REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h9e_1_O 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 0.000 176.443 176.300 0.239 0.000 0.893 74 R CA 0.000 56.212 56.100 0.187 0.000 0.921 74 R CB 0.000 30.357 30.300 0.094 0.000 0.687 75 E N -0.118 120.193 120.200 0.186 0.000 2.390 75 E HA 0.582 4.932 4.350 -0.001 0.000 0.280 75 E C -1.233 174.964 176.600 -0.672 0.000 0.992 75 E CA -1.066 55.230 56.400 -0.173 0.000 0.790 75 E CB 1.402 31.016 29.700 -0.143 0.000 1.248 75 E HN 0.155 nan 8.360 nan 0.000 0.447 76 L N 2.573 122.942 121.223 -1.424 0.000 2.462 76 L HA 0.333 4.673 4.340 -0.001 0.000 0.272 76 L C -0.556 175.980 176.870 -0.557 0.000 1.166 76 L CA 0.970 55.040 54.840 -1.283 0.000 0.880 76 L CB 0.655 41.967 42.059 -1.246 0.000 1.142 76 L HN 0.756 nan 8.230 nan 0.000 0.473 77 T N 2.514 116.866 114.554 -0.336 0.000 2.893 77 T HA 0.779 5.128 4.350 -0.001 0.000 0.291 77 T C -0.672 173.963 174.700 -0.108 0.000 1.028 77 T CA -0.822 61.180 62.100 -0.165 0.000 0.995 77 T CB 1.571 70.402 68.868 -0.060 0.000 1.051 77 T HN 0.357 nan 8.240 nan 0.000 0.470 78 V N 1.484 121.337 119.914 -0.101 0.000 2.604 78 V HA 0.834 4.954 4.120 -0.001 0.000 0.305 78 V C 0.622 176.672 176.094 -0.074 0.000 1.043 78 V CA -0.664 61.579 62.300 -0.095 0.000 0.888 78 V CB 1.925 33.678 31.823 -0.116 0.000 0.995 78 V HN 1.297 nan 8.190 nan 0.000 0.429 79 G N 3.786 112.494 108.800 -0.154 0.000 2.416 79 G HA2 0.775 4.734 3.960 -0.001 0.000 0.329 79 G HA3 0.775 4.734 3.960 -0.001 0.000 0.329 79 G C -1.088 173.767 174.900 -0.075 0.000 1.173 79 G CA -0.563 44.474 45.100 -0.105 0.000 0.929 79 G HN 0.601 nan 8.290 nan 0.000 0.475 80 I N 1.637 122.296 120.570 0.149 0.000 2.389 80 I HA 0.222 4.391 4.170 -0.001 0.000 0.288 80 I C -0.679 175.622 176.117 0.307 0.000 0.999 80 I CA -0.894 60.507 61.300 0.167 0.000 1.129 80 I CB 2.144 40.245 38.000 0.169 0.000 1.288 80 I HN 0.305 nan 8.210 nan 0.000 0.444 81 N N 4.869 123.744 118.700 0.291 0.000 2.469 81 N HA 0.599 5.339 4.740 -0.001 0.000 0.253 81 N C -0.320 175.368 175.510 0.297 0.000 0.970 81 N CA 0.064 53.324 53.050 0.350 0.000 0.940 81 N CB 1.297 40.054 38.487 0.451 0.000 1.128 81 N HN 0.850 nan 8.380 nan 0.000 0.503 82 G N 3.011 111.983 108.800 0.287 0.000 3.035 82 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.674 82 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.674 82 G C -0.827 174.260 174.900 0.311 0.000 1.159 82 G CA -0.809 44.459 45.100 0.280 0.000 1.098 82 G HN 0.477 nan 8.290 nan 0.000 0.473 83 F N 3.779 123.797 119.950 0.113 0.000 2.759 83 F HA 0.551 5.077 4.527 -0.001 0.000 0.322 83 F C 1.083 176.936 175.800 0.088 0.000 1.199 83 F CA -0.142 57.907 58.000 0.081 0.000 1.272 83 F CB -0.098 38.928 39.000 0.044 0.000 1.467 83 F HN 0.607 nan 8.300 nan 0.000 0.561 84 G N 1.214 110.049 108.800 0.058 0.000 2.695 84 G HA2 0.173 4.133 3.960 -0.001 0.000 0.213 84 G HA3 0.173 4.133 3.960 -0.001 0.000 0.213 84 G C 0.980 175.852 174.900 -0.046 0.000 1.406 84 G CA -0.429 44.682 45.100 0.018 0.000 1.049 84 G HN 0.129 nan 8.290 nan 0.000 0.573 85 R N -0.677 119.835 120.500 0.021 0.000 2.094 85 R HA -0.079 4.261 4.340 -0.001 0.000 0.239 85 R C 2.388 178.710 176.300 0.036 0.000 1.137 85 R CA 0.972 57.097 56.100 0.041 0.000 0.943 85 R CB -0.995 29.359 30.300 0.091 0.000 0.850 85 R HN 0.399 nan 8.270 nan 0.000 0.433 86 I N -0.086 120.523 120.570 0.066 0.000 2.233 86 I HA -0.076 4.093 4.170 -0.001 0.000 0.243 86 I C 2.444 178.593 176.117 0.053 0.000 1.093 86 I CA 1.461 62.816 61.300 0.092 0.000 1.380 86 I CB -1.850 36.244 38.000 0.156 0.000 1.067 86 I HN 0.214 nan 8.210 nan 0.000 0.413 87 G N 1.063 109.897 108.800 0.057 0.000 2.440 87 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 87 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 87 G C 1.889 176.781 174.900 -0.014 0.000 1.154 87 G CA 0.437 45.587 45.100 0.084 0.000 0.767 87 G HN 0.331 nan 8.290 nan 0.000 0.552 88 R N -0.327 120.012 120.500 -0.268 0.000 2.090 88 R HA 0.160 4.499 4.340 -0.001 0.000 0.228 88 R C 2.567 178.851 176.300 -0.027 0.000 1.110 88 R CA 0.642 56.537 56.100 -0.341 0.000 0.973 88 R CB -0.365 29.622 30.300 -0.520 0.000 0.869 88 R HN 0.335 nan 8.270 nan 0.000 0.440 89 L N 0.221 121.401 121.223 -0.072 0.000 2.240 89 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 89 L C 2.287 179.052 176.870 -0.174 0.000 1.106 89 L CA 0.449 55.208 54.840 -0.135 0.000 0.793 89 L CB -0.224 41.728 42.059 -0.178 0.000 0.927 89 L HN -0.015 nan 8.230 nan 0.000 0.446 90 V N 0.159 120.015 119.914 -0.096 0.000 2.343 90 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 90 V C 2.413 178.461 176.094 -0.076 0.000 1.051 90 V CA 1.694 63.929 62.300 -0.107 0.000 1.036 90 V CB -0.372 31.425 31.823 -0.042 0.000 0.654 90 V HN 0.331 nan 8.190 nan 0.000 0.451 91 L N 0.243 121.483 121.223 0.029 0.000 2.046 91 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 91 L C 2.566 179.495 176.870 0.099 0.000 1.077 91 L CA 1.884 56.755 54.840 0.052 0.000 0.747 91 L CB -0.778 41.334 42.059 0.088 0.000 0.896 91 L HN 0.184 nan 8.230 nan 0.000 0.432 92 R N -0.439 120.174 120.500 0.188 0.000 2.083 92 R HA -0.163 4.177 4.340 -0.001 0.000 0.237 92 R C 2.221 178.525 176.300 0.007 0.000 1.137 92 R CA 1.510 57.717 56.100 0.178 0.000 0.951 92 R CB -0.819 29.537 30.300 0.093 0.000 0.851 92 R HN 0.545 nan 8.270 nan 0.000 0.434 93 A N 0.650 123.334 122.820 -0.227 0.000 1.908 93 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 93 A C 2.481 179.904 177.584 -0.268 0.000 1.181 93 A CA 1.553 53.304 52.037 -0.477 0.000 0.627 93 A CB -0.831 17.618 19.000 -0.919 0.000 0.818 93 A HN 0.463 nan 8.150 nan 0.000 0.445 94 C N -0.933 118.257 119.300 -0.183 0.000 2.429 94 C HA -0.113 4.347 4.460 -0.001 0.000 0.277 94 C C 2.895 177.820 174.990 -0.109 0.000 1.262 94 C CA 1.309 60.239 59.018 -0.146 0.000 1.733 94 C CB -0.995 26.663 27.740 -0.138 0.000 2.010 94 C HN 0.582 nan 8.230 nan 0.000 0.483 95 M N 0.633 120.201 119.600 -0.053 0.000 2.117 95 M HA -0.124 4.355 4.480 -0.001 0.000 0.262 95 M C 1.944 178.259 176.300 0.025 0.000 1.065 95 M CA 1.567 56.862 55.300 -0.008 0.000 1.114 95 M CB -1.539 31.156 32.600 0.158 0.000 1.361 95 M HN 0.500 nan 8.290 nan 0.000 0.408 96 E N 0.049 120.275 120.200 0.043 0.000 2.106 96 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 96 E C 1.388 178.004 176.600 0.028 0.000 0.984 96 E CA 0.916 57.353 56.400 0.062 0.000 0.806 96 E CB 0.042 29.813 29.700 0.119 0.000 0.750 96 E HN 0.468 nan 8.360 nan 0.000 0.458 97 K N -0.645 119.743 120.400 -0.019 0.000 2.397 97 K HA 0.140 4.460 4.320 -0.001 0.000 0.202 97 K C 0.421 176.991 176.600 -0.050 0.000 1.022 97 K CA 0.359 56.630 56.287 -0.027 0.000 1.141 97 K CB 1.199 33.670 32.500 -0.048 0.000 0.857 97 K HN 0.192 nan 8.250 nan 0.000 0.514 98 G N 1.462 110.228 108.800 -0.057 0.000 2.198 98 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 98 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 98 G C 0.008 174.844 174.900 -0.107 0.000 1.025 98 G CA 0.034 45.093 45.100 -0.068 0.000 0.769 98 G HN 0.142 nan 8.290 nan 0.000 0.507 99 V N 0.203 120.034 119.914 -0.137 0.000 2.439 99 V HA 0.393 4.513 4.120 -0.001 0.000 0.282 99 V C 0.860 176.848 176.094 -0.177 0.000 1.039 99 V CA -0.662 61.536 62.300 -0.170 0.000 0.913 99 V CB 1.759 33.474 31.823 -0.180 0.000 0.983 99 V HN 0.368 nan 8.190 nan 0.000 0.460 100 K N 3.892 124.187 120.400 -0.174 0.000 2.316 100 K HA 0.395 4.714 4.320 -0.001 0.000 0.289 100 K C -0.881 175.639 176.600 -0.132 0.000 1.070 100 K CA -0.291 55.911 56.287 -0.142 0.000 0.928 100 K CB 0.803 33.239 32.500 -0.105 0.000 1.039 100 K HN 0.531 nan 8.250 nan 0.000 0.480 101 V N 6.287 126.126 119.914 -0.126 0.000 2.383 101 V HA 0.053 4.172 4.120 -0.001 0.000 0.275 101 V C 1.017 177.069 176.094 -0.069 0.000 1.036 101 V CA -0.433 61.808 62.300 -0.099 0.000 0.889 101 V CB 1.173 32.927 31.823 -0.115 0.000 0.985 101 V HN 0.772 nan 8.190 nan 0.000 0.459 102 V N 1.753 121.649 119.914 -0.031 0.000 3.431 102 V HA 0.742 4.861 4.120 -0.001 0.000 0.253 102 V C 0.632 176.723 176.094 -0.006 0.000 1.184 102 V CA 0.735 63.033 62.300 -0.003 0.000 1.104 102 V CB 0.084 31.930 31.823 0.039 0.000 0.799 102 V HN 0.925 nan 8.190 nan 0.000 0.462 103 A N -0.541 122.295 122.820 0.027 0.000 2.594 103 A HA 0.787 5.106 4.320 -0.001 0.000 0.296 103 A C -1.320 176.288 177.584 0.040 0.000 1.061 103 A CA -0.357 51.678 52.037 -0.005 0.000 0.689 103 A CB 2.041 21.158 19.000 0.195 0.000 1.280 103 A HN 0.404 nan 8.150 nan 0.000 0.406 104 V N 1.589 121.428 119.914 -0.124 0.000 2.709 104 V HA 0.570 4.690 4.120 -0.001 0.000 0.308 104 V C -0.547 175.488 176.094 -0.098 0.000 1.062 104 V CA -0.670 61.562 62.300 -0.115 0.000 0.901 104 V CB 2.101 33.659 31.823 -0.442 0.000 1.003 104 V HN 0.945 nan 8.190 nan 0.000 0.425 105 N N 2.635 121.369 118.700 0.056 0.000 2.354 105 N HA 0.555 5.295 4.740 -0.001 0.000 0.287 105 N C -1.727 173.822 175.510 0.065 0.000 1.016 105 N CA -0.330 52.750 53.050 0.049 0.000 0.871 105 N CB 1.534 40.057 38.487 0.061 0.000 1.299 105 N HN 0.734 nan 8.380 nan 0.000 0.482 106 D N 3.646 124.052 120.400 0.010 0.000 2.738 106 D HA 0.211 4.850 4.640 -0.001 0.000 0.218 106 D C -2.276 173.983 176.300 -0.069 0.000 1.345 106 D CA -1.336 52.686 54.000 0.035 0.000 0.943 106 D CB 2.414 43.296 40.800 0.137 0.000 1.514 106 D HN 0.340 nan 8.370 nan 0.000 0.585 107 P HA 0.011 nan 4.420 nan 0.000 0.226 107 P C 0.946 177.991 177.300 -0.424 0.000 1.153 107 P CA 0.441 63.287 63.100 -0.425 0.000 0.777 107 P CB 0.071 31.342 31.700 -0.715 0.000 0.794 108 F N -0.250 119.765 119.950 0.108 0.000 2.695 108 F HA 0.326 4.852 4.527 -0.001 0.000 0.303 108 F C 1.166 177.072 175.800 0.177 0.000 1.091 108 F CA -0.207 57.872 58.000 0.131 0.000 1.300 108 F CB -0.076 39.001 39.000 0.128 0.000 1.071 108 F HN -0.231 nan 8.300 nan 0.000 0.578 109 I N 0.694 121.407 120.570 0.238 0.000 2.497 109 I HA 0.201 4.370 4.170 -0.001 0.000 0.284 109 I C -0.919 175.275 176.117 0.129 0.000 1.060 109 I CA -1.117 60.307 61.300 0.207 0.000 1.071 109 I CB 1.378 39.420 38.000 0.071 0.000 1.216 109 I HN -0.075 nan 8.210 nan 0.000 0.442 110 D N 6.360 126.867 120.400 0.178 0.000 2.377 110 D HA 0.269 4.909 4.640 -0.001 0.000 0.245 110 D C -2.053 174.248 176.300 0.001 0.000 1.196 110 D CA -1.545 52.490 54.000 0.060 0.000 0.962 110 D CB 0.701 41.526 40.800 0.040 0.000 1.127 110 D HN 0.127 nan 8.370 nan 0.000 0.471 111 P HA -0.191 nan 4.420 nan 0.000 0.215 111 P C 1.165 178.346 177.300 -0.198 0.000 1.157 111 P CA 1.418 64.456 63.100 -0.104 0.000 0.868 111 P CB 0.019 31.697 31.700 -0.036 0.000 0.788 112 E N -1.798 118.097 120.200 -0.508 0.000 2.110 112 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 112 E C 1.884 178.422 176.600 -0.102 0.000 0.988 112 E CA 0.821 56.762 56.400 -0.764 0.000 0.804 112 E CB -0.457 28.586 29.700 -1.095 0.000 0.745 112 E HN 0.122 nan 8.360 nan 0.000 0.458 113 Y N 0.788 121.017 120.300 -0.118 0.000 2.314 113 Y HA -0.064 4.485 4.550 -0.001 0.000 0.293 113 Y C 1.957 177.976 175.900 0.198 0.000 1.129 113 Y CA 1.223 59.361 58.100 0.064 0.000 1.201 113 Y CB -0.258 38.239 38.460 0.061 0.000 0.999 113 Y HN 0.060 nan 8.280 nan 0.000 0.541 114 M N -1.504 118.182 119.600 0.142 0.000 2.159 114 M HA -0.224 4.255 4.480 -0.001 0.000 0.263 114 M C 2.046 178.505 176.300 0.265 0.000 1.063 114 M CA 1.440 56.839 55.300 0.164 0.000 1.110 114 M CB -0.489 32.087 32.600 -0.040 0.000 1.374 114 M HN 0.064 nan 8.290 nan 0.000 0.411 115 V N -0.365 119.678 119.914 0.215 0.000 2.252 115 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 115 V C 2.141 178.433 176.094 0.329 0.000 1.056 115 V CA 2.262 64.722 62.300 0.267 0.000 1.022 115 V CB -0.938 31.046 31.823 0.268 0.000 0.641 115 V HN 0.455 nan 8.190 nan 0.000 0.445 116 Y N 0.184 120.641 120.300 0.262 0.000 2.145 116 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 116 Y C 2.457 178.544 175.900 0.311 0.000 1.145 116 Y CA 2.024 60.328 58.100 0.340 0.000 1.148 116 Y CB -0.271 38.422 38.460 0.390 0.000 0.981 116 Y HN 0.162 nan 8.280 nan 0.000 0.507 117 M N -1.597 118.115 119.600 0.187 0.000 2.229 117 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 117 M C 1.883 178.195 176.300 0.019 0.000 1.063 117 M CA 1.543 56.842 55.300 -0.001 0.000 1.114 117 M CB -0.412 32.171 32.600 -0.029 0.000 1.387 117 M HN 0.383 nan 8.290 nan 0.000 0.420 118 F N 1.135 121.079 119.950 -0.011 0.000 2.270 118 F HA -0.074 4.453 4.527 -0.001 0.000 0.295 118 F C 2.309 178.060 175.800 -0.082 0.000 1.087 118 F CA 1.343 59.308 58.000 -0.059 0.000 1.365 118 F CB -0.078 38.951 39.000 0.049 0.000 1.056 118 F HN -0.117 nan 8.300 nan 0.000 0.506 119 K N -0.141 120.227 120.400 -0.054 0.000 2.057 119 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 119 K C -0.572 175.790 176.600 -0.397 0.000 1.050 119 K CA 1.362 57.502 56.287 -0.246 0.000 0.935 119 K CB -0.540 31.767 32.500 -0.322 0.000 0.715 119 K HN 0.253 nan 8.250 nan 0.000 0.439 120 Y N 0.443 120.629 120.300 -0.190 0.000 2.352 120 Y HA 0.378 4.928 4.550 -0.001 0.000 0.339 120 Y C -0.698 175.085 175.900 -0.194 0.000 0.992 120 Y CA -1.317 56.663 58.100 -0.198 0.000 1.100 120 Y CB 1.670 39.954 38.460 -0.294 0.000 1.192 120 Y HN -0.045 nan 8.280 nan 0.000 0.458 121 D N 1.097 121.523 120.400 0.043 0.000 2.788 121 D HA 0.200 4.839 4.640 -0.001 0.000 0.247 121 D C -0.045 176.264 176.300 0.016 0.000 1.236 121 D CA -0.116 53.893 54.000 0.015 0.000 0.898 121 D CB 2.066 42.884 40.800 0.031 0.000 1.401 121 D HN 0.562 nan 8.370 nan 0.000 0.549 122 S N 1.474 117.175 115.700 0.001 0.000 2.399 122 S HA -0.092 4.378 4.470 -0.001 0.000 0.231 122 S C 1.673 176.231 174.600 -0.070 0.000 1.022 122 S CA 1.149 59.339 58.200 -0.016 0.000 0.983 122 S CB 0.257 63.457 63.200 -0.000 0.000 0.803 122 S HN 0.554 nan 8.310 nan 0.000 0.480 123 T N 0.123 114.596 114.554 -0.135 0.000 2.983 123 T HA 0.086 4.436 4.350 -0.001 0.000 0.250 123 T C 1.006 175.417 174.700 -0.482 0.000 1.037 123 T CA 0.581 62.472 62.100 -0.349 0.000 1.142 123 T CB -0.058 68.514 68.868 -0.493 0.000 0.876 123 T HN 0.428 nan 8.240 nan 0.000 0.455 124 H N 0.259 119.326 119.070 -0.005 0.000 2.784 124 H HA 0.465 5.021 4.556 -0.001 0.000 0.273 124 H C 1.333 176.644 175.328 -0.029 0.000 1.112 124 H CA 0.374 56.408 56.048 -0.024 0.000 1.162 124 H CB 0.241 30.037 29.762 0.056 0.000 1.586 124 H HN 0.486 nan 8.280 nan 0.000 0.548 125 G N 1.753 110.575 108.800 0.037 0.000 2.828 125 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.463 125 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.463 125 G C -0.383 174.529 174.900 0.020 0.000 1.394 125 G CA -0.853 44.260 45.100 0.022 0.000 0.862 125 G HN 0.331 nan 8.290 nan 0.000 0.540 126 R N -0.675 119.829 120.500 0.008 0.000 2.590 126 R HA 0.269 4.609 4.340 -0.001 0.000 0.274 126 R C 0.263 176.527 176.300 -0.060 0.000 1.061 126 R CA -0.348 55.728 56.100 -0.039 0.000 1.081 126 R CB 0.484 30.761 30.300 -0.039 0.000 0.984 126 R HN 0.558 nan 8.270 nan 0.000 0.448 127 Y N 2.880 123.044 120.300 -0.226 0.000 2.620 127 Y HA -0.074 4.476 4.550 -0.001 0.000 0.330 127 Y C -0.140 175.697 175.900 -0.105 0.000 1.186 127 Y CA 0.149 58.118 58.100 -0.218 0.000 1.467 127 Y CB 0.555 38.805 38.460 -0.350 0.000 1.262 127 Y HN 0.220 nan 8.280 nan 0.000 0.550 128 K N 5.980 125.933 120.400 -0.746 0.000 2.184 128 K HA 0.522 4.841 4.320 -0.001 0.000 0.259 128 K C 0.089 176.306 176.600 -0.639 0.000 1.119 128 K CA 0.244 56.236 56.287 -0.492 0.000 0.991 128 K CB 0.069 32.380 32.500 -0.315 0.000 1.522 128 K HN 0.956 nan 8.250 nan 0.000 0.405 129 G N 0.003 108.599 108.800 -0.340 0.000 2.343 129 G HA2 0.061 4.021 3.960 -0.001 0.000 0.289 129 G HA3 0.061 4.021 3.960 -0.001 0.000 0.289 129 G C -1.411 173.608 174.900 0.198 0.000 1.295 129 G CA -0.736 44.333 45.100 -0.051 0.000 0.869 129 G HN 0.319 nan 8.290 nan 0.000 0.522 130 S N -1.258 114.607 115.700 0.274 0.000 2.525 130 S HA 0.803 5.273 4.470 -0.001 0.000 0.290 130 S C -0.606 174.154 174.600 0.267 0.000 1.152 130 S CA -0.646 57.685 58.200 0.218 0.000 1.072 130 S CB 1.833 65.116 63.200 0.138 0.000 1.027 130 S HN 1.496 nan 8.310 nan 0.000 0.500 131 V N 2.836 122.878 119.914 0.213 0.000 2.569 131 V HA 0.629 4.749 4.120 -0.001 0.000 0.301 131 V C -0.720 175.477 176.094 0.170 0.000 1.044 131 V CA -0.552 61.865 62.300 0.196 0.000 0.874 131 V CB 1.413 33.384 31.823 0.248 0.000 1.002 131 V HN 1.002 nan 8.190 nan 0.000 0.424 132 E N 3.585 123.875 120.200 0.151 0.000 2.446 132 E HA 0.610 4.959 4.350 -0.001 0.000 0.276 132 E C -1.433 175.297 176.600 0.216 0.000 0.969 132 E CA -0.611 55.887 56.400 0.163 0.000 0.800 132 E CB 3.467 33.205 29.700 0.064 0.000 1.341 132 E HN 0.572 nan 8.360 nan 0.000 0.460 133 F N -0.428 119.545 119.950 0.038 0.000 2.577 133 F HA 0.831 5.358 4.527 -0.001 0.000 0.318 133 F C -0.610 175.196 175.800 0.011 0.000 1.065 133 F CA -0.895 57.114 58.000 0.015 0.000 0.929 133 F CB 1.753 40.767 39.000 0.024 0.000 1.237 133 F HN 0.497 nan 8.300 nan 0.000 0.468 134 R N 1.374 121.800 120.500 -0.123 0.000 2.728 134 R HA 0.326 4.666 4.340 -0.001 0.000 0.259 134 R C -1.226 175.052 176.300 -0.036 0.000 1.057 134 R CA -1.039 54.938 56.100 -0.206 0.000 0.908 134 R CB 0.445 30.619 30.300 -0.210 0.000 1.259 134 R HN 0.719 nan 8.270 nan 0.000 0.472 135 N N 0.314 118.999 118.700 -0.025 0.000 2.721 135 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 135 N C 0.709 176.237 175.510 0.029 0.000 1.072 135 N CA 1.857 54.909 53.050 0.003 0.000 0.710 135 N CB -1.170 37.307 38.487 -0.016 0.000 0.993 135 N HN 1.334 nan 8.380 nan 0.000 0.547 136 G N -0.894 107.954 108.800 0.081 0.000 2.160 136 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.251 136 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.251 136 G C -0.169 174.741 174.900 0.017 0.000 1.008 136 G CA 0.855 45.995 45.100 0.067 0.000 0.724 136 G HN 0.603 nan 8.290 nan 0.000 0.514 137 Q N -1.313 118.508 119.800 0.035 0.000 2.413 137 Q HA 0.705 5.045 4.340 -0.001 0.000 0.276 137 Q C -0.724 175.288 176.000 0.020 0.000 1.099 137 Q CA -1.181 54.606 55.803 -0.027 0.000 0.814 137 Q CB 2.446 31.158 28.738 -0.043 0.000 1.379 137 Q HN 0.299 nan 8.270 nan 0.000 0.436 138 L N 1.593 122.781 121.223 -0.058 0.000 2.292 138 L HA 0.424 4.764 4.340 -0.001 0.000 0.284 138 L C -1.317 175.520 176.870 -0.055 0.000 1.065 138 L CA -0.278 54.530 54.840 -0.054 0.000 0.806 138 L CB 1.414 43.357 42.059 -0.193 0.000 1.175 138 L HN 0.394 nan 8.230 nan 0.000 0.431 139 V N 6.169 126.082 119.914 -0.003 0.000 2.376 139 V HA 0.449 4.568 4.120 -0.001 0.000 0.287 139 V C -0.450 175.661 176.094 0.029 0.000 1.015 139 V CA -0.656 61.647 62.300 0.006 0.000 0.834 139 V CB 1.503 33.334 31.823 0.013 0.000 1.001 139 V HN 0.529 nan 8.190 nan 0.000 0.428 140 V N 3.847 123.777 119.914 0.028 0.000 2.384 140 V HA 0.430 4.549 4.120 -0.001 0.000 0.287 140 V C 0.154 176.390 176.094 0.237 0.000 1.020 140 V CA -0.606 61.739 62.300 0.075 0.000 0.850 140 V CB 1.364 33.120 31.823 -0.112 0.000 0.987 140 V HN 0.966 nan 8.190 nan 0.000 0.436 141 D N 4.171 124.733 120.400 0.271 0.000 2.692 141 D HA -0.250 4.390 4.640 -0.001 0.000 0.233 141 D C 0.860 177.253 176.300 0.155 0.000 1.172 141 D CA 1.371 55.532 54.000 0.269 0.000 0.636 141 D CB -0.998 40.022 40.800 0.368 0.000 1.028 141 D HN 1.014 nan 8.370 nan 0.000 0.419 142 N N -2.226 116.509 118.700 0.058 0.000 2.900 142 N HA -0.260 4.479 4.740 -0.001 0.000 0.240 142 N C -0.522 174.891 175.510 -0.160 0.000 0.953 142 N CA 1.229 54.237 53.050 -0.070 0.000 0.950 142 N CB -0.934 37.479 38.487 -0.123 0.000 1.102 142 N HN 0.542 nan 8.380 nan 0.000 0.593 143 H N 1.066 120.132 119.070 -0.005 0.000 2.668 143 H HA 0.313 4.868 4.556 -0.001 0.000 0.303 143 H C -0.068 175.231 175.328 -0.049 0.000 1.074 143 H CA -0.133 55.899 56.048 -0.027 0.000 1.406 143 H CB 0.628 30.371 29.762 -0.033 0.000 1.442 143 H HN 0.149 nan 8.280 nan 0.000 0.482 144 E N 3.471 123.693 120.200 0.037 0.000 2.229 144 E HA 0.281 4.631 4.350 -0.001 0.000 0.283 144 E C -0.315 176.265 176.600 -0.033 0.000 1.030 144 E CA -0.240 56.154 56.400 -0.011 0.000 0.836 144 E CB 1.185 30.871 29.700 -0.023 0.000 1.068 144 E HN 0.482 nan 8.360 nan 0.000 0.401 145 I N 2.252 122.773 120.570 -0.082 0.000 2.418 145 I HA 0.153 4.322 4.170 -0.001 0.000 0.287 145 I C -0.038 175.964 176.117 -0.192 0.000 1.008 145 I CA -0.613 60.606 61.300 -0.135 0.000 1.104 145 I CB 1.930 39.817 38.000 -0.188 0.000 1.264 145 I HN 0.355 nan 8.210 nan 0.000 0.438 146 S N 4.406 119.964 115.700 -0.236 0.000 2.562 146 S HA 0.326 4.796 4.470 -0.001 0.000 0.281 146 S C -0.124 174.129 174.600 -0.579 0.000 1.333 146 S CA -0.460 57.499 58.200 -0.402 0.000 1.052 146 S CB 1.136 64.033 63.200 -0.505 0.000 0.884 146 S HN 0.331 nan 8.310 nan 0.000 0.506 147 V N 4.475 124.051 119.914 -0.564 0.000 2.409 147 V HA 0.425 4.544 4.120 -0.001 0.000 0.291 147 V C -1.199 174.631 176.094 -0.439 0.000 1.020 147 V CA -0.614 61.412 62.300 -0.457 0.000 0.848 147 V CB 0.688 32.352 31.823 -0.264 0.000 0.990 147 V HN 0.749 nan 8.190 nan 0.000 0.430 148 Y N 2.628 122.842 120.300 -0.144 0.000 2.567 148 Y HA 0.591 5.140 4.550 -0.001 0.000 0.333 148 Y C 0.754 176.566 175.900 -0.146 0.000 1.106 148 Y CA -1.286 56.718 58.100 -0.160 0.000 1.157 148 Y CB 1.628 39.944 38.460 -0.241 0.000 1.277 148 Y HN 0.430 nan 8.280 nan 0.000 0.490 149 Q N 0.563 120.387 119.800 0.039 0.000 2.144 149 Q HA 0.283 4.622 4.340 -0.001 0.000 0.305 149 Q C -1.070 174.873 176.000 -0.094 0.000 0.876 149 Q CA 0.009 55.786 55.803 -0.042 0.000 1.130 149 Q CB 0.759 29.478 28.738 -0.031 0.000 1.267 149 Q HN 0.573 nan 8.270 nan 0.000 0.433 150 C N 0.696 119.935 119.300 -0.101 0.000 2.401 150 C HA 0.328 4.788 4.460 -0.001 0.000 0.365 150 C C 1.752 176.670 174.990 -0.119 0.000 1.250 150 C CA -0.464 58.479 59.018 -0.126 0.000 2.131 150 C CB 0.993 28.631 27.740 -0.169 0.000 2.445 150 C HN 0.418 nan 8.230 nan 0.000 0.550 151 K N 0.260 120.597 120.400 -0.105 0.000 2.361 151 K HA 0.073 4.392 4.320 -0.001 0.000 0.196 151 K C 0.184 176.807 176.600 0.038 0.000 1.039 151 K CA 0.875 57.126 56.287 -0.061 0.000 1.001 151 K CB 0.283 32.756 32.500 -0.046 0.000 0.795 151 K HN 0.727 nan 8.250 nan 0.000 0.495 152 E N -0.527 119.654 120.200 -0.031 0.000 2.293 152 E HA 0.129 4.478 4.350 -0.001 0.000 0.270 152 E C -2.373 174.094 176.600 -0.222 0.000 0.879 152 E CA -2.164 54.185 56.400 -0.085 0.000 0.756 152 E CB 2.049 31.711 29.700 -0.063 0.000 1.208 152 E HN -0.261 nan 8.360 nan 0.000 0.428 153 P HA -0.268 nan 4.420 nan 0.000 0.216 153 P C 1.097 178.219 177.300 -0.297 0.000 1.150 153 P CA 1.583 64.388 63.100 -0.493 0.000 0.843 153 P CB 0.107 31.160 31.700 -1.078 0.000 0.787 154 K N -0.063 120.184 120.400 -0.255 0.000 2.360 154 K HA -0.159 4.161 4.320 -0.001 0.000 0.201 154 K C 1.642 178.147 176.600 -0.158 0.000 1.046 154 K CA 1.300 57.491 56.287 -0.160 0.000 0.945 154 K CB -0.574 31.853 32.500 -0.122 0.000 0.750 154 K HN 0.237 nan 8.250 nan 0.000 0.464 155 Q N 0.733 120.420 119.800 -0.188 0.000 2.354 155 Q HA 0.181 4.521 4.340 -0.001 0.000 0.203 155 Q C 0.285 176.102 176.000 -0.306 0.000 0.933 155 Q CA 0.119 55.801 55.803 -0.201 0.000 0.901 155 Q CB 0.143 28.781 28.738 -0.167 0.000 1.007 155 Q HN 0.349 nan 8.270 nan 0.000 0.495 156 I N 4.026 124.353 120.570 -0.405 0.000 2.471 156 I HA 0.062 4.232 4.170 -0.001 0.000 0.286 156 I C -1.914 173.725 176.117 -0.797 0.000 1.079 156 I CA -1.832 59.034 61.300 -0.722 0.000 1.398 156 I CB 0.670 38.046 38.000 -1.039 0.000 1.403 156 I HN -0.123 nan 8.210 nan 0.000 0.530 157 P HA 0.046 nan 4.420 nan 0.000 0.214 157 P C 0.321 177.387 177.300 -0.389 0.000 1.826 157 P CA -0.171 62.575 63.100 -0.591 0.000 0.977 157 P CB -0.273 31.051 31.700 -0.627 0.000 1.930 158 W N 1.016 122.247 121.300 -0.115 0.000 2.392 158 W HA -0.068 4.591 4.660 -0.001 0.000 0.279 158 W C 2.311 178.832 176.519 0.004 0.000 1.225 158 W CA -0.024 57.314 57.345 -0.012 0.000 1.233 158 W CB -0.569 28.901 29.460 0.017 0.000 1.122 158 W HN 0.178 nan 8.180 nan 0.000 0.561 159 R N 0.260 120.866 120.500 0.177 0.000 2.120 159 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 159 R C 2.369 178.726 176.300 0.094 0.000 1.123 159 R CA 1.272 57.440 56.100 0.114 0.000 0.975 159 R CB -0.831 29.505 30.300 0.060 0.000 0.866 159 R HN 0.153 nan 8.270 nan 0.000 0.446 160 A N 1.058 123.919 122.820 0.068 0.000 2.024 160 A HA -0.112 4.208 4.320 -0.001 0.000 0.220 160 A C 1.941 179.608 177.584 0.140 0.000 1.164 160 A CA 1.656 53.742 52.037 0.082 0.000 0.643 160 A CB -0.214 18.820 19.000 0.056 0.000 0.806 160 A HN 0.256 nan 8.150 nan 0.000 0.451 161 V N -4.683 115.350 119.914 0.198 0.000 3.121 161 V HA 0.607 4.726 4.120 -0.001 0.000 0.344 161 V C 0.908 177.095 176.094 0.154 0.000 1.390 161 V CA 0.170 62.586 62.300 0.193 0.000 1.177 161 V CB -0.813 31.169 31.823 0.265 0.000 1.163 161 V HN 1.474 nan 8.190 nan 0.000 0.484 162 G N 0.267 109.147 108.800 0.133 0.000 2.248 162 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.252 162 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.252 162 G C 0.245 175.206 174.900 0.102 0.000 1.085 162 G CA 0.111 45.272 45.100 0.101 0.000 0.845 162 G HN 1.442 nan 8.290 nan 0.000 0.494 163 S N -0.768 115.002 115.700 0.117 0.000 3.572 163 S HA -0.140 4.329 4.470 -0.001 0.000 0.394 163 S C -1.079 173.547 174.600 0.043 0.000 0.923 163 S CA 0.918 59.164 58.200 0.076 0.000 1.291 163 S CB -0.714 62.519 63.200 0.055 0.000 0.914 163 S HN 0.986 nan 8.310 nan 0.000 0.545 164 P HA 0.212 nan 4.420 nan 0.000 0.274 164 P C -0.202 177.053 177.300 -0.076 0.000 1.256 164 P CA -0.417 62.682 63.100 -0.002 0.000 0.795 164 P CB 0.452 32.112 31.700 -0.066 0.000 1.038 165 Y N -0.587 119.594 120.300 -0.198 0.000 2.402 165 Y HA 0.204 4.753 4.550 -0.001 0.000 0.333 165 Y C 0.764 176.461 175.900 -0.339 0.000 1.076 165 Y CA -0.457 57.514 58.100 -0.215 0.000 1.299 165 Y CB 0.687 39.066 38.460 -0.136 0.000 1.197 165 Y HN -0.034 nan 8.280 nan 0.000 0.517 166 V N 5.500 125.211 119.914 -0.339 0.000 2.398 166 V HA 0.210 4.330 4.120 -0.001 0.000 0.286 166 V C -0.354 175.569 176.094 -0.286 0.000 1.026 166 V CA -0.943 61.046 62.300 -0.519 0.000 0.868 166 V CB 1.510 32.751 31.823 -0.970 0.000 0.982 166 V HN 0.447 nan 8.190 nan 0.000 0.443 167 V N 4.196 124.000 119.914 -0.183 0.000 2.432 167 V HA 0.270 4.389 4.120 -0.001 0.000 0.271 167 V C 0.291 176.369 176.094 -0.026 0.000 1.046 167 V CA -0.362 61.900 62.300 -0.063 0.000 0.945 167 V CB 1.377 33.197 31.823 -0.004 0.000 0.992 167 V HN 0.898 nan 8.190 nan 0.000 0.471 168 E N 4.100 124.316 120.200 0.026 0.000 2.042 168 E HA 0.262 4.612 4.350 -0.001 0.000 0.260 168 E C 0.445 177.159 176.600 0.190 0.000 0.975 168 E CA -0.274 56.208 56.400 0.136 0.000 0.799 168 E CB 0.561 30.371 29.700 0.184 0.000 1.131 168 E HN 0.676 nan 8.360 nan 0.000 0.423 169 S N 1.259 117.081 115.700 0.203 0.000 2.711 169 S HA 0.039 4.509 4.470 -0.001 0.000 0.247 169 S C 1.090 175.809 174.600 0.198 0.000 1.079 169 S CA 0.054 58.368 58.200 0.191 0.000 1.050 169 S CB -0.080 63.224 63.200 0.173 0.000 0.885 169 S HN 0.405 nan 8.310 nan 0.000 0.498 170 T N -2.349 112.345 114.554 0.233 0.000 3.043 170 T HA 0.394 4.744 4.350 -0.001 0.000 0.263 170 T C 1.843 176.620 174.700 0.129 0.000 1.094 170 T CA 1.036 63.264 62.100 0.213 0.000 1.127 170 T CB -0.543 68.496 68.868 0.285 0.000 0.905 170 T HN 1.279 nan 8.240 nan 0.000 0.490 171 G N 0.641 109.507 108.800 0.109 0.000 2.199 171 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.254 171 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.254 171 G C 0.874 175.765 174.900 -0.014 0.000 0.982 171 G CA 0.590 45.722 45.100 0.053 0.000 0.632 171 G HN 1.531 nan 8.290 nan 0.000 0.529 172 V N -3.719 116.129 119.914 -0.111 0.000 3.477 172 V HA 0.625 4.745 4.120 -0.001 0.000 0.297 172 V C 0.388 176.186 176.094 -0.494 0.000 1.433 172 V CA -0.133 61.975 62.300 -0.320 0.000 1.052 172 V CB -0.273 31.286 31.823 -0.439 0.000 0.895 172 V HN 0.400 nan 8.190 nan 0.000 0.438 173 Y N 0.983 121.347 120.300 0.106 0.000 2.837 173 Y HA 0.633 5.183 4.550 -0.001 0.000 0.356 173 Y C 0.782 176.746 175.900 0.106 0.000 1.035 173 Y CA -0.935 57.226 58.100 0.102 0.000 1.165 173 Y CB 1.009 39.544 38.460 0.125 0.000 1.147 173 Y HN 0.042 nan 8.280 nan 0.000 0.628 174 L N -0.039 121.284 121.223 0.166 0.000 2.463 174 L HA 0.116 4.456 4.340 -0.001 0.000 0.219 174 L C 0.989 177.928 176.870 0.116 0.000 1.088 174 L CA 0.098 55.015 54.840 0.127 0.000 0.849 174 L CB 0.143 42.248 42.059 0.076 0.000 1.012 174 L HN 0.392 nan 8.230 nan 0.000 0.468 175 S N -0.863 114.907 115.700 0.117 0.000 2.646 175 S HA 0.335 4.805 4.470 -0.001 0.000 0.276 175 S C 1.226 175.887 174.600 0.101 0.000 1.222 175 S CA -0.705 57.551 58.200 0.093 0.000 1.014 175 S CB 1.606 64.853 63.200 0.078 0.000 0.991 175 S HN 0.075 nan 8.310 nan 0.000 0.533 176 I N 0.918 121.536 120.570 0.080 0.000 2.194 176 I HA -0.281 3.888 4.170 -0.001 0.000 0.246 176 I C 2.963 179.123 176.117 0.071 0.000 1.093 176 I CA 1.897 63.243 61.300 0.077 0.000 1.355 176 I CB -0.395 37.642 38.000 0.060 0.000 1.046 176 I HN 0.843 nan 8.210 nan 0.000 0.413 177 Q N 0.818 120.656 119.800 0.063 0.000 2.050 177 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 177 Q C 2.310 178.345 176.000 0.058 0.000 0.980 177 Q CA 2.009 57.843 55.803 0.052 0.000 0.840 177 Q CB -0.108 28.658 28.738 0.048 0.000 0.898 177 Q HN 0.546 nan 8.270 nan 0.000 0.424 178 A N 0.520 123.396 122.820 0.094 0.000 1.898 178 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 178 A C 2.228 179.845 177.584 0.055 0.000 1.181 178 A CA 1.511 53.623 52.037 0.125 0.000 0.620 178 A CB -0.888 18.272 19.000 0.268 0.000 0.819 178 A HN 0.539 nan 8.150 nan 0.000 0.442 179 A N 0.298 123.187 122.820 0.115 0.000 2.066 179 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 179 A C 2.354 179.999 177.584 0.101 0.000 1.157 179 A CA 1.820 53.946 52.037 0.148 0.000 0.670 179 A CB -0.807 18.318 19.000 0.208 0.000 0.804 179 A HN 0.951 nan 8.150 nan 0.000 0.453 180 S N 0.174 115.907 115.700 0.054 0.000 2.447 180 S HA -0.164 4.305 4.470 -0.001 0.000 0.233 180 S C 1.208 175.818 174.600 0.016 0.000 1.006 180 S CA 1.292 59.518 58.200 0.044 0.000 0.957 180 S CB -0.428 62.791 63.200 0.032 0.000 0.773 180 S HN 0.470 nan 8.310 nan 0.000 0.507 181 D N 1.324 121.692 120.400 -0.055 0.000 2.221 181 D HA -0.095 4.545 4.640 -0.001 0.000 0.204 181 D C 1.787 178.057 176.300 -0.049 0.000 0.982 181 D CA 1.041 54.982 54.000 -0.098 0.000 0.857 181 D CB -0.444 40.237 40.800 -0.197 0.000 0.934 181 D HN 0.551 nan 8.370 nan 0.000 0.475 182 H N 0.004 119.106 119.070 0.052 0.000 2.353 182 H HA -0.060 4.496 4.556 -0.001 0.000 0.300 182 H C 2.162 177.555 175.328 0.108 0.000 1.090 182 H CA 0.620 56.763 56.048 0.159 0.000 1.327 182 H CB 0.036 29.849 29.762 0.086 0.000 1.383 182 H HN 0.163 nan 8.280 nan 0.000 0.508 183 I N 0.928 121.591 120.570 0.155 0.000 2.226 183 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 183 I C 2.584 178.744 176.117 0.071 0.000 1.100 183 I CA 1.393 62.735 61.300 0.069 0.000 1.374 183 I CB -1.166 36.854 38.000 0.033 0.000 1.057 183 I HN 0.215 nan 8.210 nan 0.000 0.413 184 S N 1.122 116.859 115.700 0.061 0.000 2.481 184 S HA 0.077 4.547 4.470 -0.001 0.000 0.231 184 S C 1.927 176.560 174.600 0.055 0.000 0.996 184 S CA 0.597 58.821 58.200 0.041 0.000 0.942 184 S CB -0.284 62.925 63.200 0.016 0.000 0.768 184 S HN 0.360 nan 8.310 nan 0.000 0.520 185 A N 0.580 123.463 122.820 0.105 0.000 2.238 185 A HA 0.600 4.919 4.320 -0.001 0.000 0.208 185 A C 1.662 179.374 177.584 0.213 0.000 1.177 185 A CA 0.490 52.602 52.037 0.125 0.000 0.804 185 A CB -0.816 18.260 19.000 0.126 0.000 0.823 185 A HN 1.411 nan 8.150 nan 0.000 0.482 186 G N -2.325 106.596 108.800 0.201 0.000 2.229 186 G HA2 0.191 4.150 3.960 -0.001 0.000 0.189 186 G HA3 0.191 4.150 3.960 -0.001 0.000 0.189 186 G C 0.421 175.394 174.900 0.122 0.000 1.000 186 G CA -0.039 45.165 45.100 0.173 0.000 0.663 186 G HN 1.420 nan 8.290 nan 0.000 0.493 187 A N 0.160 123.013 122.820 0.054 0.000 2.498 187 A HA 0.594 4.913 4.320 -0.001 0.000 0.239 187 A C 1.276 178.765 177.584 -0.158 0.000 1.068 187 A CA 1.464 53.374 52.037 -0.211 0.000 0.766 187 A CB 0.706 19.460 19.000 -0.411 0.000 1.003 187 A HN 0.548 nan 8.150 nan 0.000 0.497 188 Q N 0.811 120.472 119.800 -0.231 0.000 2.062 188 Q HA 0.004 4.344 4.340 -0.001 0.000 0.196 188 Q C 0.372 176.155 176.000 -0.362 0.000 0.967 188 Q CA 1.561 57.202 55.803 -0.270 0.000 0.832 188 Q CB 0.208 28.747 28.738 -0.331 0.000 0.899 188 Q HN 0.732 nan 8.270 nan 0.000 0.442 189 R N -1.127 119.069 120.500 -0.506 0.000 2.799 189 R HA 0.587 4.927 4.340 -0.001 0.000 0.270 189 R C -1.406 174.732 176.300 -0.270 0.000 1.010 189 R CA -0.877 54.994 56.100 -0.381 0.000 0.916 189 R CB 1.764 31.743 30.300 -0.535 0.000 1.228 189 R HN -0.065 nan 8.270 nan 0.000 0.469 190 V N 1.202 121.035 119.914 -0.135 0.000 2.588 190 V HA 0.429 4.548 4.120 -0.001 0.000 0.304 190 V C -0.446 175.638 176.094 -0.017 0.000 1.042 190 V CA -0.883 61.355 62.300 -0.103 0.000 0.877 190 V CB 2.331 34.134 31.823 -0.032 0.000 0.996 190 V HN 0.421 nan 8.190 nan 0.000 0.425 191 V N 6.003 125.908 119.914 -0.016 0.000 2.334 191 V HA 0.449 4.569 4.120 -0.001 0.000 0.281 191 V C -0.001 176.134 176.094 0.069 0.000 1.016 191 V CA -0.358 61.965 62.300 0.039 0.000 0.832 191 V CB 1.386 33.220 31.823 0.019 0.000 0.999 191 V HN 0.683 nan 8.190 nan 0.000 0.439 192 I N 4.223 124.861 120.570 0.113 0.000 2.471 192 I HA 0.123 4.292 4.170 -0.001 0.000 0.286 192 I C 1.247 177.471 176.117 0.179 0.000 1.079 192 I CA 0.264 61.651 61.300 0.145 0.000 1.398 192 I CB 1.579 39.669 38.000 0.150 0.000 1.403 192 I HN 0.722 nan 8.210 nan 0.000 0.530 193 S N 5.317 121.141 115.700 0.206 0.000 2.767 193 S HA 0.621 5.090 4.470 -0.001 0.000 0.253 193 S C 0.071 174.835 174.600 0.273 0.000 1.082 193 S CA -0.256 58.138 58.200 0.324 0.000 1.148 193 S CB -0.264 63.124 63.200 0.314 0.000 0.808 193 S HN 0.761 nan 8.310 nan 0.000 0.466 194 A N 0.790 123.736 122.820 0.211 0.000 2.586 194 A HA 0.746 5.066 4.320 -0.001 0.000 0.291 194 A C -3.338 174.312 177.584 0.110 0.000 1.062 194 A CA -1.550 50.552 52.037 0.107 0.000 0.666 194 A CB 0.126 19.164 19.000 0.064 0.000 1.281 194 A HN 0.291 nan 8.150 nan 0.000 0.421 195 P HA 0.288 nan 4.420 nan 0.000 0.267 195 P C -0.298 177.031 177.300 0.050 0.000 1.200 195 P CA 0.285 63.415 63.100 0.051 0.000 0.772 195 P CB 0.883 32.598 31.700 0.025 0.000 0.855 196 S N 2.072 117.797 115.700 0.042 0.000 2.536 196 S HA 0.514 4.984 4.470 -0.001 0.000 0.298 196 S C -1.663 172.952 174.600 0.026 0.000 1.083 196 S CA -1.931 56.296 58.200 0.045 0.000 0.995 196 S CB 0.747 63.983 63.200 0.060 0.000 1.058 196 S HN 0.254 nan 8.310 nan 0.000 0.488 197 P HA 0.005 nan 4.420 nan 0.000 0.220 197 P C 0.107 177.416 177.300 0.014 0.000 1.148 197 P CA 1.279 64.389 63.100 0.016 0.000 0.803 197 P CB 0.053 31.764 31.700 0.020 0.000 0.782 198 D N -2.098 118.316 120.400 0.023 0.000 2.266 198 D HA 0.145 4.784 4.640 -0.001 0.000 0.304 198 D C 0.680 176.995 176.300 0.024 0.000 1.080 198 D CA -0.123 53.889 54.000 0.020 0.000 0.850 198 D CB -0.781 40.034 40.800 0.025 0.000 1.515 198 D HN 0.048 nan 8.370 nan 0.000 0.531 199 A N 1.888 124.731 122.820 0.039 0.000 2.445 199 A HA 0.517 4.836 4.320 -0.001 0.000 0.242 199 A C -2.210 175.384 177.584 0.016 0.000 1.075 199 A CA -0.822 51.247 52.037 0.054 0.000 0.777 199 A CB -0.194 18.857 19.000 0.085 0.000 1.013 199 A HN 0.083 nan 8.150 nan 0.000 0.493 200 P HA 0.203 nan 4.420 nan 0.000 0.271 200 P C -0.685 176.436 177.300 -0.300 0.000 1.216 200 P CA 0.366 63.387 63.100 -0.131 0.000 0.771 200 P CB 0.610 32.291 31.700 -0.031 0.000 0.864 201 M N 2.840 122.153 119.600 -0.479 0.000 2.404 201 M HA 0.477 4.957 4.480 -0.001 0.000 0.338 201 M C -0.622 175.224 176.300 -0.757 0.000 1.150 201 M CA -0.418 54.642 55.300 -0.401 0.000 1.016 201 M CB 1.065 33.565 32.600 -0.166 0.000 1.672 201 M HN 0.192 nan 8.290 nan 0.000 0.448 202 F N 0.954 120.933 119.950 0.047 0.000 2.565 202 F HA 0.644 5.170 4.527 -0.001 0.000 0.313 202 F C -0.536 175.265 175.800 0.003 0.000 1.091 202 F CA -0.957 57.057 58.000 0.023 0.000 0.915 202 F CB 1.804 40.813 39.000 0.015 0.000 1.208 202 F HN 0.110 nan 8.300 nan 0.000 0.453 203 V N 4.514 124.530 119.914 0.170 0.000 2.443 203 V HA 0.319 4.438 4.120 -0.001 0.000 0.293 203 V C -0.118 176.002 176.094 0.043 0.000 1.021 203 V CA -0.894 61.455 62.300 0.082 0.000 0.848 203 V CB 1.586 33.440 31.823 0.052 0.000 0.998 203 V HN 0.612 nan 8.190 nan 0.000 0.424 204 M N 3.252 122.848 119.600 -0.007 0.000 2.251 204 M HA 0.238 4.717 4.480 -0.001 0.000 0.343 204 M C 1.454 177.731 176.300 -0.039 0.000 1.245 204 M CA 1.378 56.637 55.300 -0.068 0.000 1.061 204 M CB -0.379 32.171 32.600 -0.084 0.000 1.723 204 M HN 1.073 nan 8.290 nan 0.000 0.449 205 G N 2.462 111.225 108.800 -0.060 0.000 2.199 205 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.254 205 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.254 205 G C 0.460 175.353 174.900 -0.011 0.000 0.982 205 G CA 0.295 45.378 45.100 -0.029 0.000 0.632 205 G HN 0.553 nan 8.290 nan 0.000 0.529 206 V N 0.191 120.104 119.914 -0.002 0.000 3.102 206 V HA 0.255 4.375 4.120 -0.001 0.000 0.225 206 V C 1.311 177.428 176.094 0.038 0.000 1.301 206 V CA 1.532 63.843 62.300 0.019 0.000 1.308 206 V CB 0.519 32.357 31.823 0.025 0.000 1.129 206 V HN 0.690 nan 8.190 nan 0.000 0.502 207 N N 0.251 118.993 118.700 0.070 0.000 2.286 207 N HA -0.028 4.711 4.740 -0.001 0.000 0.245 207 N C 1.134 176.780 175.510 0.226 0.000 1.363 207 N CA 0.488 53.619 53.050 0.135 0.000 0.822 207 N CB -0.051 38.520 38.487 0.141 0.000 1.345 207 N HN 0.535 nan 8.380 nan 0.000 0.494 208 E N 1.019 121.243 120.200 0.039 0.000 2.204 208 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 208 E C 0.338 176.906 176.600 -0.054 0.000 0.990 208 E CA 0.993 57.295 56.400 -0.163 0.000 0.821 208 E CB -0.546 28.753 29.700 -0.668 0.000 0.750 208 E HN 0.233 nan 8.360 nan 0.000 0.477 209 N N 1.304 120.022 118.700 0.031 0.000 2.519 209 N HA -0.094 4.645 4.740 -0.001 0.000 0.186 209 N C 0.723 176.355 175.510 0.203 0.000 1.062 209 N CA 1.183 54.332 53.050 0.165 0.000 0.910 209 N CB -0.048 38.505 38.487 0.110 0.000 0.958 209 N HN 0.185 nan 8.380 nan 0.000 0.445 210 D N -1.047 119.513 120.400 0.266 0.000 2.349 210 D HA -0.099 4.540 4.640 -0.001 0.000 0.224 210 D C -0.128 176.405 176.300 0.389 0.000 1.029 210 D CA 0.137 54.328 54.000 0.318 0.000 0.879 210 D CB -0.265 40.737 40.800 0.336 0.000 0.906 210 D HN 0.318 nan 8.370 nan 0.000 0.528 211 Y N 2.125 122.485 120.300 0.100 0.000 2.526 211 Y HA 0.119 4.669 4.550 -0.001 0.000 0.330 211 Y C 0.048 175.965 175.900 0.027 0.000 1.156 211 Y CA -0.364 57.679 58.100 -0.095 0.000 1.419 211 Y CB 0.269 38.496 38.460 -0.388 0.000 1.250 211 Y HN -0.274 nan 8.280 nan 0.000 0.540 212 N N 8.497 126.826 118.700 -0.618 0.000 2.626 212 N HA 0.338 5.077 4.740 -0.001 0.000 0.249 212 N C -2.364 172.701 175.510 -0.742 0.000 1.021 212 N CA -2.567 50.191 53.050 -0.488 0.000 0.886 212 N CB 1.563 39.940 38.487 -0.183 0.000 1.149 212 N HN 0.310 nan 8.380 nan 0.000 0.517 213 P HA -0.068 nan 4.420 nan 0.000 0.217 213 P C 1.233 178.388 177.300 -0.242 0.000 1.148 213 P CA 1.102 63.913 63.100 -0.481 0.000 0.828 213 P CB 0.162 31.719 31.700 -0.238 0.000 0.783 214 G N -0.503 108.179 108.800 -0.196 0.000 2.448 214 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 214 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 214 G C 1.326 176.172 174.900 -0.090 0.000 1.127 214 G CA 1.354 46.385 45.100 -0.115 0.000 0.766 214 G HN 0.486 nan 8.290 nan 0.000 0.552 215 S N -1.801 113.835 115.700 -0.107 0.000 2.817 215 S HA 0.442 4.912 4.470 -0.001 0.000 0.262 215 S C 0.427 175.015 174.600 -0.020 0.000 1.051 215 S CA -0.465 57.703 58.200 -0.052 0.000 1.185 215 S CB 0.197 63.373 63.200 -0.039 0.000 1.152 215 S HN 0.108 nan 8.310 nan 0.000 0.653 216 M N 2.572 122.153 119.600 -0.033 0.000 1.998 216 M HA 0.469 4.948 4.480 -0.001 0.000 0.289 216 M C -0.342 176.051 176.300 0.155 0.000 0.886 216 M CA -0.398 54.957 55.300 0.091 0.000 0.853 216 M CB 1.193 33.899 32.600 0.178 0.000 1.462 216 M HN -0.021 nan 8.290 nan 0.000 0.375 217 N N 1.378 120.131 118.700 0.087 0.000 2.416 217 N HA 0.216 4.955 4.740 -0.001 0.000 0.177 217 N C -0.059 175.487 175.510 0.061 0.000 1.036 217 N CA 0.922 54.004 53.050 0.053 0.000 0.901 217 N CB 0.483 38.973 38.487 0.005 0.000 0.976 217 N HN 0.493 nan 8.380 nan 0.000 0.444 218 I N 0.975 121.606 120.570 0.102 0.000 2.410 218 I HA 0.292 4.462 4.170 -0.001 0.000 0.286 218 I C -0.349 175.867 176.117 0.165 0.000 1.009 218 I CA -0.923 60.441 61.300 0.107 0.000 1.111 218 I CB 1.881 39.938 38.000 0.095 0.000 1.262 218 I HN -0.258 nan 8.210 nan 0.000 0.443 219 V N 2.102 122.124 119.914 0.180 0.000 3.158 219 V HA 0.829 4.949 4.120 -0.001 0.000 0.311 219 V C -0.543 175.670 176.094 0.198 0.000 1.181 219 V CA -0.601 61.856 62.300 0.262 0.000 1.054 219 V CB 2.015 34.084 31.823 0.411 0.000 1.085 219 V HN 0.673 nan 8.190 nan 0.000 0.446 220 S N 0.453 116.277 115.700 0.206 0.000 2.542 220 S HA 0.502 4.972 4.470 -0.001 0.000 0.293 220 S C -0.097 174.617 174.600 0.191 0.000 1.089 220 S CA -0.385 57.912 58.200 0.162 0.000 0.961 220 S CB 1.612 64.875 63.200 0.106 0.000 1.062 220 S HN 1.016 nan 8.310 nan 0.000 0.483 221 N N 2.506 121.318 118.700 0.187 0.000 2.295 221 N HA 0.456 5.195 4.740 -0.001 0.000 0.221 221 N C 0.657 176.313 175.510 0.244 0.000 1.129 221 N CA 0.750 53.897 53.050 0.163 0.000 0.836 221 N CB -0.165 38.321 38.487 -0.002 0.000 1.040 221 N HN 1.035 nan 8.380 nan 0.000 0.494 222 A N -0.626 122.317 122.820 0.206 0.000 5.821 222 A HA -0.199 4.120 4.320 -0.001 0.000 0.282 222 A C 0.364 178.094 177.584 0.244 0.000 2.032 222 A CA 0.867 53.008 52.037 0.173 0.000 0.715 222 A CB -2.085 16.988 19.000 0.121 0.000 1.178 222 A HN 0.849 nan 8.150 nan 0.000 0.370 223 S N -1.943 113.856 115.700 0.164 0.000 2.715 223 S HA 0.552 5.021 4.470 -0.001 0.000 0.307 223 S C 1.338 175.975 174.600 0.062 0.000 1.119 223 S CA 0.366 58.569 58.200 0.007 0.000 0.937 223 S CB 0.990 64.185 63.200 -0.009 0.000 1.150 223 S HN 2.413 nan 8.310 nan 0.000 0.521 224 C N 0.037 119.280 119.300 -0.096 0.000 2.432 224 C HA -0.002 4.457 4.460 -0.001 0.000 0.277 224 C C 2.535 177.552 174.990 0.044 0.000 1.249 224 C CA 1.434 60.544 59.018 0.155 0.000 1.725 224 C CB -2.301 25.587 27.740 0.246 0.000 2.028 224 C HN 0.900 nan 8.230 nan 0.000 0.477 225 T N 1.468 116.056 114.554 0.056 0.000 2.788 225 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 225 T C 1.827 176.416 174.700 -0.185 0.000 1.044 225 T CA 2.321 64.317 62.100 -0.174 0.000 1.139 225 T CB -0.710 68.213 68.868 0.091 0.000 0.867 225 T HN 0.736 nan 8.240 nan 0.000 0.454 226 T N 2.431 116.954 114.554 -0.051 0.000 2.788 226 T HA -0.085 4.265 4.350 -0.001 0.000 0.268 226 T C 1.923 176.603 174.700 -0.032 0.000 1.044 226 T CA 0.836 62.919 62.100 -0.028 0.000 1.139 226 T CB -0.295 68.585 68.868 0.021 0.000 0.867 226 T HN 0.407 nan 8.240 nan 0.000 0.454 227 N N 0.318 119.020 118.700 0.003 0.000 2.381 227 N HA -0.061 4.679 4.740 -0.001 0.000 0.182 227 N C 2.082 177.551 175.510 -0.068 0.000 1.025 227 N CA 0.690 53.753 53.050 0.022 0.000 0.888 227 N CB -0.223 38.346 38.487 0.136 0.000 0.965 227 N HN 0.405 nan 8.380 nan 0.000 0.438 228 C N 0.264 119.416 119.300 -0.247 0.000 2.522 228 C HA 0.099 4.558 4.460 -0.001 0.000 0.280 228 C C 2.639 177.524 174.990 -0.174 0.000 1.303 228 C CA 0.059 58.885 59.018 -0.320 0.000 1.709 228 C CB -1.021 26.187 27.740 -0.887 0.000 2.071 228 C HN 0.325 nan 8.230 nan 0.000 0.492 229 L N 2.152 123.270 121.223 -0.175 0.000 2.044 229 L HA 0.186 4.525 4.340 -0.001 0.000 0.205 229 L C 2.659 179.507 176.870 -0.038 0.000 1.075 229 L CA 2.556 57.343 54.840 -0.089 0.000 0.747 229 L CB -1.054 40.956 42.059 -0.081 0.000 0.903 229 L HN 0.364 nan 8.230 nan 0.000 0.435 230 A N 0.057 122.857 122.820 -0.033 0.000 1.883 230 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 230 A C 0.069 177.657 177.584 0.006 0.000 1.186 230 A CA 1.934 53.965 52.037 -0.010 0.000 0.624 230 A CB -2.050 16.948 19.000 -0.004 0.000 0.822 230 A HN 0.442 nan 8.150 nan 0.000 0.444 231 P HA -0.121 nan 4.420 nan 0.000 0.216 231 P C 1.651 178.965 177.300 0.024 0.000 1.153 231 P CA 0.804 63.915 63.100 0.018 0.000 0.848 231 P CB -0.049 31.666 31.700 0.025 0.000 0.787 232 L N -0.277 120.964 121.223 0.030 0.000 2.056 232 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 232 L C 2.217 179.118 176.870 0.051 0.000 1.078 232 L CA 1.958 56.827 54.840 0.048 0.000 0.749 232 L CB -1.578 40.529 42.059 0.081 0.000 0.901 232 L HN -0.133 nan 8.230 nan 0.000 0.433 233 A N -0.462 122.383 122.820 0.042 0.000 1.902 233 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 233 A C 2.444 180.077 177.584 0.082 0.000 1.181 233 A CA 2.008 54.076 52.037 0.052 0.000 0.623 233 A CB -0.642 18.367 19.000 0.016 0.000 0.818 233 A HN 0.524 nan 8.150 nan 0.000 0.443 234 K N -0.298 120.139 120.400 0.061 0.000 2.032 234 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 234 K C 1.820 178.459 176.600 0.065 0.000 1.048 234 K CA 1.779 58.110 56.287 0.074 0.000 0.927 234 K CB -0.338 32.187 32.500 0.042 0.000 0.712 234 K HN 0.204 nan 8.250 nan 0.000 0.441 235 V N 1.798 121.731 119.914 0.032 0.000 2.287 235 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 235 V C 2.393 178.499 176.094 0.020 0.000 1.053 235 V CA 1.548 63.846 62.300 -0.004 0.000 1.027 235 V CB -0.393 31.412 31.823 -0.031 0.000 0.646 235 V HN 0.365 nan 8.190 nan 0.000 0.447 236 I N -0.186 120.441 120.570 0.096 0.000 2.252 236 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 236 I C 2.423 178.674 176.117 0.224 0.000 1.102 236 I CA 2.011 63.440 61.300 0.214 0.000 1.385 236 I CB -1.424 36.695 38.000 0.198 0.000 1.064 236 I HN 0.446 nan 8.210 nan 0.000 0.414 237 H N 1.411 120.523 119.070 0.070 0.000 2.357 237 H HA -0.096 4.460 4.556 -0.001 0.000 0.301 237 H C 2.063 177.396 175.328 0.009 0.000 1.082 237 H CA 1.809 57.889 56.048 0.053 0.000 1.342 237 H CB 0.071 29.853 29.762 0.033 0.000 1.389 237 H HN 0.333 nan 8.280 nan 0.000 0.511 238 E N -0.699 119.444 120.200 -0.096 0.000 2.204 238 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 238 E C 2.096 178.552 176.600 -0.240 0.000 0.989 238 E CA 0.770 57.057 56.400 -0.188 0.000 0.824 238 E CB 0.182 29.823 29.700 -0.098 0.000 0.756 238 E HN 0.221 nan 8.360 nan 0.000 0.477 239 R N -0.228 120.099 120.500 -0.290 0.000 2.105 239 R HA 0.020 4.359 4.340 -0.001 0.000 0.214 239 R C 1.107 177.009 176.300 -0.663 0.000 1.091 239 R CA 1.263 57.024 56.100 -0.564 0.000 1.007 239 R CB 0.006 29.803 30.300 -0.838 0.000 0.912 239 R HN 0.071 nan 8.270 nan 0.000 0.450 240 F N -0.957 118.959 119.950 -0.057 0.000 2.752 240 F HA 0.479 5.006 4.527 -0.001 0.000 0.310 240 F C 0.577 176.365 175.800 -0.021 0.000 1.097 240 F CA 0.175 58.159 58.000 -0.028 0.000 1.238 240 F CB 0.618 39.619 39.000 0.002 0.000 1.061 240 F HN 0.181 nan 8.300 nan 0.000 0.591 241 G N 2.458 111.313 108.800 0.092 0.000 3.429 241 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.605 241 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.605 241 G C -0.508 174.558 174.900 0.276 0.000 0.973 241 G CA -0.785 44.371 45.100 0.094 0.000 0.774 241 G HN 0.226 nan 8.290 nan 0.000 0.422 242 I N 3.014 123.875 120.570 0.485 0.000 2.363 242 I HA 0.083 4.252 4.170 -0.001 0.000 0.292 242 I C 1.871 178.095 176.117 0.178 0.000 1.075 242 I CA -0.648 60.806 61.300 0.257 0.000 1.333 242 I CB 1.078 39.168 38.000 0.150 0.000 1.415 242 I HN 0.323 nan 8.210 nan 0.000 0.502 243 V N 5.893 125.890 119.914 0.137 0.000 2.283 243 V HA -0.098 4.022 4.120 -0.001 0.000 0.243 243 V C 0.745 176.881 176.094 0.069 0.000 1.039 243 V CA 1.454 63.813 62.300 0.098 0.000 1.016 243 V CB -0.585 31.290 31.823 0.087 0.000 0.650 243 V HN 0.923 nan 8.190 nan 0.000 0.449 244 E N -1.258 118.989 120.200 0.079 0.000 2.388 244 E HA 0.597 4.947 4.350 -0.001 0.000 0.280 244 E C -0.668 175.983 176.600 0.084 0.000 1.019 244 E CA -0.500 55.938 56.400 0.063 0.000 0.806 244 E CB 2.008 31.741 29.700 0.056 0.000 1.246 244 E HN 0.175 nan 8.360 nan 0.000 0.443 245 G N 1.121 109.956 108.800 0.058 0.000 2.718 245 G HA2 0.602 4.562 3.960 -0.001 0.000 0.295 245 G HA3 0.602 4.562 3.960 -0.001 0.000 0.295 245 G C -1.570 173.352 174.900 0.037 0.000 1.421 245 G CA -0.815 44.319 45.100 0.056 0.000 0.902 245 G HN 0.359 nan 8.290 nan 0.000 0.501 246 L N 0.572 121.816 121.223 0.035 0.000 2.422 246 L HA 0.736 5.076 4.340 -0.001 0.000 0.264 246 L C -0.327 176.548 176.870 0.008 0.000 0.984 246 L CA -1.013 53.840 54.840 0.021 0.000 0.819 246 L CB 2.499 44.578 42.059 0.034 0.000 1.330 246 L HN 0.793 nan 8.230 nan 0.000 0.410 247 M N 0.333 119.933 119.600 0.000 0.000 2.644 247 M HA 0.799 5.279 4.480 -0.001 0.000 0.304 247 M C -0.814 175.489 176.300 0.005 0.000 1.215 247 M CA -0.278 55.021 55.300 -0.002 0.000 0.871 247 M CB 2.089 34.684 32.600 -0.008 0.000 1.740 247 M HN 0.228 nan 8.290 nan 0.000 0.464 248 T N 0.444 115.011 114.554 0.022 0.000 2.876 248 T HA 0.669 5.018 4.350 -0.001 0.000 0.289 248 T C -1.131 173.611 174.700 0.070 0.000 1.014 248 T CA -0.642 61.490 62.100 0.054 0.000 0.986 248 T CB 1.796 70.743 68.868 0.132 0.000 1.021 248 T HN 0.847 nan 8.240 nan 0.000 0.458 249 T N 2.023 116.639 114.554 0.102 0.000 2.779 249 T HA 0.522 4.872 4.350 -0.001 0.000 0.280 249 T C -0.578 174.242 174.700 0.199 0.000 0.987 249 T CA -0.527 61.669 62.100 0.161 0.000 0.966 249 T CB 0.413 69.444 68.868 0.272 0.000 0.933 249 T HN 0.325 nan 8.240 nan 0.000 0.442 250 V N 7.559 127.560 119.914 0.145 0.000 2.353 250 V HA 0.348 4.468 4.120 -0.001 0.000 0.264 250 V C 0.184 176.350 176.094 0.120 0.000 1.049 250 V CA -0.603 61.787 62.300 0.151 0.000 0.896 250 V CB 0.200 32.054 31.823 0.052 0.000 1.025 250 V HN 0.816 nan 8.190 nan 0.000 0.475 251 H N 3.118 122.216 119.070 0.047 0.000 2.538 251 H HA 0.453 5.008 4.556 -0.001 0.000 0.353 251 H C -0.113 175.204 175.328 -0.019 0.000 1.109 251 H CA -0.443 55.602 56.048 -0.006 0.000 1.192 251 H CB 2.215 32.001 29.762 0.039 0.000 1.555 251 H HN 0.577 nan 8.280 nan 0.000 0.518 252 S N 3.268 118.954 115.700 -0.023 0.000 2.573 252 S HA 0.033 4.502 4.470 -0.001 0.000 0.277 252 S C -0.359 174.312 174.600 0.118 0.000 1.346 252 S CA -0.333 57.821 58.200 -0.076 0.000 1.034 252 S CB -0.066 62.986 63.200 -0.247 0.000 0.879 252 S HN 0.464 nan 8.310 nan 0.000 0.528 253 Y N 0.485 120.879 120.300 0.157 0.000 2.426 253 Y HA 0.516 5.066 4.550 -0.001 0.000 0.344 253 Y C 0.783 176.759 175.900 0.127 0.000 1.256 253 Y CA -0.895 57.278 58.100 0.123 0.000 1.451 253 Y CB -0.470 38.031 38.460 0.067 0.000 1.342 253 Y HN 0.614 nan 8.280 nan 0.000 0.600 254 T N -2.209 112.550 114.554 0.341 0.000 2.858 254 T HA 0.681 5.030 4.350 -0.001 0.000 0.285 254 T C 0.895 175.704 174.700 0.182 0.000 1.052 254 T CA -0.622 61.622 62.100 0.239 0.000 1.009 254 T CB 1.281 70.245 68.868 0.161 0.000 1.241 254 T HN 0.927 nan 8.240 nan 0.000 0.542 255 A N 0.503 123.404 122.820 0.136 0.000 2.070 255 A HA 0.034 4.354 4.320 -0.001 0.000 0.220 255 A C 2.319 179.937 177.584 0.057 0.000 1.159 255 A CA 2.052 54.147 52.037 0.095 0.000 0.656 255 A CB -1.676 17.376 19.000 0.087 0.000 0.800 255 A HN 1.127 nan 8.150 nan 0.000 0.453 256 T N -2.325 112.259 114.554 0.050 0.000 3.035 256 T HA -0.000 4.349 4.350 -0.001 0.000 0.268 256 T C 0.983 175.690 174.700 0.011 0.000 1.109 256 T CA 0.671 62.786 62.100 0.025 0.000 1.119 256 T CB -0.224 68.654 68.868 0.017 0.000 0.900 256 T HN 0.601 nan 8.240 nan 0.000 0.503 257 Q N 0.611 120.419 119.800 0.013 0.000 2.237 257 Q HA 0.439 4.779 4.340 -0.001 0.000 0.219 257 Q C -0.367 175.593 176.000 -0.066 0.000 0.999 257 Q CA -0.683 55.104 55.803 -0.027 0.000 0.959 257 Q CB 0.678 29.402 28.738 -0.023 0.000 1.173 257 Q HN 0.142 nan 8.270 nan 0.000 0.527 258 K N 0.625 120.955 120.400 -0.116 0.000 2.259 258 K HA 0.202 4.522 4.320 -0.001 0.000 0.252 258 K C 0.723 177.200 176.600 -0.204 0.000 0.936 258 K CA -0.231 55.987 56.287 -0.116 0.000 0.810 258 K CB 1.732 34.184 32.500 -0.081 0.000 1.143 258 K HN 0.792 nan 8.250 nan 0.000 0.427 259 T N -2.192 112.291 114.554 -0.119 0.000 2.821 259 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 259 T C 1.216 175.881 174.700 -0.058 0.000 1.046 259 T CA 0.928 62.991 62.100 -0.063 0.000 1.139 259 T CB -0.329 68.583 68.868 0.073 0.000 0.871 259 T HN 0.442 nan 8.240 nan 0.000 0.454 260 V N -1.977 117.905 119.914 -0.053 0.000 3.130 260 V HA 0.587 4.706 4.120 -0.001 0.000 0.310 260 V C -1.585 174.478 176.094 -0.052 0.000 1.158 260 V CA -1.603 60.673 62.300 -0.040 0.000 1.029 260 V CB 1.772 33.584 31.823 -0.018 0.000 1.057 260 V HN -0.053 nan 8.190 nan 0.000 0.436 261 D N 2.077 122.450 120.400 -0.045 0.000 2.502 261 D HA 0.508 5.147 4.640 -0.001 0.000 0.249 261 D C 0.417 176.686 176.300 -0.052 0.000 1.188 261 D CA 1.749 55.720 54.000 -0.048 0.000 0.890 261 D CB 0.817 41.591 40.800 -0.043 0.000 1.140 261 D HN 1.159 nan 8.370 nan 0.000 0.505 262 G N 1.881 110.648 108.800 -0.056 0.000 2.788 262 G HA2 0.598 4.558 3.960 -0.001 0.000 0.293 262 G HA3 0.598 4.558 3.960 -0.001 0.000 0.293 262 G C -2.948 171.914 174.900 -0.063 0.000 1.392 262 G CA -1.107 43.958 45.100 -0.057 0.000 0.810 262 G HN 0.177 nan 8.290 nan 0.000 0.508 263 P HA 0.416 nan 4.420 nan 0.000 0.281 263 P C -0.574 176.710 177.300 -0.027 0.000 1.252 263 P CA -0.134 62.927 63.100 -0.064 0.000 0.778 263 P CB 1.684 33.350 31.700 -0.057 0.000 0.895 264 S N 2.293 117.989 115.700 -0.006 0.000 2.440 264 S HA 0.163 4.633 4.470 -0.001 0.000 0.142 264 S C 1.110 175.803 174.600 0.155 0.000 1.578 264 S CA -0.715 57.519 58.200 0.057 0.000 1.260 264 S CB -0.217 63.021 63.200 0.062 0.000 1.407 264 S HN 0.421 nan 8.310 nan 0.000 0.392 265 R N 1.706 122.285 120.500 0.133 0.000 2.159 265 R HA 0.057 4.397 4.340 -0.001 0.000 0.237 265 R C 1.422 177.902 176.300 0.301 0.000 1.131 265 R CA 1.284 57.534 56.100 0.250 0.000 0.982 265 R CB -0.258 30.129 30.300 0.145 0.000 0.868 265 R HN 0.311 nan 8.270 nan 0.000 0.453 266 K N 0.117 120.616 120.400 0.164 0.000 2.361 266 K HA 0.188 4.508 4.320 -0.001 0.000 0.196 266 K C -0.082 176.546 176.600 0.047 0.000 1.039 266 K CA 0.662 56.997 56.287 0.080 0.000 1.001 266 K CB 0.808 33.332 32.500 0.041 0.000 0.795 266 K HN 0.283 nan 8.250 nan 0.000 0.495 267 A N -0.005 122.885 122.820 0.117 0.000 2.741 267 A HA 0.150 4.469 4.320 -0.001 0.000 0.298 267 A C -0.543 177.163 177.584 0.205 0.000 1.153 267 A CA -0.730 51.351 52.037 0.074 0.000 0.816 267 A CB -0.230 18.786 19.000 0.027 0.000 1.396 267 A HN 0.172 nan 8.150 nan 0.000 0.407 268 W N 1.384 122.672 121.300 -0.021 0.000 2.363 268 W HA -0.085 4.574 4.660 -0.001 0.000 0.296 268 W C 1.979 178.487 176.519 -0.019 0.000 1.212 268 W CA 1.240 58.574 57.345 -0.018 0.000 1.260 268 W CB -0.302 29.149 29.460 -0.014 0.000 1.131 268 W HN 0.738 nan 8.180 nan 0.000 0.530 269 R N -0.216 120.408 120.500 0.205 0.000 2.148 269 R HA -0.098 4.242 4.340 -0.001 0.000 0.223 269 R C 1.339 177.682 176.300 0.071 0.000 1.088 269 R CA 1.263 57.433 56.100 0.117 0.000 0.985 269 R CB -0.538 29.807 30.300 0.075 0.000 0.880 269 R HN 0.031 nan 8.270 nan 0.000 0.451 270 D N 0.083 120.521 120.400 0.064 0.000 2.310 270 D HA -0.066 4.573 4.640 -0.001 0.000 0.212 270 D C 1.728 178.038 176.300 0.017 0.000 0.965 270 D CA 0.975 54.993 54.000 0.031 0.000 0.879 270 D CB -0.194 40.620 40.800 0.024 0.000 0.921 270 D HN 0.385 nan 8.370 nan 0.000 0.510 271 G N -0.030 108.788 108.800 0.029 0.000 2.623 271 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.214 271 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.214 271 G C 0.914 175.798 174.900 -0.027 0.000 1.138 271 G CA -0.170 44.926 45.100 -0.005 0.000 0.794 271 G HN 0.058 nan 8.290 nan 0.000 0.535 272 R N 0.864 121.356 120.500 -0.013 0.000 2.594 272 R HA 0.232 4.571 4.340 -0.001 0.000 0.272 272 R C 0.840 177.104 176.300 -0.059 0.000 1.074 272 R CA -0.413 55.672 56.100 -0.024 0.000 1.105 272 R CB -0.086 30.216 30.300 0.004 0.000 1.008 272 R HN 0.086 nan 8.270 nan 0.000 0.472 273 G N 0.782 109.539 108.800 -0.070 0.000 2.150 273 G HA2 0.109 4.069 3.960 -0.001 0.000 0.250 273 G HA3 0.109 4.069 3.960 -0.001 0.000 0.250 273 G C 1.000 175.787 174.900 -0.189 0.000 1.179 273 G CA 0.322 45.345 45.100 -0.128 0.000 0.934 273 G HN 0.693 nan 8.290 nan 0.000 0.453 274 A N 2.857 125.432 122.820 -0.408 0.000 1.968 274 A HA -0.030 4.290 4.320 -0.001 0.000 0.217 274 A C 1.857 179.231 177.584 -0.350 0.000 1.169 274 A CA 1.293 53.069 52.037 -0.434 0.000 0.638 274 A CB -0.265 18.297 19.000 -0.731 0.000 0.812 274 A HN 0.784 nan 8.150 nan 0.000 0.446 275 H N -0.872 118.127 119.070 -0.118 0.000 2.551 275 H HA 0.123 4.678 4.556 -0.001 0.000 0.266 275 H C 1.350 176.691 175.328 0.021 0.000 0.964 275 H CA 1.004 57.029 56.048 -0.038 0.000 1.180 275 H CB 0.062 29.768 29.762 -0.094 0.000 1.408 275 H HN 0.663 nan 8.280 nan 0.000 0.563 276 Q N 0.048 119.886 119.800 0.062 0.000 2.378 276 Q HA 0.110 4.449 4.340 -0.001 0.000 0.216 276 Q C 0.064 176.092 176.000 0.047 0.000 0.892 276 Q CA 0.087 55.921 55.803 0.053 0.000 0.931 276 Q CB 0.940 29.694 28.738 0.027 0.000 1.086 276 Q HN 0.248 nan 8.270 nan 0.000 0.528 277 N N 0.245 118.973 118.700 0.046 0.000 2.240 277 N HA 0.383 5.123 4.740 -0.001 0.000 0.302 277 N C -1.126 174.431 175.510 0.078 0.000 1.106 277 N CA -0.470 52.611 53.050 0.052 0.000 0.778 277 N CB 2.038 40.549 38.487 0.039 0.000 1.431 277 N HN -0.025 nan 8.380 nan 0.000 0.479 278 I N 2.132 122.748 120.570 0.077 0.000 2.352 278 I HA 0.314 4.484 4.170 -0.001 0.000 0.290 278 I C 0.038 176.249 176.117 0.157 0.000 1.036 278 I CA -0.114 61.251 61.300 0.108 0.000 1.336 278 I CB 0.558 38.583 38.000 0.041 0.000 1.407 278 I HN 0.243 nan 8.210 nan 0.000 0.497 279 I N 8.704 129.392 120.570 0.197 0.000 2.420 279 I HA 0.318 4.488 4.170 -0.001 0.000 0.282 279 I C -2.401 173.809 176.117 0.156 0.000 1.019 279 I CA -2.091 59.302 61.300 0.155 0.000 1.130 279 I CB 1.604 39.658 38.000 0.091 0.000 1.262 279 I HN 0.233 nan 8.210 nan 0.000 0.454 280 P HA 0.262 nan 4.420 nan 0.000 0.268 280 P C -0.631 176.593 177.300 -0.127 0.000 1.204 280 P CA 0.040 63.054 63.100 -0.143 0.000 0.768 280 P CB 1.010 32.639 31.700 -0.119 0.000 0.842 281 A N 2.068 124.768 122.820 -0.201 0.000 2.581 281 A HA 0.654 4.973 4.320 -0.001 0.000 0.290 281 A C -0.551 176.939 177.584 -0.156 0.000 1.119 281 A CA -0.475 51.480 52.037 -0.136 0.000 0.670 281 A CB 0.682 19.620 19.000 -0.104 0.000 1.280 281 A HN 0.344 nan 8.150 nan 0.000 0.425 282 S N -0.158 115.472 115.700 -0.118 0.000 2.603 282 S HA 0.612 5.081 4.470 -0.001 0.000 0.268 282 S C 0.144 174.680 174.600 -0.107 0.000 1.317 282 S CA 0.116 58.252 58.200 -0.105 0.000 1.012 282 S CB 1.145 64.296 63.200 -0.081 0.000 0.926 282 S HN 0.974 nan 8.310 nan 0.000 0.539 283 T N -0.045 114.460 114.554 -0.082 0.000 2.861 283 T HA 0.509 4.858 4.350 -0.001 0.000 0.287 283 T C 1.291 175.968 174.700 -0.039 0.000 1.003 283 T CA -0.298 61.767 62.100 -0.058 0.000 0.977 283 T CB 1.000 69.855 68.868 -0.022 0.000 0.996 283 T HN 0.591 nan 8.240 nan 0.000 0.448 284 G N 2.314 111.097 108.800 -0.028 0.000 2.479 284 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.220 284 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.220 284 G C 1.600 176.493 174.900 -0.011 0.000 1.115 284 G CA 0.928 46.018 45.100 -0.017 0.000 0.757 284 G HN 0.978 nan 8.290 nan 0.000 0.560 285 A N 0.761 123.576 122.820 -0.008 0.000 2.067 285 A HA 0.408 4.728 4.320 -0.001 0.000 0.219 285 A C 2.709 180.280 177.584 -0.022 0.000 1.158 285 A CA 1.749 53.778 52.037 -0.014 0.000 0.661 285 A CB -0.428 18.561 19.000 -0.019 0.000 0.801 285 A HN 0.642 nan 8.150 nan 0.000 0.452 286 A N 0.004 122.809 122.820 -0.026 0.000 1.877 286 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 286 A C 2.128 179.695 177.584 -0.029 0.000 1.186 286 A CA 1.901 53.920 52.037 -0.030 0.000 0.620 286 A CB -0.302 18.675 19.000 -0.037 0.000 0.822 286 A HN 0.498 nan 8.150 nan 0.000 0.443 287 K N -0.924 119.460 120.400 -0.027 0.000 2.166 287 K HA 0.236 4.556 4.320 -0.001 0.000 0.201 287 K C 2.201 178.786 176.600 -0.026 0.000 1.052 287 K CA 0.756 57.028 56.287 -0.026 0.000 0.969 287 K CB -0.124 32.361 32.500 -0.024 0.000 0.761 287 K HN 0.381 nan 8.250 nan 0.000 0.459 288 A N 0.776 123.584 122.820 -0.022 0.000 1.968 288 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 288 A C 2.170 179.738 177.584 -0.027 0.000 1.169 288 A CA 0.980 53.004 52.037 -0.022 0.000 0.638 288 A CB -0.553 18.443 19.000 -0.007 0.000 0.812 288 A HN 0.140 nan 8.150 nan 0.000 0.446 289 V N 0.879 120.777 119.914 -0.026 0.000 2.407 289 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 289 V C 2.653 178.726 176.094 -0.036 0.000 1.055 289 V CA 2.838 65.121 62.300 -0.029 0.000 1.049 289 V CB -0.665 31.140 31.823 -0.031 0.000 0.662 289 V HN 0.799 nan 8.190 nan 0.000 0.455 290 T N -3.687 110.844 114.554 -0.039 0.000 3.148 290 T HA 0.032 4.382 4.350 -0.001 0.000 0.253 290 T C 1.669 176.345 174.700 -0.040 0.000 1.134 290 T CA 0.245 62.319 62.100 -0.043 0.000 1.051 290 T CB -0.114 68.729 68.868 -0.042 0.000 0.959 290 T HN 0.378 nan 8.240 nan 0.000 0.525 291 K N 1.360 121.734 120.400 -0.043 0.000 2.098 291 K HA 0.089 4.409 4.320 -0.001 0.000 0.203 291 K C 2.479 179.041 176.600 -0.064 0.000 1.051 291 K CA 1.306 57.560 56.287 -0.054 0.000 0.957 291 K CB -0.414 32.047 32.500 -0.064 0.000 0.738 291 K HN 0.499 nan 8.250 nan 0.000 0.447 292 V N -0.880 118.999 119.914 -0.058 0.000 2.951 292 V HA 0.126 4.246 4.120 -0.001 0.000 0.255 292 V C 1.154 177.237 176.094 -0.018 0.000 1.088 292 V CA 0.786 63.057 62.300 -0.048 0.000 1.109 292 V CB -0.335 31.468 31.823 -0.034 0.000 0.724 292 V HN 0.062 nan 8.190 nan 0.000 0.471 293 I N 1.146 121.702 120.570 -0.023 0.000 2.668 293 I HA 0.346 4.516 4.170 -0.001 0.000 0.276 293 I C -1.993 174.105 176.117 -0.031 0.000 1.139 293 I CA -1.713 59.577 61.300 -0.017 0.000 1.133 293 I CB 1.637 39.622 38.000 -0.025 0.000 1.327 293 I HN 0.041 nan 8.210 nan 0.000 0.520 294 P HA -0.154 nan 4.420 nan 0.000 0.218 294 P C 1.211 178.497 177.300 -0.022 0.000 1.148 294 P CA 1.261 64.350 63.100 -0.019 0.000 0.822 294 P CB 0.250 31.946 31.700 -0.007 0.000 0.784 295 E N -0.647 119.546 120.200 -0.012 0.000 2.331 295 E HA -0.115 4.234 4.350 -0.001 0.000 0.199 295 E C 1.422 177.960 176.600 -0.103 0.000 1.008 295 E CA 0.690 57.085 56.400 -0.009 0.000 0.843 295 E CB -0.389 29.359 29.700 0.080 0.000 0.761 295 E HN 0.349 nan 8.360 nan 0.000 0.507 296 L N 0.529 121.664 121.223 -0.147 0.000 2.607 296 L HA 0.091 4.430 4.340 -0.001 0.000 0.228 296 L C 1.008 177.823 176.870 -0.092 0.000 1.123 296 L CA -0.149 54.583 54.840 -0.180 0.000 0.890 296 L CB 0.039 41.978 42.059 -0.200 0.000 1.103 296 L HN -0.099 nan 8.230 nan 0.000 0.468 297 K N 1.019 121.383 120.400 -0.060 0.000 2.511 297 K HA 0.064 4.384 4.320 -0.001 0.000 0.280 297 K C 1.207 177.788 176.600 -0.032 0.000 1.008 297 K CA 1.017 57.281 56.287 -0.039 0.000 1.050 297 K CB 0.351 32.835 32.500 -0.027 0.000 0.889 297 K HN 0.251 nan 8.250 nan 0.000 0.484 298 G N 3.651 112.434 108.800 -0.027 0.000 2.212 298 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.266 298 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.266 298 G C 0.607 175.496 174.900 -0.018 0.000 0.978 298 G CA 0.791 45.879 45.100 -0.019 0.000 0.632 298 G HN 0.729 nan 8.290 nan 0.000 0.537 299 K N -1.247 119.136 120.400 -0.029 0.000 2.355 299 K HA 0.549 4.868 4.320 -0.001 0.000 0.198 299 K C -0.063 176.525 176.600 -0.021 0.000 1.039 299 K CA 0.043 56.315 56.287 -0.024 0.000 1.075 299 K CB 0.900 33.372 32.500 -0.047 0.000 0.870 299 K HN 0.308 nan 8.250 nan 0.000 0.540 300 L N 0.034 121.240 121.223 -0.028 0.000 2.526 300 L HA 0.404 4.743 4.340 -0.001 0.000 0.263 300 L C -1.029 175.827 176.870 -0.022 0.000 0.943 300 L CA -0.010 54.817 54.840 -0.022 0.000 0.859 300 L CB 2.270 44.308 42.059 -0.035 0.000 1.313 300 L HN -0.086 nan 8.230 nan 0.000 0.406 301 T N 2.019 116.563 114.554 -0.016 0.000 2.645 301 T HA 0.965 5.315 4.350 -0.001 0.000 0.300 301 T C -0.782 173.906 174.700 -0.020 0.000 1.210 301 T CA -0.033 62.054 62.100 -0.021 0.000 1.034 301 T CB 1.518 70.372 68.868 -0.023 0.000 1.537 301 T HN 1.185 nan 8.240 nan 0.000 0.492 302 G N 0.374 109.157 108.800 -0.029 0.000 2.341 302 G HA2 0.559 4.519 3.960 -0.001 0.000 0.299 302 G HA3 0.559 4.519 3.960 -0.001 0.000 0.299 302 G C -1.718 173.146 174.900 -0.059 0.000 1.274 302 G CA -0.096 44.983 45.100 -0.034 0.000 0.853 302 G HN 1.067 nan 8.290 nan 0.000 0.493 303 M N -1.516 118.037 119.600 -0.079 0.000 2.924 303 M HA 0.957 5.437 4.480 -0.001 0.000 0.271 303 M C -0.565 175.644 176.300 -0.153 0.000 1.280 303 M CA -0.845 54.370 55.300 -0.140 0.000 0.813 303 M CB 1.296 33.771 32.600 -0.208 0.000 1.658 303 M HN 1.925 nan 8.290 nan 0.000 0.467 304 A N 0.182 122.865 122.820 -0.228 0.000 2.413 304 A HA 0.929 5.249 4.320 -0.001 0.000 0.307 304 A C -1.873 175.504 177.584 -0.346 0.000 1.087 304 A CA -0.551 51.389 52.037 -0.162 0.000 0.750 304 A CB 1.061 19.997 19.000 -0.107 0.000 1.296 304 A HN 0.683 nan 8.150 nan 0.000 0.423 305 F N 1.655 121.624 119.950 0.031 0.000 2.477 305 F HA 0.475 5.001 4.527 -0.001 0.000 0.335 305 F C 0.581 176.414 175.800 0.055 0.000 1.130 305 F CA -0.574 57.444 58.000 0.031 0.000 0.948 305 F CB 1.717 40.734 39.000 0.028 0.000 1.154 305 F HN 0.402 nan 8.300 nan 0.000 0.439 306 R N 2.947 123.565 120.500 0.197 0.000 2.340 306 R HA 0.592 4.931 4.340 -0.001 0.000 0.300 306 R C -0.376 176.042 176.300 0.196 0.000 1.069 306 R CA -0.371 55.834 56.100 0.176 0.000 0.984 306 R CB 1.175 31.544 30.300 0.115 0.000 1.003 306 R HN 0.567 nan 8.270 nan 0.000 0.459 307 V N 0.278 120.306 119.914 0.190 0.000 3.155 307 V HA 0.603 4.723 4.120 -0.001 0.000 0.313 307 V C -2.469 173.757 176.094 0.220 0.000 1.162 307 V CA -2.606 59.795 62.300 0.167 0.000 1.048 307 V CB 2.547 34.437 31.823 0.112 0.000 1.092 307 V HN 0.429 nan 8.190 nan 0.000 0.447 308 P HA 0.247 nan 4.420 nan 0.000 0.225 308 P C -0.306 177.136 177.300 0.236 0.000 1.768 308 P CA 0.332 63.658 63.100 0.376 0.000 0.943 308 P CB -0.695 31.173 31.700 0.280 0.000 1.936 309 T N -3.174 111.350 114.554 -0.051 0.000 2.887 309 T HA 0.470 4.819 4.350 -0.001 0.000 0.288 309 T C -2.304 171.905 174.700 -0.819 0.000 1.021 309 T CA -2.480 59.472 62.100 -0.246 0.000 1.000 309 T CB 2.433 71.226 68.868 -0.126 0.000 1.034 309 T HN -0.157 nan 8.240 nan 0.000 0.467 310 P HA 0.273 nan 4.420 nan 0.000 0.245 310 P C -0.364 176.747 177.300 -0.315 0.000 1.203 310 P CA 0.624 63.370 63.100 -0.590 0.000 0.792 310 P CB 0.209 31.843 31.700 -0.111 0.000 0.997 311 D N -1.814 118.439 120.400 -0.245 0.000 2.683 311 D HA 0.364 5.003 4.640 -0.001 0.000 0.246 311 D C -1.577 174.647 176.300 -0.126 0.000 1.238 311 D CA -0.281 53.633 54.000 -0.143 0.000 0.759 311 D CB 1.425 42.185 40.800 -0.066 0.000 1.349 311 D HN -0.254 nan 8.370 nan 0.000 0.426 312 V N 0.457 120.294 119.914 -0.129 0.000 3.337 312 V HA 0.104 4.224 4.120 -0.001 0.000 0.480 312 V C -0.529 175.421 176.094 -0.239 0.000 0.682 312 V CA 0.099 62.328 62.300 -0.118 0.000 2.024 312 V CB -0.874 30.972 31.823 0.037 0.000 2.475 312 V HN 0.672 nan 8.190 nan 0.000 0.501 313 S N 1.741 117.153 115.700 -0.480 0.000 2.661 313 S HA 0.920 5.389 4.470 -0.001 0.000 0.285 313 S C -0.755 173.574 174.600 -0.452 0.000 1.138 313 S CA -0.278 57.548 58.200 -0.622 0.000 0.855 313 S CB 2.537 65.006 63.200 -1.218 0.000 1.136 313 S HN 1.748 nan 8.310 nan 0.000 0.484 314 V N 1.599 121.368 119.914 -0.243 0.000 2.733 314 V HA 0.589 4.709 4.120 -0.001 0.000 0.306 314 V C -1.287 174.773 176.094 -0.057 0.000 1.084 314 V CA -0.447 61.684 62.300 -0.283 0.000 0.905 314 V CB 1.782 33.006 31.823 -0.998 0.000 1.010 314 V HN 0.700 nan 8.190 nan 0.000 0.424 315 V N 5.403 125.312 119.914 -0.007 0.000 2.509 315 V HA 0.478 4.598 4.120 -0.001 0.000 0.284 315 V C -0.365 175.655 176.094 -0.122 0.000 1.047 315 V CA -0.168 62.117 62.300 -0.024 0.000 0.952 315 V CB 1.754 33.552 31.823 -0.043 0.000 0.988 315 V HN 0.958 nan 8.190 nan 0.000 0.469 316 D N 4.739 125.092 120.400 -0.078 0.000 2.454 316 D HA 0.317 4.957 4.640 -0.001 0.000 0.247 316 D C -1.131 175.140 176.300 -0.048 0.000 1.129 316 D CA -0.440 53.508 54.000 -0.086 0.000 0.877 316 D CB 1.454 42.210 40.800 -0.073 0.000 1.082 316 D HN 0.309 nan 8.370 nan 0.000 0.537 317 L N 3.596 124.791 121.223 -0.047 0.000 2.280 317 L HA 0.551 4.891 4.340 -0.001 0.000 0.287 317 L C -0.750 176.088 176.870 -0.054 0.000 1.023 317 L CA -0.102 54.721 54.840 -0.029 0.000 0.819 317 L CB 1.603 43.660 42.059 -0.002 0.000 1.212 317 L HN 0.248 nan 8.230 nan 0.000 0.420 318 T N 4.684 119.197 114.554 -0.070 0.000 2.770 318 T HA 0.484 4.834 4.350 -0.001 0.000 0.297 318 T C -0.650 173.994 174.700 -0.092 0.000 0.997 318 T CA -0.219 61.786 62.100 -0.158 0.000 0.949 318 T CB 0.256 69.028 68.868 -0.160 0.000 0.941 318 T HN 0.646 nan 8.240 nan 0.000 0.457 319 C N 3.072 122.303 119.300 -0.115 0.000 2.563 319 C HA 0.626 5.086 4.460 -0.001 0.000 0.314 319 C C 0.353 175.435 174.990 0.155 0.000 1.199 319 C CA -1.109 57.931 59.018 0.036 0.000 1.564 319 C CB 1.599 29.364 27.740 0.041 0.000 2.173 319 C HN 0.883 nan 8.230 nan 0.000 0.485 320 R N 2.626 123.297 120.500 0.285 0.000 2.265 320 R HA 0.738 5.078 4.340 -0.001 0.000 0.319 320 R C -1.383 175.021 176.300 0.174 0.000 1.006 320 R CA -0.311 55.977 56.100 0.312 0.000 0.880 320 R CB 0.483 30.924 30.300 0.235 0.000 1.077 320 R HN 0.735 nan 8.270 nan 0.000 0.454 321 L N 3.571 124.882 121.223 0.145 0.000 2.334 321 L HA 0.484 4.824 4.340 -0.001 0.000 0.273 321 L C 0.908 177.848 176.870 0.116 0.000 1.013 321 L CA -0.650 54.265 54.840 0.125 0.000 0.816 321 L CB 1.937 44.038 42.059 0.070 0.000 1.278 321 L HN 0.816 nan 8.230 nan 0.000 0.431 322 A N 1.988 124.886 122.820 0.130 0.000 1.855 322 A HA 0.026 4.345 4.320 -0.001 0.000 0.213 322 A C 0.883 178.527 177.584 0.101 0.000 1.195 322 A CA 0.783 52.880 52.037 0.101 0.000 0.610 322 A CB -0.163 18.892 19.000 0.091 0.000 0.837 322 A HN 0.780 nan 8.150 nan 0.000 0.444 323 Q N 0.206 120.092 119.800 0.142 0.000 2.260 323 Q HA 0.351 4.690 4.340 -0.001 0.000 0.242 323 Q C -2.499 173.606 176.000 0.175 0.000 0.932 323 Q CA -2.360 53.536 55.803 0.156 0.000 0.891 323 Q CB 0.266 29.113 28.738 0.182 0.000 1.222 323 Q HN 0.164 nan 8.270 nan 0.000 0.453 324 P HA -0.058 nan 4.420 nan 0.000 0.262 324 P C -1.210 176.154 177.300 0.106 0.000 1.182 324 P CA 0.475 63.631 63.100 0.095 0.000 0.761 324 P CB 0.431 32.182 31.700 0.085 0.000 0.795 325 A N 5.354 128.119 122.820 -0.093 0.000 3.258 325 A HA 0.418 4.737 4.320 -0.001 0.000 0.318 325 A C -2.377 175.070 177.584 -0.227 0.000 0.990 325 A CA -1.388 50.378 52.037 -0.453 0.000 0.885 325 A CB 0.057 18.361 19.000 -1.160 0.000 1.090 325 A HN 0.313 nan 8.150 nan 0.000 0.479 326 P HA -0.090 nan 4.420 nan 0.000 0.268 326 P C 0.288 177.618 177.300 0.050 0.000 1.208 326 P CA 0.263 63.382 63.100 0.032 0.000 0.777 326 P CB 0.655 32.393 31.700 0.064 0.000 0.875 327 Y N 2.183 122.478 120.300 -0.010 0.000 2.274 327 Y HA -0.245 4.305 4.550 -0.001 0.000 0.290 327 Y C 2.646 178.587 175.900 0.068 0.000 1.145 327 Y CA 2.453 60.566 58.100 0.021 0.000 1.203 327 Y CB -0.542 37.942 38.460 0.039 0.000 0.984 327 Y HN 0.433 nan 8.280 nan 0.000 0.533 328 S N -0.185 115.601 115.700 0.144 0.000 2.370 328 S HA -0.279 4.190 4.470 -0.001 0.000 0.226 328 S C 2.239 176.859 174.600 0.034 0.000 1.033 328 S CA 1.145 59.398 58.200 0.089 0.000 1.011 328 S CB -1.082 62.174 63.200 0.093 0.000 0.852 328 S HN 0.454 nan 8.310 nan 0.000 0.457 329 A N 1.737 124.593 122.820 0.060 0.000 1.930 329 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 329 A C 2.222 179.915 177.584 0.181 0.000 1.175 329 A CA 1.179 53.296 52.037 0.133 0.000 0.627 329 A CB -0.752 18.400 19.000 0.253 0.000 0.815 329 A HN 0.576 nan 8.150 nan 0.000 0.443 330 I N -0.329 120.253 120.570 0.020 0.000 2.179 330 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 330 I C 2.455 178.445 176.117 -0.212 0.000 1.088 330 I CA 1.682 62.925 61.300 -0.095 0.000 1.357 330 I CB -0.311 37.450 38.000 -0.398 0.000 1.051 330 I HN 0.297 nan 8.210 nan 0.000 0.409 331 K N 0.621 120.879 120.400 -0.236 0.000 2.063 331 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 331 K C 2.012 178.481 176.600 -0.219 0.000 1.048 331 K CA 1.549 57.761 56.287 -0.124 0.000 0.928 331 K CB -0.191 32.358 32.500 0.082 0.000 0.713 331 K HN 0.378 nan 8.250 nan 0.000 0.442 332 E N 0.461 120.576 120.200 -0.141 0.000 2.077 332 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 332 E C 2.060 178.556 176.600 -0.173 0.000 0.989 332 E CA 1.092 57.402 56.400 -0.150 0.000 0.800 332 E CB -0.096 29.559 29.700 -0.073 0.000 0.746 332 E HN 0.344 nan 8.360 nan 0.000 0.452 333 A N 0.768 123.506 122.820 -0.136 0.000 1.898 333 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 333 A C 2.484 179.955 177.584 -0.188 0.000 1.181 333 A CA 1.143 53.090 52.037 -0.150 0.000 0.620 333 A CB -0.584 18.351 19.000 -0.108 0.000 0.819 333 A HN 0.113 nan 8.150 nan 0.000 0.442 334 V N 0.186 119.941 119.914 -0.265 0.000 2.307 334 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 334 V C 2.447 178.394 176.094 -0.244 0.000 1.045 334 V CA 2.271 64.393 62.300 -0.297 0.000 1.024 334 V CB -0.721 30.762 31.823 -0.568 0.000 0.651 334 V HN 0.514 nan 8.190 nan 0.000 0.449 335 K N 0.182 120.339 120.400 -0.404 0.000 2.044 335 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 335 K C 2.323 178.794 176.600 -0.215 0.000 1.049 335 K CA 1.715 57.749 56.287 -0.421 0.000 0.927 335 K CB -0.495 31.664 32.500 -0.568 0.000 0.713 335 K HN 0.480 nan 8.250 nan 0.000 0.443 336 A N 1.270 123.979 122.820 -0.184 0.000 1.908 336 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 336 A C 2.330 179.860 177.584 -0.090 0.000 1.181 336 A CA 2.033 53.997 52.037 -0.122 0.000 0.627 336 A CB -0.656 18.274 19.000 -0.116 0.000 0.818 336 A HN 0.392 nan 8.150 nan 0.000 0.445 337 A N -0.279 122.485 122.820 -0.094 0.000 1.898 337 A HA 0.211 4.530 4.320 -0.001 0.000 0.216 337 A C 2.503 180.070 177.584 -0.028 0.000 1.181 337 A CA 1.963 53.965 52.037 -0.058 0.000 0.620 337 A CB -1.002 17.963 19.000 -0.059 0.000 0.819 337 A HN 1.070 nan 8.150 nan 0.000 0.442 338 A N -0.284 122.519 122.820 -0.028 0.000 1.933 338 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 338 A C 2.067 179.663 177.584 0.020 0.000 1.175 338 A CA 1.751 53.798 52.037 0.017 0.000 0.628 338 A CB -0.343 18.683 19.000 0.042 0.000 0.814 338 A HN 0.534 nan 8.150 nan 0.000 0.444 339 K N -1.018 119.375 120.400 -0.012 0.000 2.365 339 K HA 0.110 4.429 4.320 -0.001 0.000 0.197 339 K C 1.475 178.075 176.600 -0.001 0.000 1.042 339 K CA 0.523 56.808 56.287 -0.004 0.000 0.987 339 K CB 0.144 32.628 32.500 -0.027 0.000 0.779 339 K HN 0.458 nan 8.250 nan 0.000 0.484 340 G N 1.240 110.034 108.800 -0.010 0.000 3.110 340 G HA2 0.038 3.997 3.960 -0.001 0.000 0.207 340 G HA3 0.038 3.997 3.960 -0.001 0.000 0.207 340 G C -1.754 173.146 174.900 -0.002 0.000 1.841 340 G CA -0.370 44.724 45.100 -0.010 0.000 0.751 340 G HN -0.096 nan 8.290 nan 0.000 0.771 341 P HA 0.006 nan 4.420 nan 0.000 0.222 341 P C 1.218 178.520 177.300 0.003 0.000 1.147 341 P CA 1.176 64.273 63.100 -0.005 0.000 0.790 341 P CB 0.124 31.816 31.700 -0.013 0.000 0.780 342 M N -0.990 118.616 119.600 0.010 0.000 2.560 342 M HA 0.273 4.752 4.480 -0.001 0.000 0.297 342 M C 0.454 176.788 176.300 0.058 0.000 1.201 342 M CA -0.566 54.751 55.300 0.027 0.000 0.973 342 M CB 0.326 32.941 32.600 0.024 0.000 1.401 342 M HN -0.208 nan 8.290 nan 0.000 0.497 343 A N 0.614 123.466 122.820 0.054 0.000 2.546 343 A HA 0.407 4.726 4.320 -0.001 0.000 0.243 343 A C 1.445 179.087 177.584 0.097 0.000 1.063 343 A CA 1.102 53.188 52.037 0.082 0.000 0.757 343 A CB -0.419 18.615 19.000 0.057 0.000 0.991 343 A HN 0.885 nan 8.150 nan 0.000 0.503 344 G N 1.257 110.156 108.800 0.166 0.000 2.234 344 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 344 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 344 G C 0.699 175.673 174.900 0.122 0.000 0.987 344 G CA 0.627 45.779 45.100 0.086 0.000 0.625 344 G HN 0.631 nan 8.290 nan 0.000 0.532 345 I N -0.743 119.935 120.570 0.181 0.000 3.132 345 I HA 0.424 4.594 4.170 -0.001 0.000 0.255 345 I C 0.968 177.208 176.117 0.204 0.000 1.118 345 I CA 0.399 61.788 61.300 0.149 0.000 1.463 345 I CB -0.680 37.364 38.000 0.074 0.000 1.356 345 I HN 0.240 nan 8.210 nan 0.000 0.463 346 L N 1.334 122.653 121.223 0.160 0.000 2.313 346 L HA 0.749 5.089 4.340 -0.001 0.000 0.283 346 L C -0.207 176.703 176.870 0.066 0.000 1.013 346 L CA -0.226 54.679 54.840 0.108 0.000 0.816 346 L CB 1.135 43.236 42.059 0.070 0.000 1.236 346 L HN 0.171 nan 8.230 nan 0.000 0.419 347 A N 4.280 127.074 122.820 -0.044 0.000 2.309 347 A HA 0.749 5.068 4.320 -0.001 0.000 0.317 347 A C -1.873 175.781 177.584 0.117 0.000 1.134 347 A CA -0.462 51.502 52.037 -0.123 0.000 0.866 347 A CB 1.049 19.681 19.000 -0.614 0.000 1.329 347 A HN 0.765 nan 8.150 nan 0.000 0.477 348 Y N -0.426 119.888 120.300 0.025 0.000 2.396 348 Y HA 0.591 5.140 4.550 -0.001 0.000 0.332 348 Y C -0.371 175.613 175.900 0.140 0.000 1.034 348 Y CA -0.077 58.109 58.100 0.143 0.000 1.057 348 Y CB 2.015 40.530 38.460 0.091 0.000 1.220 348 Y HN 0.825 nan 8.280 nan 0.000 0.440 349 T N 4.122 118.503 114.554 -0.289 0.000 2.906 349 T HA 0.381 4.730 4.350 -0.001 0.000 0.295 349 T C -0.326 174.162 174.700 -0.354 0.000 1.061 349 T CA -0.466 61.519 62.100 -0.191 0.000 1.000 349 T CB 1.550 70.428 68.868 0.017 0.000 1.103 349 T HN 0.859 nan 8.240 nan 0.000 0.486 350 E N 1.433 121.550 120.200 -0.138 0.000 2.603 350 E HA 0.171 4.520 4.350 -0.001 0.000 0.211 350 E C -0.689 175.906 176.600 -0.009 0.000 0.995 350 E CA -0.366 56.001 56.400 -0.056 0.000 0.990 350 E CB 0.559 30.290 29.700 0.052 0.000 1.036 350 E HN 0.532 nan 8.360 nan 0.000 0.475 351 D N 1.647 122.038 120.400 -0.015 0.000 2.354 351 D HA 0.044 4.683 4.640 -0.001 0.000 0.247 351 D C 0.383 176.673 176.300 -0.018 0.000 1.138 351 D CA 0.038 54.026 54.000 -0.020 0.000 0.958 351 D CB 0.758 41.531 40.800 -0.046 0.000 1.144 351 D HN -0.098 nan 8.370 nan 0.000 0.458 352 E N 0.907 121.089 120.200 -0.030 0.000 2.148 352 E HA 0.112 4.461 4.350 -0.001 0.000 0.308 352 E C -0.069 176.498 176.600 -0.054 0.000 1.278 352 E CA -0.192 56.195 56.400 -0.022 0.000 1.368 352 E CB -0.274 29.413 29.700 -0.022 0.000 1.229 352 E HN 0.222 nan 8.360 nan 0.000 0.494 353 V N -0.732 119.150 119.914 -0.053 0.000 2.953 353 V HA 0.529 4.648 4.120 -0.001 0.000 0.304 353 V C 0.629 176.615 176.094 -0.181 0.000 1.073 353 V CA -0.759 61.428 62.300 -0.189 0.000 1.064 353 V CB 1.264 32.933 31.823 -0.255 0.000 1.047 353 V HN 0.129 nan 8.190 nan 0.000 0.478 354 V N 0.184 119.876 119.914 -0.369 0.000 3.158 354 V HA 0.651 4.771 4.120 -0.001 0.000 0.311 354 V C 1.305 177.019 176.094 -0.634 0.000 1.181 354 V CA 0.073 62.169 62.300 -0.340 0.000 1.054 354 V CB 0.924 32.665 31.823 -0.136 0.000 1.085 354 V HN 1.246 nan 8.190 nan 0.000 0.446 355 S N 0.201 115.650 115.700 -0.419 0.000 2.370 355 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 355 S C 1.797 176.273 174.600 -0.206 0.000 1.033 355 S CA 2.259 60.294 58.200 -0.276 0.000 1.011 355 S CB -1.490 61.767 63.200 0.096 0.000 0.852 355 S HN 1.646 nan 8.310 nan 0.000 0.457 356 T N -0.243 114.186 114.554 -0.208 0.000 2.929 356 T HA -0.078 4.272 4.350 -0.001 0.000 0.271 356 T C 1.173 175.700 174.700 -0.289 0.000 1.085 356 T CA 1.283 63.267 62.100 -0.194 0.000 1.125 356 T CB -0.670 68.103 68.868 -0.159 0.000 0.874 356 T HN 0.310 nan 8.240 nan 0.000 0.494 357 D N 0.726 120.838 120.400 -0.480 0.000 2.350 357 D HA 0.014 4.654 4.640 -0.001 0.000 0.216 357 D C 0.652 176.392 176.300 -0.933 0.000 0.968 357 D CA 0.679 54.247 54.000 -0.720 0.000 0.894 357 D CB -0.253 39.999 40.800 -0.914 0.000 0.909 357 D HN 0.520 nan 8.370 nan 0.000 0.520 358 F N 0.144 119.941 119.950 -0.255 0.000 2.664 358 F HA 0.238 4.764 4.527 -0.001 0.000 0.303 358 F C 0.844 176.590 175.800 -0.089 0.000 1.092 358 F CA -0.448 57.461 58.000 -0.150 0.000 1.305 358 F CB -0.163 38.757 39.000 -0.133 0.000 1.054 358 F HN -0.251 nan 8.300 nan 0.000 0.565 359 L N 0.925 122.134 121.223 -0.024 0.000 2.562 359 L HA 0.224 4.564 4.340 -0.001 0.000 0.271 359 L C 1.422 178.239 176.870 -0.088 0.000 1.167 359 L CA 0.682 55.509 54.840 -0.022 0.000 0.917 359 L CB -0.286 41.720 42.059 -0.088 0.000 1.187 359 L HN 0.540 nan 8.230 nan 0.000 0.482 360 G N 1.688 110.385 108.800 -0.172 0.000 2.159 360 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.256 360 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.256 360 G C 0.198 174.898 174.900 -0.333 0.000 0.977 360 G CA -0.034 44.678 45.100 -0.647 0.000 0.652 360 G HN 0.675 nan 8.290 nan 0.000 0.531 361 D N 0.906 121.292 120.400 -0.023 0.000 2.390 361 D HA 0.353 4.992 4.640 -0.001 0.000 0.249 361 D C 1.907 178.286 176.300 0.131 0.000 1.144 361 D CA 0.817 54.888 54.000 0.119 0.000 0.880 361 D CB 0.929 41.923 40.800 0.324 0.000 1.182 361 D HN 0.299 nan 8.370 nan 0.000 0.451 362 T N 0.462 115.002 114.554 -0.023 0.000 3.129 362 T HA 0.017 4.366 4.350 -0.001 0.000 0.251 362 T C 0.698 175.329 174.700 -0.115 0.000 1.117 362 T CA 0.170 62.159 62.100 -0.184 0.000 1.034 362 T CB -0.178 68.372 68.868 -0.529 0.000 0.968 362 T HN 0.362 nan 8.240 nan 0.000 0.526 363 H N 0.904 120.017 119.070 0.072 0.000 2.690 363 H HA 0.424 4.979 4.556 -0.001 0.000 0.365 363 H C 1.420 176.814 175.328 0.109 0.000 1.142 363 H CA 0.152 56.251 56.048 0.085 0.000 1.417 363 H CB 0.973 30.792 29.762 0.096 0.000 1.446 363 H HN 0.031 nan 8.280 nan 0.000 0.599 364 S N 0.243 116.076 115.700 0.221 0.000 2.406 364 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 364 S C 0.499 175.181 174.600 0.137 0.000 1.020 364 S CA 0.878 59.175 58.200 0.160 0.000 0.965 364 S CB 0.248 63.507 63.200 0.098 0.000 0.798 364 S HN 0.546 nan 8.310 nan 0.000 0.488 365 S N 0.015 115.800 115.700 0.141 0.000 2.626 365 S HA 0.553 5.023 4.470 -0.001 0.000 0.275 365 S C -1.813 172.835 174.600 0.080 0.000 1.175 365 S CA -0.684 57.568 58.200 0.086 0.000 0.982 365 S CB 0.443 63.673 63.200 0.051 0.000 1.093 365 S HN 0.108 nan 8.310 nan 0.000 0.472 366 I N 5.161 125.752 120.570 0.035 0.000 2.437 366 I HA 0.397 4.566 4.170 -0.001 0.000 0.279 366 I C -0.375 175.798 176.117 0.093 0.000 1.028 366 I CA -0.362 60.941 61.300 0.005 0.000 1.142 366 I CB 0.993 38.899 38.000 -0.156 0.000 1.266 366 I HN 0.629 nan 8.210 nan 0.000 0.461 367 F N 5.759 125.713 119.950 0.007 0.000 2.543 367 F HA 0.170 4.696 4.527 -0.001 0.000 0.375 367 F C 0.663 176.449 175.800 -0.022 0.000 1.075 367 F CA 0.132 58.137 58.000 0.008 0.000 1.225 367 F CB 0.422 39.459 39.000 0.062 0.000 1.099 367 F HN 0.444 nan 8.300 nan 0.000 0.561 368 D N 5.801 125.870 120.400 -0.551 0.000 2.485 368 D HA 0.293 4.933 4.640 -0.001 0.000 0.221 368 D C 0.763 176.732 176.300 -0.551 0.000 1.112 368 D CA 0.158 53.978 54.000 -0.299 0.000 0.911 368 D CB 1.283 42.090 40.800 0.011 0.000 1.019 368 D HN 0.715 nan 8.370 nan 0.000 0.516 369 A N 4.600 127.196 122.820 -0.374 0.000 1.908 369 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 369 A C 1.935 179.573 177.584 0.091 0.000 1.181 369 A CA 1.231 53.256 52.037 -0.019 0.000 0.627 369 A CB -0.135 18.937 19.000 0.120 0.000 0.818 369 A HN 0.526 nan 8.150 nan 0.000 0.445 370 K N -0.663 119.741 120.400 0.006 0.000 2.366 370 K HA 0.122 4.441 4.320 -0.001 0.000 0.198 370 K C 1.949 178.522 176.600 -0.045 0.000 1.044 370 K CA 0.718 57.007 56.287 0.004 0.000 0.973 370 K CB -0.114 32.392 32.500 0.009 0.000 0.767 370 K HN 0.456 nan 8.250 nan 0.000 0.475 371 A N 1.420 124.201 122.820 -0.065 0.000 2.081 371 A HA 0.116 4.436 4.320 -0.001 0.000 0.214 371 A C 1.276 178.786 177.584 -0.124 0.000 1.158 371 A CA 0.485 52.476 52.037 -0.076 0.000 0.724 371 A CB -0.235 18.735 19.000 -0.050 0.000 0.826 371 A HN 0.278 nan 8.150 nan 0.000 0.463 372 G N -0.773 107.947 108.800 -0.133 0.000 2.606 372 G HA2 0.448 4.407 3.960 -0.001 0.000 0.252 372 G HA3 0.448 4.407 3.960 -0.001 0.000 0.252 372 G C -0.509 174.240 174.900 -0.250 0.000 1.206 372 G CA -0.073 44.959 45.100 -0.113 0.000 0.861 372 G HN 0.547 nan 8.290 nan 0.000 0.561 373 I N -0.355 120.088 120.570 -0.211 0.000 2.722 373 I HA 0.598 4.767 4.170 -0.001 0.000 0.292 373 I C -0.444 175.568 176.117 -0.175 0.000 1.267 373 I CA -0.933 60.216 61.300 -0.252 0.000 1.036 373 I CB 1.952 39.851 38.000 -0.167 0.000 1.281 373 I HN 0.707 nan 8.210 nan 0.000 0.423 374 A N 5.993 128.711 122.820 -0.170 0.000 2.317 374 A HA 0.518 4.837 4.320 -0.001 0.000 0.327 374 A C -0.031 177.533 177.584 -0.032 0.000 1.178 374 A CA -0.516 51.485 52.037 -0.061 0.000 0.817 374 A CB 1.472 20.473 19.000 0.003 0.000 1.189 374 A HN 0.840 nan 8.150 nan 0.000 0.489 375 L N 1.957 123.191 121.223 0.018 0.000 2.127 375 L HA 0.168 4.508 4.340 -0.001 0.000 0.203 375 L C 0.626 177.546 176.870 0.082 0.000 1.080 375 L CA 2.188 57.077 54.840 0.082 0.000 0.768 375 L CB -0.490 41.703 42.059 0.223 0.000 0.924 375 L HN 0.991 nan 8.230 nan 0.000 0.444 376 N N -4.517 114.245 118.700 0.103 0.000 3.277 376 N HA 0.154 4.894 4.740 -0.001 0.000 0.278 376 N C -0.118 175.435 175.510 0.072 0.000 1.544 376 N CA -0.317 52.781 53.050 0.080 0.000 0.869 376 N CB -0.227 38.308 38.487 0.081 0.000 1.584 376 N HN -0.271 nan 8.380 nan 0.000 0.564 377 D N -1.154 119.278 120.400 0.053 0.000 2.351 377 D HA -0.020 4.620 4.640 -0.001 0.000 0.216 377 D C -0.102 176.210 176.300 0.021 0.000 0.968 377 D CA 1.239 55.256 54.000 0.030 0.000 0.899 377 D CB -0.379 40.440 40.800 0.031 0.000 0.907 377 D HN 0.535 nan 8.370 nan 0.000 0.514 378 N N -1.214 117.528 118.700 0.069 0.000 2.197 378 N HA 0.123 4.863 4.740 -0.001 0.000 0.228 378 N C -0.872 174.763 175.510 0.209 0.000 1.212 378 N CA -0.220 52.884 53.050 0.091 0.000 0.883 378 N CB 0.923 39.457 38.487 0.079 0.000 1.107 378 N HN -0.079 nan 8.380 nan 0.000 0.519 379 F N 1.720 121.664 119.950 -0.011 0.000 2.730 379 F HA 0.480 5.006 4.527 -0.001 0.000 0.335 379 F C -1.031 174.773 175.800 0.007 0.000 1.212 379 F CA -1.272 56.728 58.000 0.000 0.000 1.016 379 F CB 0.943 39.945 39.000 0.003 0.000 1.290 379 F HN -0.192 nan 8.300 nan 0.000 0.495 380 V N 2.459 122.189 119.914 -0.306 0.000 3.114 380 V HA 0.667 4.787 4.120 -0.001 0.000 0.308 380 V C -1.636 174.296 176.094 -0.270 0.000 1.168 380 V CA -1.063 61.111 62.300 -0.210 0.000 1.015 380 V CB 2.077 33.883 31.823 -0.028 0.000 1.050 380 V HN 0.759 nan 8.190 nan 0.000 0.433 381 K N 2.943 123.246 120.400 -0.161 0.000 2.394 381 K HA 0.734 5.053 4.320 -0.001 0.000 0.260 381 K C -1.683 174.903 176.600 -0.023 0.000 0.967 381 K CA -0.708 55.502 56.287 -0.129 0.000 0.855 381 K CB 1.548 33.954 32.500 -0.156 0.000 1.101 381 K HN 0.867 nan 8.250 nan 0.000 0.433 382 L N 5.370 126.593 121.223 0.000 0.000 2.329 382 L HA 0.543 4.882 4.340 -0.001 0.000 0.279 382 L C -0.542 176.285 176.870 -0.072 0.000 1.014 382 L CA -1.235 53.638 54.840 0.056 0.000 0.814 382 L CB 1.595 43.776 42.059 0.204 0.000 1.257 382 L HN 0.510 nan 8.230 nan 0.000 0.424 383 I N 1.926 122.361 120.570 -0.226 0.000 2.465 383 I HA 0.452 4.621 4.170 -0.001 0.000 0.291 383 I C -0.188 175.699 176.117 -0.384 0.000 1.014 383 I CA -0.206 60.900 61.300 -0.323 0.000 1.093 383 I CB 1.680 39.462 38.000 -0.362 0.000 1.267 383 I HN 0.513 nan 8.210 nan 0.000 0.431 384 S N 5.589 121.093 115.700 -0.327 0.000 2.572 384 S HA 0.601 5.071 4.470 -0.001 0.000 0.274 384 S C -1.487 172.980 174.600 -0.221 0.000 1.150 384 S CA -0.494 57.584 58.200 -0.202 0.000 0.944 384 S CB 0.845 64.044 63.200 -0.003 0.000 1.071 384 S HN 0.411 nan 8.310 nan 0.000 0.479 385 W N 3.742 124.931 121.300 -0.186 0.000 2.332 385 W HA 0.676 5.335 4.660 -0.001 0.000 0.351 385 W C -0.378 176.113 176.519 -0.046 0.000 1.195 385 W CA -0.392 56.791 57.345 -0.269 0.000 1.334 385 W CB 0.713 29.598 29.460 -0.959 0.000 1.206 385 W HN 0.690 nan 8.180 nan 0.000 0.637 386 Y N -0.902 119.417 120.300 0.032 0.000 2.474 386 Y HA 0.225 4.774 4.550 -0.001 0.000 0.326 386 Y C -0.985 174.977 175.900 0.103 0.000 1.160 386 Y CA -1.586 56.542 58.100 0.047 0.000 1.056 386 Y CB 0.841 39.331 38.460 0.051 0.000 1.330 386 Y HN 0.268 nan 8.280 nan 0.000 0.447 387 D N 4.103 124.625 120.400 0.202 0.000 2.359 387 D HA -0.003 4.637 4.640 -0.001 0.000 0.250 387 D C 0.700 177.119 176.300 0.198 0.000 1.264 387 D CA 0.163 54.265 54.000 0.170 0.000 0.911 387 D CB 0.599 41.550 40.800 0.252 0.000 1.056 387 D HN 0.857 nan 8.370 nan 0.000 0.499 388 N N 3.369 122.087 118.700 0.030 0.000 2.289 388 N HA -0.191 4.548 4.740 -0.001 0.000 0.184 388 N C 0.889 176.515 175.510 0.193 0.000 1.016 388 N CA 0.950 54.063 53.050 0.106 0.000 0.872 388 N CB 0.068 38.462 38.487 -0.155 0.000 0.973 388 N HN 0.534 nan 8.380 nan 0.000 0.433 389 E N -0.499 119.826 120.200 0.208 0.000 2.060 389 E HA -0.057 4.292 4.350 -0.001 0.000 0.189 389 E C 1.400 178.147 176.600 0.245 0.000 0.974 389 E CA 0.595 57.136 56.400 0.236 0.000 0.808 389 E CB -0.113 29.770 29.700 0.305 0.000 0.768 389 E HN 0.293 nan 8.360 nan 0.000 0.453 390 Y N 0.603 120.974 120.300 0.117 0.000 2.301 390 Y HA 0.047 4.596 4.550 -0.001 0.000 0.295 390 Y C 2.304 178.308 175.900 0.173 0.000 1.119 390 Y CA 1.378 59.512 58.100 0.056 0.000 1.162 390 Y CB -0.178 38.242 38.460 -0.066 0.000 1.046 390 Y HN 0.034 nan 8.280 nan 0.000 0.538 391 G N -1.255 107.750 108.800 0.343 0.000 2.418 391 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.217 391 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.217 391 G C 1.537 176.580 174.900 0.239 0.000 1.158 391 G CA 0.994 46.256 45.100 0.270 0.000 0.771 391 G HN 0.513 nan 8.290 nan 0.000 0.545 392 Y N 1.974 122.366 120.300 0.154 0.000 2.181 392 Y HA -0.119 4.431 4.550 -0.001 0.000 0.288 392 Y C 3.108 179.044 175.900 0.062 0.000 1.146 392 Y CA 1.818 59.986 58.100 0.112 0.000 1.164 392 Y CB -0.076 38.460 38.460 0.128 0.000 0.982 392 Y HN 0.225 nan 8.280 nan 0.000 0.515 393 S N -0.670 115.102 115.700 0.121 0.000 2.368 393 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 393 S C 1.784 176.277 174.600 -0.180 0.000 1.030 393 S CA 1.283 59.450 58.200 -0.055 0.000 0.999 393 S CB -0.535 62.589 63.200 -0.126 0.000 0.844 393 S HN 0.614 nan 8.310 nan 0.000 0.459 394 H N 0.964 119.931 119.070 -0.171 0.000 2.387 394 H HA 0.041 4.596 4.556 -0.001 0.000 0.299 394 H C 2.289 177.533 175.328 -0.140 0.000 1.090 394 H CA 1.120 57.081 56.048 -0.144 0.000 1.332 394 H CB 0.070 29.775 29.762 -0.095 0.000 1.386 394 H HN 0.155 nan 8.280 nan 0.000 0.516 395 R N 0.546 121.007 120.500 -0.066 0.000 2.092 395 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 395 R C 2.513 178.678 176.300 -0.224 0.000 1.119 395 R CA 0.413 56.425 56.100 -0.147 0.000 0.970 395 R CB -0.943 29.248 30.300 -0.182 0.000 0.864 395 R HN 0.173 nan 8.270 nan 0.000 0.440 396 V N 0.727 120.448 119.914 -0.321 0.000 2.287 396 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 396 V C 2.543 178.541 176.094 -0.161 0.000 1.053 396 V CA 1.743 63.895 62.300 -0.248 0.000 1.027 396 V CB -0.499 31.195 31.823 -0.216 0.000 0.646 396 V HN 0.025 nan 8.190 nan 0.000 0.447 397 V N 0.060 119.872 119.914 -0.170 0.000 2.358 397 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 397 V C 2.263 178.288 176.094 -0.115 0.000 1.047 397 V CA 2.076 64.283 62.300 -0.156 0.000 1.035 397 V CB -0.730 30.969 31.823 -0.206 0.000 0.658 397 V HN 0.557 nan 8.190 nan 0.000 0.452 398 D N -0.003 120.343 120.400 -0.091 0.000 2.117 398 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 398 D C 1.976 178.253 176.300 -0.038 0.000 0.987 398 D CA 1.133 55.103 54.000 -0.051 0.000 0.829 398 D CB -0.247 40.530 40.800 -0.039 0.000 0.961 398 D HN 0.357 nan 8.370 nan 0.000 0.460 399 L N 0.615 121.796 121.223 -0.071 0.000 2.056 399 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 399 L C 2.163 179.001 176.870 -0.053 0.000 1.078 399 L CA 1.262 56.065 54.840 -0.063 0.000 0.749 399 L CB -0.517 41.489 42.059 -0.088 0.000 0.901 399 L HN -0.013 nan 8.230 nan 0.000 0.433 400 L N -0.841 120.337 121.223 -0.074 0.000 2.046 400 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 400 L C 2.753 179.549 176.870 -0.122 0.000 1.077 400 L CA 1.500 56.285 54.840 -0.090 0.000 0.747 400 L CB -0.497 41.488 42.059 -0.123 0.000 0.896 400 L HN 0.214 nan 8.230 nan 0.000 0.432 401 R N -1.425 119.021 120.500 -0.090 0.000 2.092 401 R HA -0.193 4.147 4.340 -0.001 0.000 0.231 401 R C 2.296 178.610 176.300 0.023 0.000 1.119 401 R CA 1.486 57.553 56.100 -0.055 0.000 0.970 401 R CB -0.535 29.739 30.300 -0.044 0.000 0.864 401 R HN 0.253 nan 8.270 nan 0.000 0.440 402 Y N 1.391 121.641 120.300 -0.084 0.000 2.145 402 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 402 Y C 2.177 178.022 175.900 -0.091 0.000 1.145 402 Y CA 1.676 59.726 58.100 -0.083 0.000 1.148 402 Y CB -0.162 38.226 38.460 -0.121 0.000 0.981 402 Y HN -0.085 nan 8.280 nan 0.000 0.507 403 M N -1.376 118.109 119.600 -0.191 0.000 2.080 403 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 403 M C 2.100 178.380 176.300 -0.032 0.000 1.068 403 M CA 2.114 57.247 55.300 -0.279 0.000 1.109 403 M CB -0.661 31.768 32.600 -0.284 0.000 1.342 403 M HN 0.391 nan 8.290 nan 0.000 0.405 404 F N 1.194 121.028 119.950 -0.192 0.000 2.126 404 F HA -0.261 4.266 4.527 -0.001 0.000 0.299 404 F C 2.739 178.457 175.800 -0.137 0.000 1.096 404 F CA 1.908 59.779 58.000 -0.215 0.000 1.255 404 F CB -0.468 38.248 39.000 -0.474 0.000 0.997 404 F HN 0.224 nan 8.300 nan 0.000 0.479 405 S N 0.280 115.883 115.700 -0.162 0.000 2.399 405 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 405 S C 2.144 176.570 174.600 -0.290 0.000 1.022 405 S CA 0.718 58.779 58.200 -0.231 0.000 0.983 405 S CB -0.518 62.606 63.200 -0.126 0.000 0.803 405 S HN 0.368 nan 8.310 nan 0.000 0.480 406 R N 1.351 121.657 120.500 -0.323 0.000 2.119 406 R HA 0.101 4.440 4.340 -0.001 0.000 0.222 406 R C 1.379 177.594 176.300 -0.143 0.000 1.088 406 R CA 1.133 57.090 56.100 -0.240 0.000 0.984 406 R CB -0.920 29.240 30.300 -0.234 0.000 0.884 406 R HN 0.479 nan 8.270 nan 0.000 0.447 407 D N 1.162 121.495 120.400 -0.112 0.000 2.264 407 D HA -0.062 4.578 4.640 -0.001 0.000 0.208 407 D C 0.422 176.611 176.300 -0.184 0.000 0.966 407 D CA 0.649 54.597 54.000 -0.087 0.000 0.864 407 D CB -0.032 40.783 40.800 0.025 0.000 0.933 407 D HN 0.077 nan 8.370 nan 0.000 0.499 408 A N 1.066 123.714 122.820 -0.287 0.000 3.026 408 A HA 0.229 4.548 4.320 -0.001 0.000 0.272 408 A C 0.303 177.795 177.584 -0.154 0.000 1.782 408 A CA 0.173 52.067 52.037 -0.239 0.000 1.451 408 A CB -0.339 18.484 19.000 -0.295 0.000 1.081 408 A HN 0.014 nan 8.150 nan 0.000 0.611 409 E N 0.000 120.128 120.200 -0.120 0.000 2.725 409 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 409 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 409 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 409 E HN 0.000 nan 8.360 nan 0.000 0.440