0.003 0.000 0.242 212 N C -2.293 172.736 175.510 -0.802 0.000 1.005 212 N CA -2.547 50.186 53.050 -0.528 0.000 0.905 212 N CB 1.554 39.915 38.487 -0.209 0.000 1.128 212 N HN 0.360 nan 8.380 nan 0.000 0.512 213 P HA -0.106 nan 4.420 nan 0.000 0.218 213 P C 1.073 178.230 177.300 -0.239 0.000 1.152 213 P CA 1.310 64.145 63.100 -0.443 0.000 0.857 213 P CB 0.208 31.791 31.700 -0.194 0.000 0.787 214 G N -1.325 107.358 108.800 -0.195 0.000 2.623 214 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.214 214 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.214 214 G C 1.225 176.068 174.900 -0.094 0.000 1.138 214 G CA 0.921 45.953 45.100 -0.114 0.000 0.794 214 G HN 0.450 nan 8.290 nan 0.000 0.535 215 S N -1.252 114.377 115.700 -0.118 0.000 2.733 215 S HA 0.431 4.899 4.470 -0.003 0.000 0.247 215 S C 0.493 175.072 174.600 -0.034 0.000 1.043 215 S CA -0.479 57.683 58.200 -0.063 0.000 1.066 215 S CB 0.128 63.298 63.200 -0.050 0.000 1.045 215 S HN 0.096 nan 8.310 nan 0.000 0.586 216 M N 2.457 122.026 119.600 -0.051 0.000 1.998 216 M HA 0.462 4.941 4.480 -0.003 0.000 0.289 216 M C -0.227 176.154 176.300 0.134 0.000 0.886 216 M CA -0.440 54.904 55.300 0.073 0.000 0.853 216 M CB 1.240 33.934 32.600 0.157 0.000 1.462 216 M HN -0.057 nan 8.290 nan 0.000 0.375 217 N N 1.480 120.224 118.700 0.073 0.000 2.216 217 N HA 0.158 4.896 4.740 -0.003 0.000 0.183 217 N C 0.066 175.608 175.510 0.053 0.000 1.017 217 N CA 1.124 54.197 53.050 0.039 0.000 0.861 217 N CB 0.364 38.853 38.487 0.002 0.000 0.986 217 N HN 0.502 nan 8.380 nan 0.000 0.428 218 I N 1.155 121.781 120.570 0.093 0.000 2.382 218 I HA 0.239 4.407 4.170 -0.003 0.000 0.285 218 I C -0.300 175.915 176.117 0.164 0.000 1.007 218 I CA -0.859 60.502 61.300 0.101 0.000 1.142 218 I CB 1.720 39.774 38.000 0.089 0.000 1.289 218 I HN -0.238 nan 8.210 nan 0.000 0.453 219 V N 2.196 122.219 119.914 0.182 0.000 3.103 219 V HA 0.761 4.879 4.120 -0.003 0.000 0.318 219 V C -0.313 175.906 176.094 0.209 0.000 1.114 219 V CA -0.587 61.877 62.300 0.272 0.000 1.020 219 V CB 1.956 34.012 31.823 0.388 0.000 1.085 219 V HN 0.647 nan 8.190 nan 0.000 0.446 220 S N 0.527 116.363 115.700 0.227 0.000 2.503 220 S HA 0.477 4.945 4.470 -0.003 0.000 0.301 220 S C 0.063 174.787 174.600 0.207 0.000 1.087 220 S CA -0.447 57.858 58.200 0.176 0.000 1.042 220 S CB 1.341 64.612 63.200 0.117 0.000 1.043 220 S HN 0.993 nan 8.310 nan 0.000 0.489 221 N N 2.812 121.628 118.700 0.193 0.000 2.276 221 N HA 0.460 5.199 4.740 -0.003 0.000 0.212 221 N C 0.435 176.091 175.510 0.244 0.000 1.127 221 N CA 0.728 53.878 53.050 0.168 0.000 0.834 221 N CB -0.023 38.478 38.487 0.024 0.000 1.014 221 N HN 1.023 nan 8.380 nan 0.000 0.491 222 A N -0.776 122.175 122.820 0.218 0.000 6.086 222 A HA -0.156 4.162 4.320 -0.003 0.000 0.252 222 A C 0.262 177.996 177.584 0.249 0.000 2.197 222 A CA 0.533 52.680 52.037 0.184 0.000 0.706 222 A CB -2.073 17.009 19.000 0.135 0.000 1.023 222 A HN 0.793 nan 8.150 nan 0.000 0.358 223 S N -1.452 114.336 115.700 0.146 0.000 2.718 223 S HA 0.534 5.002 4.470 -0.003 0.000 0.300 223 S C 1.499 176.144 174.600 0.075 0.000 1.117 223 S CA 0.236 58.440 58.200 0.007 0.000 1.002 223 S CB 0.902 64.098 63.200 -0.007 0.000 1.092 223 S HN 2.420 nan 8.310 nan 0.000 0.542 224 C N 0.095 119.341 119.300 -0.091 0.000 2.413 224 C HA -0.064 4.394 4.460 -0.003 0.000 0.276 224 C C 2.546 177.584 174.990 0.079 0.000 1.236 224 C CA 1.439 60.568 59.018 0.186 0.000 1.735 224 C CB -2.364 25.555 27.740 0.298 0.000 2.031 224 C HN 0.903 nan 8.230 nan 0.000 0.474 225 T N 1.214 115.813 114.554 0.075 0.000 2.746 225 T HA -0.136 4.213 4.350 -0.003 0.000 0.267 225 T C 1.842 176.426 174.700 -0.193 0.000 1.039 225 T CA 2.406 64.411 62.100 -0.158 0.000 1.142 225 T CB -0.716 68.206 68.868 0.089 0.000 0.866 225 T HN 0.726 nan 8.240 nan 0.000 0.444 226 T N 2.329 116.850 114.554 -0.056 0.000 2.821 226 T HA -0.058 4.290 4.350 -0.003 0.000 0.267 226 T C 1.929 176.610 174.700 -0.032 0.000 1.046 226 T CA 0.755 62.836 62.100 -0.032 0.000 1.139 226 T CB -0.285 68.591 68.868 0.014 0.000 0.871 226 T HN 0.404 nan 8.240 nan 0.000 0.454 227 N N 0.369 119.073 118.700 0.007 0.000 2.381 227 N HA -0.062 4.676 4.740 -0.003 0.000 0.182 227 N C 2.044 177.517 175.510 -0.062 0.000 1.025 227 N CA 0.626 53.690 53.050 0.024 0.000 0.888 227 N CB -0.196 38.371 38.487 0.133 0.000 0.965 227 N HN 0.395 nan 8.380 nan 0.000 0.438 228 C N 0.170 119.329 119.300 -0.235 0.000 2.522 228 C HA 0.115 4.574 4.460 -0.003 0.000 0.280 228 C C 2.555 177.447 174.990 -0.164 0.000 1.303 228 C CA 0.046 58.881 59.018 -0.304 0.000 1.709 228 C CB -0.974 26.248 27.740 -0.863 0.000 2.071 228 C HN 0.299 nan 8.230 nan 0.000 0.492 229 L N 1.955 123.083 121.223 -0.159 0.000 2.131 229 L HA 0.248 4.586 4.340 -0.003 0.000 0.206 229 L C 2.605 179.456 176.870 -0.033 0.000 1.087 229 L CA 2.344 57.137 54.840 -0.078 0.000 0.767 229 L CB -1.092 40.924 42.059 -0.072 0.000 0.917 229 L HN 0.364 nan 8.230 nan 0.000 0.441 230 A N 0.271 123.073 122.820 -0.031 0.000 1.877 230 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 230 A C 0.017 177.604 177.584 0.005 0.000 1.186 230 A CA 1.788 53.818 52.037 -0.011 0.000 0.620 230 A CB -2.014 16.982 19.000 -0.007 0.000 0.822 230 A HN 0.420 nan 8.150 nan 0.000 0.443 231 P HA -0.139 nan 4.420 nan 0.000 0.215 231 P C 1.679 178.995 177.300 0.026 0.000 1.153 231 P CA 0.886 63.998 63.100 0.020 0.000 0.853 231 P CB -0.104 31.614 31.700 0.029 0.000 0.788 232 L N -0.256 120.987 121.223 0.033 0.000 2.046 232 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 232 L C 2.224 179.124 176.870 0.050 0.000 1.077 232 L CA 2.088 56.957 54.840 0.049 0.000 0.747 232 L CB -1.561 40.549 42.059 0.085 0.000 0.896 232 L HN -0.119 nan 8.230 nan 0.000 0.432 233 A N -0.640 122.206 122.820 0.043 0.000 1.930 233 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 233 A C 2.443 180.075 177.584 0.081 0.000 1.175 233 A CA 1.836 53.905 52.037 0.055 0.000 0.627 233 A CB -0.600 18.413 19.000 0.020 0.000 0.815 233 A HN 0.516 nan 8.150 nan 0.000 0.443 234 K N -0.177 120.258 120.400 0.058 0.000 2.009 234 K HA -0.120 4.199 4.320 -0.003 0.000 0.210 234 K C 1.826 178.466 176.600 0.067 0.000 1.049 234 K CA 1.828 58.158 56.287 0.071 0.000 0.929 234 K CB -0.331 32.192 32.500 0.039 0.000 0.714 234 K HN 0.212 nan 8.250 nan 0.000 0.440 235 V N 1.852 121.786 119.914 0.032 0.000 2.343 235 V HA -0.271 3.848 4.120 -0.003 0.000 0.247 235 V C 2.400 178.505 176.094 0.019 0.000 1.051 235 V CA 1.432 63.730 62.300 -0.005 0.000 1.036 235 V CB -0.395 31.407 31.823 -0.035 0.000 0.654 235 V HN 0.363 nan 8.190 nan 0.000 0.451 236 I N -0.145 120.479 120.570 0.090 0.000 2.252 236 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 236 I C 2.414 178.657 176.117 0.211 0.000 1.102 236 I CA 1.970 63.393 61.300 0.205 0.000 1.385 236 I CB -1.379 36.733 38.000 0.185 0.000 1.064 236 I HN 0.449 nan 8.210 nan 0.000 0.414 237 H N 1.455 120.568 119.070 0.072 0.000 2.357 237 H HA -0.104 4.450 4.556 -0.003 0.000 0.301 237 H C 2.038 177.375 175.328 0.015 0.000 1.082 237 H CA 1.863 57.945 56.048 0.055 0.000 1.342 237 H CB 0.069 29.851 29.762 0.033 0.000 1.389 237 H HN 0.324 nan 8.280 nan 0.000 0.511 238 E N -0.692 119.451 120.200 -0.095 0.000 2.268 238 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 238 E C 2.066 178.519 176.600 -0.244 0.000 0.995 238 E CA 0.766 57.055 56.400 -0.185 0.000 0.836 238 E CB 0.176 29.824 29.700 -0.086 0.000 0.763 238 E HN 0.260 nan 8.360 nan 0.000 0.491 239 R N -0.381 119.944 120.500 -0.292 0.000 2.128 239 R HA 0.036 4.375 4.340 -0.003 0.000 0.211 239 R C 0.984 176.893 176.300 -0.651 0.000 1.067 239 R CA 1.167 56.931 56.100 -0.560 0.000 1.010 239 R CB 0.107 29.910 30.300 -0.828 0.000 0.922 239 R HN 0.060 nan 8.270 nan 0.000 0.457 240 F N -0.928 118.969 119.950 -0.089 0.000 2.789 240 F HA 0.485 5.010 4.527 -0.003 0.000 0.320 240 F C 0.500 176.264 175.800 -0.061 0.000 1.079 240 F CA 0.170 58.136 58.000 -0.058 0.000 1.205 240 F CB 0.792 39.779 39.000 -0.023 0.000 1.046 240 F HN 0.171 nan 8.300 nan 0.000 0.586 241 G N 2.453 111.273 108.800 0.033 0.000 3.450 241 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.668 241 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.668 241 G C -0.570 174.455 174.900 0.208 0.000 0.941 241 G CA -0.787 44.316 45.100 0.005 0.000 0.766 241 G HN 0.214 nan 8.290 nan 0.000 0.451 242 I N 3.210 124.033 120.570 0.421 0.000 2.322 242 I HA 0.115 4.283 4.170 -0.003 0.000 0.292 242 I C 1.821 178.051 176.117 0.188 0.000 1.060 242 I CA -0.814 60.646 61.300 0.265 0.000 1.309 242 I CB 1.138 39.260 38.000 0.203 0.000 1.415 242 I HN 0.323 nan 8.210 nan 0.000 0.492 243 V N 5.683 125.678 119.914 0.134 0.000 2.323 243 V HA -0.102 4.016 4.120 -0.003 0.000 0.244 243 V C 0.719 176.856 176.094 0.071 0.000 1.041 243 V CA 1.439 63.796 62.300 0.094 0.000 1.025 243 V CB -0.668 31.200 31.823 0.075 0.000 0.656 243 V HN 0.935 nan 8.190 nan 0.000 0.451 244 E N -1.238 119.011 120.200 0.081 0.000 2.388 244 E HA 0.590 4.939 4.350 -0.003 0.000 0.280 244 E C -0.677 175.975 176.600 0.086 0.000 1.019 244 E CA -0.496 55.943 56.400 0.065 0.000 0.806 244 E CB 1.853 31.585 29.700 0.052 0.000 1.246 244 E HN 0.169 nan 8.360 nan 0.000 0.443 245 G N 1.247 110.084 108.800 0.062 0.000 2.696 245 G HA2 0.624 4.582 3.960 -0.003 0.000 0.295 245 G HA3 0.624 4.582 3.960 -0.003 0.000 0.295 245 G C -1.545 173.381 174.900 0.043 0.000 1.398 245 G CA -0.813 44.324 45.100 0.061 0.000 0.920 245 G HN 0.357 nan 8.290 nan 0.000 0.492 246 L N 1.734 122.982 121.223 0.042 0.000 2.438 246 L HA 0.599 4.937 4.340 -0.003 0.000 0.270 246 L C -0.338 176.540 176.870 0.013 0.000 0.972 246 L CA -0.689 54.167 54.840 0.027 0.000 0.831 246 L CB 2.448 44.532 42.059 0.041 0.000 1.273 246 L HN 0.500 nan 8.230 nan 0.000 0.405 247 M N 2.484 122.086 119.600 0.002 0.000 2.364 247 M HA 0.533 5.011 4.480 -0.003 0.000 0.334 247 M C -1.236 175.063 176.300 -0.000 0.000 1.107 247 M CA -0.089 55.209 55.300 -0.002 0.000 0.988 247 M CB 2.017 34.612 32.600 -0.007 0.000 1.673 247 M HN 0.504 nan 8.290 nan 0.000 0.441 248 T N 2.402 116.965 114.554 0.015 0.000 2.807 248 T HA 0.379 4.728 4.350 -0.003 0.000 0.279 248 T C -0.693 174.044 174.700 0.062 0.000 0.993 248 T CA -0.376 61.748 62.100 0.040 0.000 0.970 248 T CB 1.542 70.477 68.868 0.111 0.000 0.950 248 T HN 0.700 nan 8.240 nan 0.000 0.441 249 T N 2.724 117.333 114.554 0.091 0.000 2.770 249 T HA 0.468 4.816 4.350 -0.003 0.000 0.283 249 T C -0.375 174.440 174.700 0.192 0.000 0.988 249 T CA -0.538 61.653 62.100 0.151 0.000 0.957 249 T CB 0.325 69.342 68.868 0.248 0.000 0.930 249 T HN 0.331 nan 8.240 nan 0.000 0.443 250 V N 7.677 127.679 119.914 0.147 0.000 2.372 250 V HA 0.316 4.435 4.120 -0.003 0.000 0.261 250 V C 0.241 176.394 176.094 0.099 0.000 1.055 250 V CA -0.532 61.857 62.300 0.148 0.000 0.930 250 V CB 0.080 31.937 31.823 0.056 0.000 1.031 250 V HN 0.792 nan 8.190 nan 0.000 0.479 251 H N 3.239 122.340 119.070 0.051 0.000 2.529 251 H HA 0.434 4.989 4.556 -0.003 0.000 0.348 251 H C -0.010 175.310 175.328 -0.012 0.000 1.079 251 H CA -0.467 55.580 56.048 -0.002 0.000 1.198 251 H CB 2.139 31.925 29.762 0.040 0.000 1.521 251 H HN 0.593 nan 8.280 nan 0.000 0.514 252 S N 3.439 119.101 115.700 -0.064 0.000 2.566 252 S HA -0.007 4.461 4.470 -0.003 0.000 0.280 252 S C -0.255 174.432 174.600 0.144 0.000 1.343 252 S CA -0.168 57.984 58.200 -0.080 0.000 1.036 252 S CB -0.091 62.956 63.200 -0.255 0.000 0.866 252 S HN 0.471 nan 8.310 nan 0.000 0.526 253 Y N 0.291 120.688 120.300 0.162 0.000 2.330 253 Y HA 0.559 5.107 4.550 -0.003 0.000 0.341 253 Y C 0.805 176.782 175.900 0.128 0.000 1.278 253 Y CA -0.859 57.317 58.100 0.126 0.000 1.453 253 Y CB -0.396 38.109 38.460 0.076 0.000 1.342 253 Y HN 0.639 nan 8.280 nan 0.000 0.590 254 T N -2.812 111.944 114.554 0.336 0.000 2.831 254 T HA 0.664 5.013 4.350 -0.003 0.000 0.287 254 T C 0.888 175.695 174.700 0.180 0.000 1.070 254 T CA -0.618 61.621 62.100 0.230 0.000 1.010 254 T CB 1.205 70.154 68.868 0.135 0.000 1.264 254 T HN 0.927 nan 8.240 nan 0.000 0.532 255 A N 0.539 123.438 122.820 0.132 0.000 2.076 255 A HA 0.015 4.333 4.320 -0.003 0.000 0.220 255 A C 2.269 179.887 177.584 0.055 0.000 1.160 255 A CA 2.187 54.279 52.037 0.092 0.000 0.653 255 A CB -1.676 17.375 19.000 0.084 0.000 0.801 255 A HN 1.148 nan 8.150 nan 0.000 0.455 256 T N -2.628 111.954 114.554 0.046 0.000 3.085 256 T HA 0.087 4.436 4.350 -0.003 0.000 0.263 256 T C 0.907 175.614 174.700 0.011 0.000 1.127 256 T CA 0.408 62.522 62.100 0.023 0.000 1.103 256 T CB -0.141 68.736 68.868 0.015 0.000 0.921 256 T HN 0.584 nan 8.240 nan 0.000 0.510 257 Q N 0.562 120.369 119.800 0.011 0.000 2.237 257 Q HA 0.441 4.779 4.340 -0.003 0.000 0.219 257 Q C -0.314 175.645 176.000 -0.068 0.000 0.999 257 Q CA -0.753 55.035 55.803 -0.026 0.000 0.959 257 Q CB 0.774 29.498 28.738 -0.022 0.000 1.173 257 Q HN 0.131 nan 8.270 nan 0.000 0.527 258 K N 0.554 120.885 120.400 -0.115 0.000 2.203 258 K HA 0.196 4.514 4.320 -0.003 0.000 0.251 258 K C 0.775 177.238 176.600 -0.228 0.000 0.944 258 K CA -0.173 56.039 56.287 -0.125 0.000 0.829 258 K CB 1.719 34.167 32.500 -0.085 0.000 1.125 258 K HN 0.799 nan 8.250 nan 0.000 0.430 259 T N -2.334 112.128 114.554 -0.154 0.000 2.867 259 T HA -0.038 4.311 4.350 -0.003 0.000 0.268 259 T C 1.172 175.815 174.700 -0.095 0.000 1.057 259 T CA 0.811 62.836 62.100 -0.125 0.000 1.136 259 T CB -0.306 68.589 68.868 0.045 0.000 0.874 259 T HN 0.434 nan 8.240 nan 0.000 0.466 260 V N -2.183 117.687 119.914 -0.073 0.000 3.159 260 V HA 0.563 4.682 4.120 -0.003 0.000 0.308 260 V C -1.600 174.460 176.094 -0.057 0.000 1.190 260 V CA -1.628 60.641 62.300 -0.052 0.000 1.037 260 V CB 1.680 33.488 31.823 -0.025 0.000 1.060 260 V HN -0.063 nan 8.190 nan 0.000 0.437 261 D N 2.178 122.549 120.400 -0.048 0.000 2.554 261 D HA 0.463 5.101 4.640 -0.003 0.000 0.251 261 D C 0.451 176.719 176.300 -0.053 0.000 1.213 261 D CA 1.942 55.913 54.000 -0.048 0.000 0.900 261 D CB 0.543 41.317 40.800 -0.042 0.000 1.135 261 D HN 1.164 nan 8.370 nan 0.000 0.522 262 G N 1.954 110.721 108.800 -0.056 0.000 2.827 262 G HA2 0.612 4.570 3.960 -0.003 0.000 0.296 262 G HA3 0.612 4.570 3.960 -0.003 0.000 0.296 262 G C -2.944 171.919 174.900 -0.061 0.000 1.362 262 G CA -1.087 43.979 45.100 -0.057 0.000 0.809 262 G HN 0.168 nan 8.290 nan 0.000 0.522 263 P HA 0.427 nan 4.420 nan 0.000 0.281 263 P C -0.569 176.718 177.300 -0.022 0.000 1.252 263 P CA -0.144 62.920 63.100 -0.060 0.000 0.778 263 P CB 1.693 33.362 31.700 -0.052 0.000 0.895 264 S N 2.391 118.093 115.700 0.003 0.000 2.605 264 S HA 0.166 4.634 4.470 -0.003 0.000 0.142 264 S C 1.080 175.785 174.600 0.176 0.000 1.452 264 S CA -0.575 57.666 58.200 0.068 0.000 1.240 264 S CB -0.457 62.786 63.200 0.073 0.000 1.538 264 S HN 0.363 nan 8.310 nan 0.000 0.394 265 R N 1.870 122.458 120.500 0.146 0.000 2.133 265 R HA -0.085 4.254 4.340 -0.003 0.000 0.247 265 R C 1.573 178.049 176.300 0.293 0.000 1.151 265 R CA 1.878 58.126 56.100 0.246 0.000 0.971 265 R CB -0.032 30.346 30.300 0.130 0.000 0.866 265 R HN 0.428 nan 8.270 nan 0.000 0.447 266 K N -1.386 119.112 120.400 0.162 0.000 2.418 266 K HA 0.087 4.406 4.320 -0.003 0.000 0.195 266 K C -0.272 176.358 176.600 0.051 0.000 1.035 266 K CA 0.709 57.045 56.287 0.082 0.000 1.003 266 K CB 0.764 33.290 32.500 0.044 0.000 0.793 266 K HN 0.181 nan 8.250 nan 0.000 0.494 267 A N -0.096 122.797 122.820 0.122 0.000 2.664 267 A HA 0.125 4.443 4.320 -0.003 0.000 0.300 267 A C -0.527 177.182 177.584 0.208 0.000 1.210 267 A CA -0.747 51.334 52.037 0.073 0.000 0.863 267 A CB -0.438 18.578 19.000 0.027 0.000 1.464 267 A HN 0.174 nan 8.150 nan 0.000 0.438 268 W N 1.365 122.656 121.300 -0.015 0.000 2.342 268 W HA -0.127 4.531 4.660 -0.003 0.000 0.297 268 W C 2.029 178.540 176.519 -0.013 0.000 1.213 268 W CA 1.499 58.836 57.345 -0.013 0.000 1.251 268 W CB -0.339 29.115 29.460 -0.010 0.000 1.136 268 W HN 0.740 nan 8.180 nan 0.000 0.526 269 R N -0.225 120.408 120.500 0.223 0.000 2.115 269 R HA -0.119 4.219 4.340 -0.003 0.000 0.230 269 R C 1.359 177.708 176.300 0.081 0.000 1.111 269 R CA 1.378 57.555 56.100 0.129 0.000 0.976 269 R CB -0.563 29.790 30.300 0.088 0.000 0.870 269 R HN 0.072 nan 8.270 nan 0.000 0.445 270 D N -0.162 120.281 120.400 0.072 0.000 2.350 270 D HA -0.055 4.583 4.640 -0.003 0.000 0.216 270 D C 1.701 178.014 176.300 0.022 0.000 0.968 270 D CA 0.920 54.943 54.000 0.039 0.000 0.894 270 D CB -0.165 40.653 40.800 0.030 0.000 0.909 270 D HN 0.380 nan 8.370 nan 0.000 0.520 271 G N 0.152 108.972 108.800 0.033 0.000 2.623 271 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.214 271 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.214 271 G C 0.940 175.825 174.900 -0.024 0.000 1.138 271 G CA -0.145 44.953 45.100 -0.003 0.000 0.794 271 G HN 0.055 nan 8.290 nan 0.000 0.535 272 R N 0.728 121.222 120.500 -0.009 0.000 2.594 272 R HA 0.268 4.606 4.340 -0.003 0.000 0.272 272 R C 0.758 177.025 176.300 -0.054 0.000 1.074 272 R CA -0.442 55.646 56.100 -0.020 0.000 1.105 272 R CB 0.031 30.337 30.300 0.010 0.000 1.008 272 R HN 0.073 nan 8.270 nan 0.000 0.472 273 G N 0.560 109.321 108.800 -0.066 0.000 2.254 273 G HA2 0.161 4.119 3.960 -0.003 0.000 0.253 273 G HA3 0.161 4.119 3.960 -0.003 0.000 0.253 273 G C 0.972 175.768 174.900 -0.175 0.000 1.246 273 G CA 0.262 45.287 45.100 -0.125 0.000 0.946 273 G HN 0.679 nan 8.290 nan 0.000 0.474 274 A N 2.788 125.383 122.820 -0.374 0.000 1.969 274 A HA -0.040 4.278 4.320 -0.003 0.000 0.218 274 A C 1.880 179.295 177.584 -0.283 0.000 1.169 274 A CA 1.260 53.069 52.037 -0.381 0.000 0.635 274 A CB -0.289 18.335 19.000 -0.628 0.000 0.810 274 A HN 0.766 nan 8.150 nan 0.000 0.445 275 H N -0.832 118.170 119.070 -0.113 0.000 2.551 275 H HA 0.102 4.657 4.556 -0.003 0.000 0.266 275 H C 1.432 176.774 175.328 0.025 0.000 0.964 275 H CA 1.104 57.131 56.048 -0.035 0.000 1.180 275 H CB 0.039 29.744 29.762 -0.094 0.000 1.408 275 H HN 0.666 nan 8.280 nan 0.000 0.563 276 Q N 0.004 119.846 119.800 0.070 0.000 2.396 276 Q HA 0.106 4.445 4.340 -0.003 0.000 0.209 276 Q C -0.006 176.024 176.000 0.051 0.000 0.906 276 Q CA 0.081 55.918 55.803 0.057 0.000 0.927 276 Q CB 0.922 29.677 28.738 0.029 0.000 1.069 276 Q HN 0.248 nan 8.270 nan 0.000 0.523 277 N N 0.313 119.044 118.700 0.053 0.000 2.238 277 N HA 0.360 5.099 4.740 -0.003 0.000 0.302 277 N C -1.087 174.471 175.510 0.080 0.000 1.072 277 N CA -0.454 52.629 53.050 0.055 0.000 0.792 277 N CB 2.038 40.552 38.487 0.044 0.000 1.425 277 N HN -0.007 nan 8.380 nan 0.000 0.478 278 I N 2.354 122.967 120.570 0.072 0.000 2.396 278 I HA 0.258 4.426 4.170 -0.003 0.000 0.289 278 I C 0.073 176.282 176.117 0.153 0.000 1.056 278 I CA -0.001 61.357 61.300 0.096 0.000 1.365 278 I CB 0.340 38.350 38.000 0.016 0.000 1.407 278 I HN 0.250 nan 8.210 nan 0.000 0.509 279 I N 8.870 129.560 120.570 0.200 0.000 2.382 279 I HA 0.322 4.491 4.170 -0.003 0.000 0.285 279 I C -2.356 173.879 176.117 0.196 0.000 1.007 279 I CA -2.123 59.281 61.300 0.172 0.000 1.142 279 I CB 1.544 39.608 38.000 0.106 0.000 1.289 279 I HN 0.251 nan 8.210 nan 0.000 0.453 280 P HA 0.258 nan 4.420 nan 0.000 0.271 280 P C -0.862 176.389 177.300 -0.082 0.000 1.216 280 P CA -0.124 62.931 63.100 -0.074 0.000 0.776 280 P CB 0.990 32.643 31.700 -0.080 0.000 0.881 281 A N 2.180 124.908 122.820 -0.153 0.000 2.515 281 A HA 0.619 4.937 4.320 -0.003 0.000 0.298 281 A C -0.322 177.182 177.584 -0.133 0.000 1.059 281 A CA -0.492 51.481 52.037 -0.106 0.000 0.698 281 A CB 1.001 19.958 19.000 -0.072 0.000 1.289 281 A HN 0.374 nan 8.150 nan 0.000 0.404 282 S N 0.286 115.925 115.700 -0.102 0.000 2.585 282 S HA 0.585 5.054 4.470 -0.003 0.000 0.273 282 S C 0.241 174.791 174.600 -0.083 0.000 1.339 282 S CA 0.240 58.384 58.200 -0.093 0.000 1.028 282 S CB 0.953 64.109 63.200 -0.075 0.000 0.906 282 S HN 1.074 nan 8.310 nan 0.000 0.528 283 T N -0.129 114.381 114.554 -0.073 0.000 2.982 283 T HA 0.527 4.875 4.350 -0.003 0.000 0.321 283 T C 0.737 175.410 174.700 -0.044 0.000 1.229 283 T CA -0.295 61.771 62.100 -0.057 0.000 1.044 283 T CB 1.102 69.940 68.868 -0.050 0.000 1.184 283 T HN 0.592 nan 8.240 nan 0.000 0.477 284 G N 1.482 110.260 108.800 -0.035 0.000 2.985 284 G HA2 0.351 4.309 3.960 -0.003 0.000 0.209 284 G HA3 0.351 4.309 3.960 -0.003 0.000 0.209 284 G C 1.494 176.380 174.900 -0.024 0.000 1.165 284 G CA 0.618 45.701 45.100 -0.029 0.000 0.776 284 G HN 0.994 nan 8.290 nan 0.000 0.541 285 A N 0.990 123.797 122.820 -0.021 0.000 1.972 285 A HA 0.247 4.565 4.320 -0.003 0.000 0.219 285 A C 2.694 180.266 177.584 -0.021 0.000 1.169 285 A CA 2.073 54.101 52.037 -0.015 0.000 0.635 285 A CB -0.424 18.573 19.000 -0.005 0.000 0.810 285 A HN 0.588 nan 8.150 nan 0.000 0.446 286 A N -0.522 122.284 122.820 -0.023 0.000 1.874 286 A HA -0.053 4.265 4.320 -0.003 0.000 0.214 286 A C 2.107 179.675 177.584 -0.027 0.000 1.189 286 A CA 1.527 53.549 52.037 -0.024 0.000 0.615 286 A CB -0.402 18.585 19.000 -0.022 0.000 0.830 286 A HN 0.443 nan 8.150 nan 0.000 0.443 287 K N -0.277 120.107 120.400 -0.027 0.000 2.113 287 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 287 K C 2.156 178.738 176.600 -0.030 0.000 1.047 287 K CA 1.167 57.437 56.287 -0.028 0.000 0.928 287 K CB -0.304 32.179 32.500 -0.027 0.000 0.716 287 K HN 0.447 nan 8.250 nan 0.000 0.446 288 A N 0.729 123.533 122.820 -0.027 0.000 2.019 288 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 288 A C 2.194 179.759 177.584 -0.032 0.000 1.164 288 A CA 1.203 53.224 52.037 -0.027 0.000 0.644 288 A CB -0.403 18.587 19.000 -0.017 0.000 0.805 288 A HN 0.101 nan 8.150 nan 0.000 0.449 289 V N 0.510 120.405 119.914 -0.032 0.000 2.407 289 V HA -0.221 3.898 4.120 -0.003 0.000 0.248 289 V C 2.928 178.995 176.094 -0.044 0.000 1.055 289 V CA 2.330 64.609 62.300 -0.034 0.000 1.049 289 V CB -1.244 30.559 31.823 -0.033 0.000 0.662 289 V HN 0.855 nan 8.190 nan 0.000 0.455 290 T N -2.800 111.726 114.554 -0.047 0.000 3.072 290 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 290 T C 1.715 176.385 174.700 -0.050 0.000 1.127 290 T CA 0.688 62.756 62.100 -0.055 0.000 1.107 290 T CB -0.137 68.700 68.868 -0.051 0.000 0.910 290 T HN 0.372 nan 8.240 nan 0.000 0.513 291 K N 1.150 121.520 120.400 -0.049 0.000 2.137 291 K HA 0.093 4.411 4.320 -0.003 0.000 0.202 291 K C 2.449 179.009 176.600 -0.067 0.000 1.052 291 K CA 1.321 57.575 56.287 -0.056 0.000 0.961 291 K CB -0.274 32.190 32.500 -0.061 0.000 0.741 291 K HN 0.524 nan 8.250 nan 0.000 0.452 292 V N -1.114 118.761 119.914 -0.064 0.000 3.235 292 V HA 0.167 4.285 4.120 -0.003 0.000 0.259 292 V C 1.075 177.149 176.094 -0.034 0.000 1.133 292 V CA 0.578 62.841 62.300 -0.061 0.000 1.128 292 V CB -0.324 31.468 31.823 -0.052 0.000 0.757 292 V HN 0.037 nan 8.190 nan 0.000 0.469 293 I N 1.336 121.883 120.570 -0.037 0.000 2.668 293 I HA 0.355 4.523 4.170 -0.003 0.000 0.276 293 I C -1.933 174.152 176.117 -0.053 0.000 1.139 293 I CA -1.760 59.519 61.300 -0.035 0.000 1.133 293 I CB 1.808 39.780 38.000 -0.047 0.000 1.327 293 I HN 0.015 nan 8.210 nan 0.000 0.520 294 P HA -0.212 nan 4.420 nan 0.000 0.219 294 P C 1.293 178.566 177.300 -0.044 0.000 1.146 294 P CA 1.218 64.296 63.100 -0.036 0.000 0.808 294 P CB 0.071 31.759 31.700 -0.019 0.000 0.779 295 E N 0.090 120.263 120.200 -0.046 0.000 2.409 295 E HA -0.114 4.235 4.350 -0.003 0.000 0.198 295 E C 1.451 177.965 176.600 -0.143 0.000 1.024 295 E CA 0.797 57.168 56.400 -0.048 0.000 0.861 295 E CB -0.975 28.743 29.700 0.031 0.000 0.788 295 E HN 0.347 nan 8.360 nan 0.000 0.521 296 L N 0.641 121.755 121.223 -0.182 0.000 2.592 296 L HA 0.156 4.495 4.340 -0.003 0.000 0.227 296 L C 1.290 178.101 176.870 -0.098 0.000 1.127 296 L CA -0.278 54.445 54.840 -0.194 0.000 0.884 296 L CB -0.099 41.832 42.059 -0.214 0.000 1.065 296 L HN -0.063 nan 8.230 nan 0.000 0.457 297 K N 1.129 121.488 120.400 -0.069 0.000 2.530 297 K HA 0.003 4.321 4.320 -0.003 0.000 0.280 297 K C 1.207 177.786 176.600 -0.034 0.000 1.004 297 K CA 1.084 57.345 56.287 -0.044 0.000 1.071 297 K CB 0.316 32.797 32.500 -0.032 0.000 0.876 297 K HN 0.285 nan 8.250 nan 0.000 0.487 298 G N 3.667 112.450 108.800 -0.027 0.000 2.212 298 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.266 298 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.266 298 G C 0.609 175.500 174.900 -0.016 0.000 0.978 298 G CA 0.756 45.845 45.100 -0.018 0.000 0.632 298 G HN 0.723 nan 8.290 nan 0.000 0.537 299 K N -0.632 119.753 120.400 -0.024 0.000 2.358 299 K HA 0.535 4.853 4.320 -0.003 0.000 0.200 299 K C 0.408 177.002 176.600 -0.010 0.000 1.030 299 K CA 0.099 56.377 56.287 -0.015 0.000 1.097 299 K CB 0.707 33.190 32.500 -0.028 0.000 0.862 299 K HN 0.342 nan 8.250 nan 0.000 0.534 300 L N 0.195 121.407 121.223 -0.018 0.000 2.464 300 L HA 0.390 4.728 4.340 -0.003 0.000 0.266 300 L C -0.545 176.316 176.870 -0.015 0.000 0.965 300 L CA -0.511 54.321 54.840 -0.014 0.000 0.833 300 L CB 2.396 44.441 42.059 -0.024 0.000 1.296 300 L HN -0.116 nan 8.230 nan 0.000 0.405 301 T N 0.895 115.442 114.554 -0.010 0.000 2.645 301 T HA 0.904 5.253 4.350 -0.003 0.000 0.300 301 T C -0.948 173.742 174.700 -0.017 0.000 1.210 301 T CA 0.117 62.207 62.100 -0.017 0.000 1.034 301 T CB 2.190 71.047 68.868 -0.019 0.000 1.537 301 T HN 0.919 nan 8.240 nan 0.000 0.492 302 G N 0.411 109.195 108.800 -0.027 0.000 2.320 302 G HA2 0.553 4.512 3.960 -0.003 0.000 0.296 302 G HA3 0.553 4.512 3.960 -0.003 0.000 0.296 302 G C -1.729 173.136 174.900 -0.059 0.000 1.306 302 G CA -0.098 44.981 45.100 -0.034 0.000 0.836 302 G HN 1.043 nan 8.290 nan 0.000 0.517 303 M N -1.475 118.077 119.600 -0.081 0.000 2.924 303 M HA 0.965 5.444 4.480 -0.003 0.000 0.271 303 M C -0.562 175.644 176.300 -0.157 0.000 1.280 303 M CA -0.788 54.429 55.300 -0.139 0.000 0.813 303 M CB 1.379 33.858 32.600 -0.203 0.000 1.658 303 M HN 1.989 nan 8.290 nan 0.000 0.467 304 A N 0.233 122.918 122.820 -0.226 0.000 2.454 304 A HA 0.921 5.240 4.320 -0.003 0.000 0.302 304 A C -1.922 175.464 177.584 -0.331 0.000 1.079 304 A CA -0.558 51.383 52.037 -0.161 0.000 0.731 304 A CB 1.108 20.071 19.000 -0.061 0.000 1.299 304 A HN 0.684 nan 8.150 nan 0.000 0.413 305 F N 1.700 121.676 119.950 0.044 0.000 2.449 305 F HA 0.488 5.014 4.527 -0.002 0.000 0.342 305 F C 0.650 176.493 175.800 0.073 0.000 1.127 305 F CA -0.570 57.457 58.000 0.045 0.000 0.975 305 F CB 1.662 40.684 39.000 0.036 0.000 1.146 305 F HN 0.396 nan 8.300 nan 0.000 0.444 306 R N 2.930 123.568 120.500 0.230 0.000 2.340 306 R HA 0.580 4.918 4.340 -0.003 0.000 0.300 306 R C -0.432 175.990 176.300 0.204 0.000 1.069 306 R CA -0.365 55.856 56.100 0.201 0.000 0.984 306 R CB 1.164 31.550 30.300 0.144 0.000 1.003 306 R HN 0.569 nan 8.270 nan 0.000 0.459 307 V N 0.440 120.468 119.914 0.190 0.000 3.126 307 V HA 0.595 4.714 4.120 -0.003 0.000 0.314 307 V C -2.480 173.740 176.094 0.209 0.000 1.138 307 V CA -2.633 59.763 62.300 0.159 0.000 1.034 307 V CB 2.551 34.435 31.823 0.100 0.000 1.075 307 V HN 0.437 nan 8.190 nan 0.000 0.442 308 P HA 0.246 nan 4.420 nan 0.000 0.225 308 P C -0.351 177.080 177.300 0.219 0.000 1.768 308 P CA 0.330 63.657 63.100 0.379 0.000 0.943 308 P CB -0.629 31.241 31.700 0.283 0.000 1.936 309 T N -3.101 111.397 114.554 -0.093 0.000 2.876 309 T HA 0.433 4.781 4.350 -0.003 0.000 0.289 309 T C -2.280 171.919 174.700 -0.835 0.000 1.014 309 T CA -2.563 59.369 62.100 -0.281 0.000 0.986 309 T CB 2.392 71.171 68.868 -0.148 0.000 1.021 309 T HN -0.162 nan 8.240 nan 0.000 0.458 310 P HA 0.214 nan 4.420 nan 0.000 0.236 310 P C -0.259 176.850 177.300 -0.318 0.000 1.177 310 P CA 0.739 63.490 63.100 -0.581 0.000 0.773 310 P CB 0.124 31.749 31.700 -0.125 0.000 0.878 311 D N -2.000 118.246 120.400 -0.256 0.000 2.720 311 D HA 0.336 4.975 4.640 -0.003 0.000 0.239 311 D C -1.654 174.563 176.300 -0.137 0.000 1.218 311 D CA -0.273 53.636 54.000 -0.151 0.000 0.748 311 D CB 1.217 41.968 40.800 -0.082 0.000 1.387 311 D HN -0.243 nan 8.370 nan 0.000 0.438 312 V N 0.584 120.413 119.914 -0.142 0.000 3.256 312 V HA 0.111 4.230 4.120 -0.003 0.000 0.469 312 V C -0.510 175.432 176.094 -0.253 0.000 0.682 312 V CA 0.091 62.315 62.300 -0.127 0.000 2.010 312 V CB -0.882 30.950 31.823 0.015 0.000 2.471 312 V HN 0.673 nan 8.190 nan 0.000 0.498 313 S N 2.077 117.487 115.700 -0.485 0.000 2.661 313 S HA 0.924 5.392 4.470 -0.003 0.000 0.285 313 S C -0.673 173.686 174.600 -0.402 0.000 1.138 313 S CA -0.307 57.509 58.200 -0.640 0.000 0.855 313 S CB 2.569 64.971 63.200 -1.330 0.000 1.136 313 S HN 1.684 nan 8.310 nan 0.000 0.484 314 V N 1.465 121.232 119.914 -0.246 0.000 2.760 314 V HA 0.668 4.786 4.120 -0.003 0.000 0.309 314 V C -1.317 174.743 176.094 -0.057 0.000 1.077 314 V CA -0.450 61.664 62.300 -0.309 0.000 0.910 314 V CB 1.872 33.100 31.823 -0.992 0.000 1.008 314 V HN 0.685 nan 8.190 nan 0.000 0.424 315 V N 5.255 125.143 119.914 -0.044 0.000 2.472 315 V HA 0.530 4.648 4.120 -0.003 0.000 0.290 315 V C -0.588 175.428 176.094 -0.131 0.000 1.037 315 V CA -0.273 62.008 62.300 -0.032 0.000 0.908 315 V CB 1.837 33.635 31.823 -0.041 0.000 0.985 315 V HN 0.963 nan 8.190 nan 0.000 0.454 316 D N 4.796 125.149 120.400 -0.080 0.000 2.420 316 D HA 0.267 4.905 4.640 -0.003 0.000 0.255 316 D C -1.122 175.151 176.300 -0.045 0.000 1.185 316 D CA -0.442 53.507 54.000 -0.085 0.000 0.904 316 D CB 1.483 42.240 40.800 -0.072 0.000 1.102 316 D HN 0.307 nan 8.370 nan 0.000 0.534 317 L N 3.715 124.914 121.223 -0.040 0.000 2.262 317 L HA 0.493 4.831 4.340 -0.003 0.000 0.288 317 L C -0.607 176.241 176.870 -0.037 0.000 1.035 317 L CA -0.102 54.727 54.840 -0.019 0.000 0.820 317 L CB 1.321 43.384 42.059 0.008 0.000 1.204 317 L HN 0.218 nan 8.230 nan 0.000 0.424 318 T N 5.180 119.706 114.554 -0.048 0.000 2.738 318 T HA 0.498 4.847 4.350 -0.003 0.000 0.298 318 T C -0.288 174.388 174.700 -0.040 0.000 0.962 318 T CA -0.337 61.694 62.100 -0.115 0.000 0.972 318 T CB -0.106 68.687 68.868 -0.124 0.000 0.928 318 T HN 0.798 nan 8.240 nan 0.000 0.474 319 C N 2.944 122.214 119.300 -0.050 0.000 2.712 319 C HA 0.827 5.285 4.460 -0.003 0.000 0.308 319 C C -0.297 174.818 174.990 0.209 0.000 1.201 319 C CA -1.536 57.535 59.018 0.089 0.000 1.554 319 C CB 1.105 28.888 27.740 0.071 0.000 2.117 319 C HN 0.930 nan 8.230 nan 0.000 0.480 320 R N 1.697 122.362 120.500 0.275 0.000 2.294 320 R HA 0.786 5.124 4.340 -0.003 0.000 0.319 320 R C -1.215 175.180 176.300 0.157 0.000 0.984 320 R CA -0.395 55.873 56.100 0.281 0.000 0.861 320 R CB 0.578 30.989 30.300 0.185 0.000 1.104 320 R HN 0.886 nan 8.270 nan 0.000 0.451 321 L N 3.787 125.086 121.223 0.126 0.000 2.334 321 L HA 0.495 4.833 4.340 -0.003 0.000 0.276 321 L C 0.867 177.793 176.870 0.094 0.000 1.014 321 L CA -0.657 54.243 54.840 0.100 0.000 0.815 321 L CB 1.991 44.069 42.059 0.031 0.000 1.268 321 L HN 0.854 nan 8.230 nan 0.000 0.428 322 A N 2.468 125.353 122.820 0.108 0.000 1.840 322 A HA -0.021 4.297 4.320 -0.003 0.000 0.214 322 A C 0.879 178.515 177.584 0.086 0.000 1.198 322 A CA 0.908 52.996 52.037 0.084 0.000 0.608 322 A CB -0.221 18.823 19.000 0.074 0.000 0.839 322 A HN 0.776 nan 8.150 nan 0.000 0.443 323 Q N 0.463 120.338 119.800 0.126 0.000 2.299 323 Q HA 0.340 4.679 4.340 -0.003 0.000 0.246 323 Q C -2.459 173.637 176.000 0.160 0.000 0.935 323 Q CA -2.404 53.484 55.803 0.142 0.000 0.887 323 Q CB 0.485 29.327 28.738 0.173 0.000 1.223 323 Q HN 0.257 nan 8.270 nan 0.000 0.439 324 P HA -0.079 nan 4.420 nan 0.000 0.262 324 P C -1.217 176.136 177.300 0.087 0.000 1.182 324 P CA 0.458 63.606 63.100 0.081 0.000 0.761 324 P CB 0.435 32.180 31.700 0.075 0.000 0.795 325 A N 5.316 128.071 122.820 -0.108 0.000 3.297 325 A HA 0.423 4.741 4.320 -0.003 0.000 0.304 325 A C -2.272 175.180 177.584 -0.221 0.000 0.963 325 A CA -1.441 50.323 52.037 -0.455 0.000 0.935 325 A CB 0.085 18.422 19.000 -1.105 0.000 1.093 325 A HN 0.328 nan 8.150 nan 0.000 0.480 326 P HA -0.113 nan 4.420 nan 0.000 0.267 326 P C 0.272 177.601 177.300 0.048 0.000 1.201 326 P CA 0.324 63.446 63.100 0.036 0.000 0.775 326 P CB 0.678 32.417 31.700 0.066 0.000 0.854 327 Y N 2.194 122.492 120.300 -0.004 0.000 2.242 327 Y HA -0.240 4.309 4.550 -0.002 0.000 0.291 327 Y C 2.727 178.671 175.900 0.073 0.000 1.137 327 Y CA 2.580 60.696 58.100 0.027 0.000 1.181 327 Y CB -0.571 37.916 38.460 0.045 0.000 0.989 327 Y HN 0.442 nan 8.280 nan 0.000 0.527 328 S N -0.101 115.703 115.700 0.173 0.000 2.387 328 S HA -0.278 4.190 4.470 -0.003 0.000 0.230 328 S C 2.194 176.824 174.600 0.049 0.000 1.035 328 S CA 1.127 59.393 58.200 0.111 0.000 1.014 328 S CB -1.032 62.231 63.200 0.105 0.000 0.836 328 S HN 0.461 nan 8.310 nan 0.000 0.466 329 A N 1.694 124.556 122.820 0.070 0.000 1.929 329 A HA 0.188 4.506 4.320 -0.003 0.000 0.216 329 A C 2.198 179.898 177.584 0.192 0.000 1.176 329 A CA 1.171 53.290 52.037 0.137 0.000 0.628 329 A CB -0.734 18.415 19.000 0.247 0.000 0.816 329 A HN 0.577 nan 8.150 nan 0.000 0.444 330 I N -0.232 120.365 120.570 0.045 0.000 2.179 330 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 330 I C 2.437 178.429 176.117 -0.207 0.000 1.088 330 I CA 1.616 62.874 61.300 -0.069 0.000 1.357 330 I CB -0.253 37.505 38.000 -0.404 0.000 1.051 330 I HN 0.273 nan 8.210 nan 0.000 0.409 331 K N 0.724 120.993 120.400 -0.219 0.000 2.057 331 K HA -0.199 4.120 4.320 -0.003 0.000 0.207 331 K C 2.000 178.444 176.600 -0.261 0.000 1.049 331 K CA 1.587 57.789 56.287 -0.142 0.000 0.931 331 K CB -0.243 32.316 32.500 0.099 0.000 0.714 331 K HN 0.377 nan 8.250 nan 0.000 0.440 332 E N 0.752 120.856 120.200 -0.161 0.000 2.085 332 E HA -0.220 4.129 4.350 -0.003 0.000 0.194 332 E C 2.046 178.531 176.600 -0.191 0.000 0.994 332 E CA 1.295 57.595 56.400 -0.167 0.000 0.801 332 E CB -0.166 29.483 29.700 -0.084 0.000 0.743 332 E HN 0.354 nan 8.360 nan 0.000 0.453 333 A N 0.779 123.503 122.820 -0.160 0.000 1.898 333 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 333 A C 2.502 179.964 177.584 -0.204 0.000 1.181 333 A CA 1.081 53.014 52.037 -0.172 0.000 0.620 333 A CB -0.521 18.391 19.000 -0.146 0.000 0.819 333 A HN 0.118 nan 8.150 nan 0.000 0.442 334 V N 0.122 119.868 119.914 -0.280 0.000 2.307 334 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 334 V C 2.492 178.437 176.094 -0.248 0.000 1.045 334 V CA 2.247 64.366 62.300 -0.301 0.000 1.024 334 V CB -0.652 30.823 31.823 -0.581 0.000 0.651 334 V HN 0.588 nan 8.190 nan 0.000 0.449 335 K N 0.079 120.213 120.400 -0.443 0.000 2.063 335 K HA -0.211 4.108 4.320 -0.003 0.000 0.208 335 K C 2.209 178.678 176.600 -0.218 0.000 1.048 335 K CA 1.661 57.673 56.287 -0.459 0.000 0.928 335 K CB -0.318 31.756 32.500 -0.709 0.000 0.713 335 K HN 0.457 nan 8.250 nan 0.000 0.442 336 A N 0.788 123.492 122.820 -0.193 0.000 1.930 336 A HA -0.072 4.247 4.320 -0.003 0.000 0.217 336 A C 2.258 179.789 177.584 -0.088 0.000 1.175 336 A CA 1.720 53.683 52.037 -0.123 0.000 0.627 336 A CB -0.609 18.321 19.000 -0.118 0.000 0.815 336 A HN 0.438 nan 8.150 nan 0.000 0.443 337 A N 0.001 122.765 122.820 -0.093 0.000 1.902 337 A HA 0.157 4.476 4.320 -0.003 0.000 0.217 337 A C 2.510 180.080 177.584 -0.023 0.000 1.181 337 A CA 2.078 54.081 52.037 -0.056 0.000 0.623 337 A CB -1.043 17.922 19.000 -0.059 0.000 0.818 337 A HN 1.045 nan 8.150 nan 0.000 0.443 338 A N -0.265 122.544 122.820 -0.017 0.000 1.902 338 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 338 A C 2.085 179.688 177.584 0.031 0.000 1.181 338 A CA 1.850 53.905 52.037 0.030 0.000 0.623 338 A CB -0.400 18.637 19.000 0.062 0.000 0.818 338 A HN 0.532 nan 8.150 nan 0.000 0.443 339 K N -1.127 119.274 120.400 0.001 0.000 2.432 339 K HA 0.091 4.409 4.320 -0.003 0.000 0.196 339 K C 1.424 178.027 176.600 0.005 0.000 1.038 339 K CA 0.544 56.835 56.287 0.007 0.000 0.986 339 K CB 0.096 32.586 32.500 -0.016 0.000 0.782 339 K HN 0.494 nan 8.250 nan 0.000 0.485 340 G N 0.862 109.661 108.800 -0.003 0.000 2.844 340 G HA2 0.028 3.986 3.960 -0.003 0.000 0.204 340 G HA3 0.028 3.986 3.960 -0.003 0.000 0.204 340 G C -1.818 173.083 174.900 0.002 0.000 1.815 340 G CA -0.354 44.744 45.100 -0.004 0.000 0.739 340 G HN -0.102 nan 8.290 nan 0.000 0.807 341 P HA 0.001 nan 4.420 nan 0.000 0.223 341 P C 0.969 178.272 177.300 0.005 0.000 1.144 341 P CA 1.234 64.332 63.100 -0.003 0.000 0.783 341 P CB 0.098 31.790 31.700 -0.012 0.000 0.771 342 M N -1.481 118.127 119.600 0.013 0.000 2.596 342 M HA 0.293 4.771 4.480 -0.003 0.000 0.364 342 M C 0.289 176.624 176.300 0.060 0.000 1.158 342 M CA -0.582 54.736 55.300 0.030 0.000 0.940 342 M CB 0.771 33.389 32.600 0.029 0.000 1.388 342 M HN -0.226 nan 8.290 nan 0.000 0.522 343 A N 0.504 123.356 122.820 0.054 0.000 2.540 343 A HA 0.432 4.751 4.320 -0.003 0.000 0.239 343 A C 1.441 179.080 177.584 0.092 0.000 1.061 343 A CA 1.252 53.339 52.037 0.083 0.000 0.758 343 A CB -0.345 18.690 19.000 0.058 0.000 0.991 343 A HN 0.919 nan 8.150 nan 0.000 0.502 344 G N 1.077 109.970 108.800 0.155 0.000 2.253 344 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.251 344 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.251 344 G C 0.731 175.687 174.900 0.093 0.000 0.998 344 G CA 0.608 45.741 45.100 0.055 0.000 0.621 344 G HN 0.635 nan 8.290 nan 0.000 0.524 345 I N -0.605 120.064 120.570 0.164 0.000 2.899 345 I HA 0.423 4.591 4.170 -0.003 0.000 0.257 345 I C 0.942 177.181 176.117 0.204 0.000 1.115 345 I CA 0.458 61.842 61.300 0.140 0.000 1.451 345 I CB -0.510 37.532 38.000 0.071 0.000 1.251 345 I HN 0.258 nan 8.210 nan 0.000 0.456 346 L N 1.157 122.485 121.223 0.175 0.000 2.322 346 L HA 0.756 5.094 4.340 -0.003 0.000 0.281 346 L C -0.334 176.589 176.870 0.088 0.000 1.014 346 L CA -0.307 54.608 54.840 0.126 0.000 0.815 346 L CB 1.278 43.386 42.059 0.081 0.000 1.247 346 L HN 0.128 nan 8.230 nan 0.000 0.421 347 A N 4.106 126.917 122.820 -0.015 0.000 2.386 347 A HA 0.709 5.027 4.320 -0.003 0.000 0.308 347 A C -1.987 175.660 177.584 0.105 0.000 1.128 347 A CA -0.478 51.481 52.037 -0.130 0.000 0.789 347 A CB 1.129 19.735 19.000 -0.656 0.000 1.325 347 A HN 0.731 nan 8.150 nan 0.000 0.437 348 Y N 0.145 120.457 120.300 0.021 0.000 2.361 348 Y HA 0.632 5.181 4.550 -0.002 0.000 0.337 348 Y C -0.165 175.818 175.900 0.137 0.000 0.965 348 Y CA -0.087 58.094 58.100 0.136 0.000 1.091 348 Y CB 2.057 40.569 38.460 0.088 0.000 1.182 348 Y HN 0.786 nan 8.280 nan 0.000 0.450 349 T N 4.250 118.582 114.554 -0.371 0.000 2.906 349 T HA 0.369 4.717 4.350 -0.003 0.000 0.295 349 T C -0.252 174.207 174.700 -0.401 0.000 1.061 349 T CA -0.463 61.474 62.100 -0.271 0.000 1.000 349 T CB 1.504 70.364 68.868 -0.013 0.000 1.103 349 T HN 0.862 nan 8.240 nan 0.000 0.486 350 E N 1.252 121.344 120.200 -0.180 0.000 2.583 350 E HA 0.165 4.514 4.350 -0.003 0.000 0.213 350 E C -0.600 175.991 176.600 -0.016 0.000 0.989 350 E CA -0.367 55.990 56.400 -0.071 0.000 0.991 350 E CB 0.559 30.281 29.700 0.037 0.000 1.040 350 E HN 0.548 nan 8.360 nan 0.000 0.481 351 D N 1.702 122.090 120.400 -0.020 0.000 2.358 351 D HA 0.027 4.665 4.640 -0.003 0.000 0.244 351 D C 0.410 176.701 176.300 -0.014 0.000 1.163 351 D CA 0.189 54.177 54.000 -0.020 0.000 0.945 351 D CB 0.660 41.434 40.800 -0.043 0.000 1.152 351 D HN -0.110 nan 8.370 nan 0.000 0.451 352 E N 0.849 121.034 120.200 -0.026 0.000 2.110 352 E HA 0.130 4.478 4.350 -0.003 0.000 0.300 352 E C -0.128 176.446 176.600 -0.042 0.000 1.278 352 E CA -0.245 56.145 56.400 -0.017 0.000 1.365 352 E CB -0.198 29.490 29.700 -0.020 0.000 1.283 352 E HN 0.231 nan 8.360 nan 0.000 0.490 353 V N -0.870 119.022 119.914 -0.037 0.000 2.953 353 V HA 0.590 4.709 4.120 -0.003 0.000 0.304 353 V C 0.627 176.642 176.094 -0.132 0.000 1.073 353 V CA -0.767 61.443 62.300 -0.149 0.000 1.064 353 V CB 1.330 33.045 31.823 -0.180 0.000 1.047 353 V HN 0.110 nan 8.190 nan 0.000 0.478 354 V N -0.274 119.455 119.914 -0.309 0.000 3.167 354 V HA 0.645 4.763 4.120 -0.003 0.000 0.310 354 V C 1.242 176.994 176.094 -0.571 0.000 1.207 354 V CA 0.076 62.200 62.300 -0.292 0.000 1.059 354 V CB 0.883 32.631 31.823 -0.124 0.000 1.079 354 V HN 1.270 nan 8.190 nan 0.000 0.446 355 S N 0.146 115.583 115.700 -0.439 0.000 2.370 355 S HA -0.222 4.246 4.470 -0.003 0.000 0.226 355 S C 1.787 176.241 174.600 -0.242 0.000 1.033 355 S CA 2.195 60.170 58.200 -0.375 0.000 1.011 355 S CB -1.477 61.732 63.200 0.015 0.000 0.852 355 S HN 1.648 nan 8.310 nan 0.000 0.457 356 T N -0.115 114.307 114.554 -0.219 0.000 2.897 356 T HA -0.095 4.254 4.350 -0.003 0.000 0.271 356 T C 1.121 175.646 174.700 -0.291 0.000 1.084 356 T CA 1.348 63.328 62.100 -0.200 0.000 1.123 356 T CB -0.688 68.081 68.868 -0.165 0.000 0.865 356 T HN 0.306 nan 8.240 nan 0.000 0.496 357 D N 0.613 120.730 120.400 -0.472 0.000 2.350 357 D HA 0.034 4.672 4.640 -0.003 0.000 0.216 357 D C 0.627 176.368 176.300 -0.930 0.000 0.968 357 D CA 0.617 54.195 54.000 -0.705 0.000 0.894 357 D CB -0.241 40.026 40.800 -0.889 0.000 0.909 357 D HN 0.516 nan 8.370 nan 0.000 0.520 358 F N 0.055 119.853 119.950 -0.253 0.000 2.653 358 F HA 0.247 4.772 4.527 -0.003 0.000 0.304 358 F C 0.825 176.578 175.800 -0.077 0.000 1.092 358 F CA -0.476 57.434 58.000 -0.150 0.000 1.279 358 F CB -0.084 38.826 39.000 -0.151 0.000 1.044 358 F HN -0.247 nan 8.300 nan 0.000 0.564 359 L N 0.869 122.073 121.223 -0.031 0.000 2.534 359 L HA 0.222 4.560 4.340 -0.003 0.000 0.271 359 L C 1.440 178.267 176.870 -0.071 0.000 1.178 359 L CA 0.789 55.618 54.840 -0.018 0.000 0.907 359 L CB -0.216 41.789 42.059 -0.090 0.000 1.164 359 L HN 0.548 nan 8.230 nan 0.000 0.482 360 G N 1.744 110.465 108.800 -0.131 0.000 2.176 360 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.253 360 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.253 360 G C 0.240 175.017 174.900 -0.204 0.000 0.979 360 G CA 0.002 44.774 45.100 -0.547 0.000 0.641 360 G HN 0.667 nan 8.290 nan 0.000 0.530 361 D N 1.074 121.499 120.400 0.041 0.000 2.390 361 D HA 0.344 4.983 4.640 -0.003 0.000 0.249 361 D C 1.912 178.319 176.300 0.178 0.000 1.144 361 D CA 0.887 54.982 54.000 0.157 0.000 0.880 361 D CB 0.964 41.960 40.800 0.327 0.000 1.182 361 D HN 0.324 nan 8.370 nan 0.000 0.451 362 T N 0.525 115.093 114.554 0.023 0.000 3.129 362 T HA 0.015 4.364 4.350 -0.003 0.000 0.251 362 T C 0.706 175.336 174.700 -0.115 0.000 1.117 362 T CA 0.159 62.167 62.100 -0.153 0.000 1.034 362 T CB -0.174 68.382 68.868 -0.520 0.000 0.968 362 T HN 0.362 nan 8.240 nan 0.000 0.526 363 H N 0.903 120.021 119.070 0.080 0.000 2.690 363 H HA 0.416 4.970 4.556 -0.003 0.000 0.365 363 H C 1.401 176.801 175.328 0.121 0.000 1.142 363 H CA 0.228 56.331 56.048 0.092 0.000 1.417 363 H CB 0.978 30.803 29.762 0.106 0.000 1.446 363 H HN 0.049 nan 8.280 nan 0.000 0.599 364 S N 0.119 115.952 115.700 0.222 0.000 2.436 364 S HA 0.003 4.472 4.470 -0.003 0.000 0.228 364 S C 0.410 175.099 174.600 0.149 0.000 1.014 364 S CA 0.656 58.957 58.200 0.168 0.000 0.950 364 S CB 0.317 63.579 63.200 0.104 0.000 0.784 364 S HN 0.521 nan 8.310 nan 0.000 0.504 365 S N 0.210 116.005 115.700 0.159 0.000 2.626 365 S HA 0.539 5.007 4.470 -0.003 0.000 0.275 365 S C -1.750 172.912 174.600 0.102 0.000 1.175 365 S CA -0.638 57.625 58.200 0.105 0.000 0.982 365 S CB 0.402 63.643 63.200 0.068 0.000 1.093 365 S HN 0.122 nan 8.310 nan 0.000 0.472 366 I N 5.051 125.656 120.570 0.060 0.000 2.405 366 I HA 0.390 4.559 4.170 -0.003 0.000 0.280 366 I C -0.336 175.835 176.117 0.091 0.000 1.027 366 I CA -0.368 60.944 61.300 0.020 0.000 1.161 366 I CB 0.904 38.822 38.000 -0.137 0.000 1.300 366 I HN 0.622 nan 8.210 nan 0.000 0.463 367 F N 5.754 125.709 119.950 0.007 0.000 2.543 367 F HA 0.145 4.671 4.527 -0.002 0.000 0.375 367 F C 0.699 176.485 175.800 -0.022 0.000 1.075 367 F CA 0.163 58.169 58.000 0.011 0.000 1.225 367 F CB 0.409 39.452 39.000 0.072 0.000 1.099 367 F HN 0.445 nan 8.300 nan 0.000 0.561 368 D N 6.004 126.069 120.400 -0.559 0.000 2.485 368 D HA 0.281 4.920 4.640 -0.003 0.000 0.221 368 D C 0.828 176.802 176.300 -0.543 0.000 1.112 368 D CA 0.223 54.038 54.000 -0.310 0.000 0.911 368 D CB 1.208 41.993 40.800 -0.025 0.000 1.019 368 D HN 0.721 nan 8.370 nan 0.000 0.516 369 A N 4.675 127.284 122.820 -0.352 0.000 1.873 369 A HA -0.219 4.100 4.320 -0.003 0.000 0.218 369 A C 1.919 179.578 177.584 0.126 0.000 1.193 369 A CA 1.352 53.420 52.037 0.053 0.000 0.629 369 A CB -0.203 18.905 19.000 0.181 0.000 0.826 369 A HN 0.550 nan 8.150 nan 0.000 0.447 370 K N -0.541 119.873 120.400 0.023 0.000 2.365 370 K HA 0.109 4.428 4.320 -0.003 0.000 0.199 370 K C 1.945 178.513 176.600 -0.054 0.000 1.045 370 K CA 0.711 56.998 56.287 -0.001 0.000 0.962 370 K CB -0.163 32.341 32.500 0.007 0.000 0.759 370 K HN 0.468 nan 8.250 nan 0.000 0.469 371 A N 1.520 124.300 122.820 -0.068 0.000 2.072 371 A HA 0.101 4.419 4.320 -0.003 0.000 0.216 371 A C 1.280 178.787 177.584 -0.128 0.000 1.156 371 A CA 0.548 52.538 52.037 -0.079 0.000 0.701 371 A CB -0.218 18.748 19.000 -0.056 0.000 0.816 371 A HN 0.281 nan 8.150 nan 0.000 0.458 372 G N -0.786 107.931 108.800 -0.138 0.000 2.539 372 G HA2 0.472 4.430 3.960 -0.003 0.000 0.258 372 G HA3 0.472 4.430 3.960 -0.003 0.000 0.258 372 G C -0.622 174.115 174.900 -0.272 0.000 1.202 372 G CA -0.222 44.807 45.100 -0.117 0.000 0.851 372 G HN 0.426 nan 8.290 nan 0.000 0.556 373 I N -0.008 120.436 120.570 -0.209 0.000 2.656 373 I HA 0.642 4.810 4.170 -0.003 0.000 0.292 373 I C -0.212 175.805 176.117 -0.166 0.000 1.144 373 I CA -0.905 60.247 61.300 -0.247 0.000 1.038 373 I CB 2.093 39.992 38.000 -0.168 0.000 1.244 373 I HN 0.668 nan 8.210 nan 0.000 0.420 374 A N 6.038 128.766 122.820 -0.153 0.000 2.304 374 A HA 0.481 4.800 4.320 -0.003 0.000 0.323 374 A C 0.075 177.638 177.584 -0.035 0.000 1.195 374 A CA -0.508 51.498 52.037 -0.052 0.000 0.826 374 A CB 1.340 20.354 19.000 0.022 0.000 1.184 374 A HN 0.867 nan 8.150 nan 0.000 0.496 375 L N 2.026 123.250 121.223 0.001 0.000 2.131 375 L HA 0.144 4.482 4.340 -0.003 0.000 0.206 375 L C 0.572 177.492 176.870 0.083 0.000 1.087 375 L CA 2.180 57.064 54.840 0.073 0.000 0.767 375 L CB -0.499 41.684 42.059 0.206 0.000 0.917 375 L HN 0.990 nan 8.230 nan 0.000 0.441 376 N N -4.583 114.177 118.700 0.100 0.000 3.308 376 N HA 0.150 4.889 4.740 -0.003 0.000 0.276 376 N C -0.282 175.272 175.510 0.072 0.000 1.533 376 N CA -0.282 52.816 53.050 0.080 0.000 0.878 376 N CB -0.255 38.282 38.487 0.083 0.000 1.566 376 N HN -0.275 nan 8.380 nan 0.000 0.546 377 D N -1.152 119.279 120.400 0.052 0.000 2.378 377 D HA 0.018 4.656 4.640 -0.003 0.000 0.222 377 D C -0.111 176.198 176.300 0.015 0.000 0.980 377 D CA 1.084 55.099 54.000 0.026 0.000 0.907 377 D CB -0.421 40.394 40.800 0.026 0.000 0.899 377 D HN 0.512 nan 8.370 nan 0.000 0.527 378 N N -1.093 117.647 118.700 0.066 0.000 2.170 378 N HA 0.114 4.852 4.740 -0.003 0.000 0.222 378 N C -0.870 174.758 175.510 0.198 0.000 1.218 378 N CA -0.208 52.892 53.050 0.083 0.000 0.889 378 N CB 0.966 39.492 38.487 0.066 0.000 1.083 378 N HN -0.087 nan 8.380 nan 0.000 0.520 379 F N 1.754 121.696 119.950 -0.013 0.000 2.730 379 F HA 0.448 4.974 4.527 -0.003 0.000 0.335 379 F C -1.069 174.736 175.800 0.008 0.000 1.212 379 F CA -1.394 56.606 58.000 -0.001 0.000 1.016 379 F CB 0.812 39.814 39.000 0.003 0.000 1.290 379 F HN -0.206 nan 8.300 nan 0.000 0.495 380 V N 2.436 122.218 119.914 -0.220 0.000 3.007 380 V HA 0.659 4.777 4.120 -0.003 0.000 0.311 380 V C -1.443 174.508 176.094 -0.237 0.000 1.120 380 V CA -1.083 61.113 62.300 -0.172 0.000 0.980 380 V CB 2.088 33.910 31.823 -0.000 0.000 1.033 380 V HN 0.731 nan 8.190 nan 0.000 0.429 381 K N 3.230 123.538 120.400 -0.155 0.000 2.367 381 K HA 0.670 4.988 4.320 -0.003 0.000 0.263 381 K C -1.472 175.123 176.600 -0.008 0.000 1.000 381 K CA -0.662 55.553 56.287 -0.120 0.000 0.891 381 K CB 1.274 33.680 32.500 -0.158 0.000 1.117 381 K HN 0.852 nan 8.250 nan 0.000 0.443 382 L N 5.493 126.728 121.223 0.021 0.000 2.309 382 L HA 0.503 4.841 4.340 -0.003 0.000 0.282 382 L C -0.363 176.472 176.870 -0.058 0.000 1.036 382 L CA -1.164 53.725 54.840 0.083 0.000 0.806 382 L CB 1.389 43.575 42.059 0.212 0.000 1.220 382 L HN 0.519 nan 8.230 nan 0.000 0.429 383 I N 2.115 122.554 120.570 -0.220 0.000 2.406 383 I HA 0.419 4.588 4.170 -0.003 0.000 0.290 383 I C -0.141 175.731 176.117 -0.407 0.000 0.999 383 I CA -0.140 60.962 61.300 -0.331 0.000 1.124 383 I CB 1.674 39.457 38.000 -0.362 0.000 1.289 383 I HN 0.506 nan 8.210 nan 0.000 0.441 384 S N 5.569 121.055 115.700 -0.357 0.000 2.572 384 S HA 0.622 5.091 4.470 -0.003 0.000 0.274 384 S C -1.532 172.913 174.600 -0.260 0.000 1.150 384 S CA -0.495 57.561 58.200 -0.241 0.000 0.944 384 S CB 0.913 64.104 63.200 -0.014 0.000 1.071 384 S HN 0.412 nan 8.310 nan 0.000 0.479 385 W N 3.490 124.682 121.300 -0.179 0.000 2.415 385 W HA 0.700 5.358 4.660 -0.003 0.000 0.355 385 W C -0.460 176.074 176.519 0.025 0.000 1.161 385 W CA -0.439 56.775 57.345 -0.219 0.000 1.315 385 W CB 0.763 29.707 29.460 -0.859 0.000 1.261 385 W HN 0.695 nan 8.180 nan 0.000 0.636 386 Y N -0.986 119.369 120.300 0.091 0.000 2.424 386 Y HA 0.223 4.772 4.550 -0.003 0.000 0.323 386 Y C -0.949 175.032 175.900 0.134 0.000 1.174 386 Y CA -1.561 56.594 58.100 0.092 0.000 1.060 386 Y CB 0.846 39.357 38.460 0.084 0.000 1.314 386 Y HN 0.269 nan 8.280 nan 0.000 0.439 387 D N 4.195 124.729 120.400 0.223 0.000 2.383 387 D HA -0.010 4.628 4.640 -0.003 0.000 0.245 387 D C 0.745 177.180 176.300 0.225 0.000 1.263 387 D CA 0.192 54.303 54.000 0.186 0.000 0.936 387 D CB 0.457 41.419 40.800 0.271 0.000 1.053 387 D HN 0.844 nan 8.370 nan 0.000 0.507 388 N N 3.045 121.786 118.700 0.068 0.000 2.289 388 N HA -0.191 4.547 4.740 -0.003 0.000 0.184 388 N C 0.869 176.521 175.510 0.236 0.000 1.016 388 N CA 0.891 54.045 53.050 0.173 0.000 0.872 388 N CB 0.117 38.565 38.487 -0.065 0.000 0.973 388 N HN 0.531 nan 8.380 nan 0.000 0.433 389 E N -0.356 119.986 120.200 0.237 0.000 2.042 389 E HA -0.060 4.288 4.350 -0.003 0.000 0.189 389 E C 1.423 178.185 176.600 0.270 0.000 0.974 389 E CA 0.614 57.172 56.400 0.264 0.000 0.806 389 E CB -0.143 29.758 29.700 0.336 0.000 0.769 389 E HN 0.259 nan 8.360 nan 0.000 0.451 390 Y N 0.792 121.171 120.300 0.133 0.000 2.269 390 Y HA 0.011 4.559 4.550 -0.002 0.000 0.294 390 Y C 2.323 178.347 175.900 0.207 0.000 1.120 390 Y CA 1.496 59.641 58.100 0.074 0.000 1.159 390 Y CB -0.369 38.071 38.460 -0.034 0.000 1.024 390 Y HN 0.048 nan 8.280 nan 0.000 0.532 391 G N -1.311 107.708 108.800 0.365 0.000 2.421 391 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.216 391 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.216 391 G C 1.575 176.623 174.900 0.247 0.000 1.171 391 G CA 1.052 46.325 45.100 0.288 0.000 0.775 391 G HN 0.512 nan 8.290 nan 0.000 0.543 392 Y N 1.900 122.299 120.300 0.165 0.000 2.224 392 Y HA -0.112 4.436 4.550 -0.003 0.000 0.289 392 Y C 3.082 179.018 175.900 0.060 0.000 1.146 392 Y CA 1.783 59.956 58.100 0.121 0.000 1.182 392 Y CB -0.092 38.453 38.460 0.142 0.000 0.983 392 Y HN 0.222 nan 8.280 nan 0.000 0.524 393 S N -0.742 115.011 115.700 0.089 0.000 2.383 393 S HA -0.185 4.283 4.470 -0.003 0.000 0.227 393 S C 1.774 176.235 174.600 -0.231 0.000 1.026 393 S CA 1.144 59.288 58.200 -0.094 0.000 0.981 393 S CB -0.476 62.626 63.200 -0.163 0.000 0.818 393 S HN 0.612 nan 8.310 nan 0.000 0.472 394 H N 1.083 120.042 119.070 -0.184 0.000 2.353 394 H HA 0.057 4.612 4.556 -0.003 0.000 0.300 394 H C 2.255 177.491 175.328 -0.153 0.000 1.090 394 H CA 1.089 57.041 56.048 -0.159 0.000 1.327 394 H CB 0.047 29.741 29.762 -0.113 0.000 1.383 394 H HN 0.158 nan 8.280 nan 0.000 0.508 395 R N 0.581 121.037 120.500 -0.073 0.000 2.120 395 R HA -0.073 4.265 4.340 -0.003 0.000 0.234 395 R C 2.484 178.652 176.300 -0.221 0.000 1.123 395 R CA 0.402 56.412 56.100 -0.149 0.000 0.975 395 R CB -0.939 29.250 30.300 -0.185 0.000 0.866 395 R HN 0.179 nan 8.270 nan 0.000 0.446 396 V N 0.645 120.371 119.914 -0.315 0.000 2.287 396 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 396 V C 2.546 178.544 176.094 -0.161 0.000 1.053 396 V CA 1.701 63.853 62.300 -0.246 0.000 1.027 396 V CB -0.469 31.223 31.823 -0.218 0.000 0.646 396 V HN 0.023 nan 8.190 nan 0.000 0.447 397 V N 0.186 120.000 119.914 -0.167 0.000 2.343 397 V HA -0.240 3.879 4.120 -0.003 0.000 0.247 397 V C 2.259 178.291 176.094 -0.103 0.000 1.051 397 V CA 2.140 64.352 62.300 -0.146 0.000 1.036 397 V CB -0.767 30.944 31.823 -0.188 0.000 0.654 397 V HN 0.556 nan 8.190 nan 0.000 0.451 398 D N -0.026 120.328 120.400 -0.077 0.000 2.144 398 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 398 D C 1.937 178.217 176.300 -0.034 0.000 0.984 398 D CA 1.096 55.071 54.000 -0.041 0.000 0.834 398 D CB -0.260 40.520 40.800 -0.032 0.000 0.955 398 D HN 0.369 nan 8.370 nan 0.000 0.465 399 L N 0.400 121.581 121.223 -0.070 0.000 2.056 399 L HA -0.044 4.295 4.340 -0.003 0.000 0.207 399 L C 2.115 178.951 176.870 -0.057 0.000 1.078 399 L CA 1.186 55.987 54.840 -0.066 0.000 0.749 399 L CB -0.473 41.531 42.059 -0.092 0.000 0.901 399 L HN -0.024 nan 8.230 nan 0.000 0.433 400 L N -0.687 120.492 121.223 -0.075 0.000 2.012 400 L HA -0.235 4.104 4.340 -0.003 0.000 0.210 400 L C 2.785 179.585 176.870 -0.117 0.000 1.073 400 L CA 1.621 56.410 54.840 -0.085 0.000 0.748 400 L CB -0.502 41.486 42.059 -0.118 0.000 0.891 400 L HN 0.215 nan 8.230 nan 0.000 0.431 401 R N -1.408 119.037 120.500 -0.090 0.000 2.096 401 R HA -0.219 4.119 4.340 -0.003 0.000 0.235 401 R C 2.296 178.613 176.300 0.029 0.000 1.127 401 R CA 1.750 57.818 56.100 -0.054 0.000 0.968 401 R CB -0.574 29.705 30.300 -0.036 0.000 0.861 401 R HN 0.304 nan 8.270 nan 0.000 0.440 402 Y N 1.308 121.558 120.300 -0.084 0.000 2.163 402 Y HA -0.184 4.364 4.550 -0.003 0.000 0.288 402 Y C 2.214 178.056 175.900 -0.097 0.000 1.136 402 Y CA 1.594 59.645 58.100 -0.082 0.000 1.147 402 Y CB -0.177 38.216 38.460 -0.112 0.000 0.987 402 Y HN -0.096 nan 8.280 nan 0.000 0.509 403 M N -1.168 118.318 119.600 -0.189 0.000 2.082 403 M HA -0.235 4.244 4.480 -0.003 0.000 0.258 403 M C 2.091 178.363 176.300 -0.047 0.000 1.069 403 M CA 2.234 57.352 55.300 -0.303 0.000 1.102 403 M CB -0.674 31.762 32.600 -0.274 0.000 1.336 403 M HN 0.418 nan 8.290 nan 0.000 0.404 404 F N 1.045 120.876 119.950 -0.197 0.000 2.134 404 F HA -0.232 4.294 4.527 -0.003 0.000 0.299 404 F C 2.780 178.492 175.800 -0.146 0.000 1.097 404 F CA 1.813 59.688 58.000 -0.209 0.000 1.264 404 F CB -0.493 38.239 39.000 -0.447 0.000 1.001 404 F HN 0.223 nan 8.300 nan 0.000 0.479 405 S N 0.591 116.194 115.700 -0.161 0.000 2.382 405 S HA -0.195 4.273 4.470 -0.003 0.000 0.228 405 S C 2.206 176.630 174.600 -0.292 0.000 1.027 405 S CA 0.916 58.974 58.200 -0.237 0.000 0.991 405 S CB -0.568 62.556 63.200 -0.126 0.000 0.823 405 S HN 0.377 nan 8.310 nan 0.000 0.469 406 R N 1.392 121.700 120.500 -0.320 0.000 2.090 406 R HA 0.063 4.401 4.340 -0.003 0.000 0.228 406 R C 1.467 177.685 176.300 -0.138 0.000 1.110 406 R CA 1.288 57.246 56.100 -0.237 0.000 0.973 406 R CB -1.070 29.076 30.300 -0.257 0.000 0.869 406 R HN 0.490 nan 8.270 nan 0.000 0.440 407 D N 1.008 121.347 120.400 -0.102 0.000 2.350 407 D HA -0.052 4.586 4.640 -0.003 0.000 0.216 407 D C 0.359 176.551 176.300 -0.179 0.000 0.968 407 D CA 0.556 54.515 54.000 -0.069 0.000 0.894 407 D CB -0.015 40.823 40.800 0.064 0.000 0.909 407 D HN 0.096 nan 8.370 nan 0.000 0.520 408 A N 0.883 123.530 122.820 -0.289 0.000 3.063 408 A HA 0.272 4.591 4.320 -0.003 0.000 0.263 408 A C 0.306 177.797 177.584 -0.156 0.000 1.736 408 A CA 0.086 51.974 52.037 -0.249 0.000 1.408 408 A CB -0.280 18.530 19.000 -0.317 0.000 1.108 408 A HN 0.007 nan 8.150 nan 0.000 0.621 409 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