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 1hzd_1_C DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.612 176.600 0.019 0.000 1.382 74 E CA 0.000 56.414 56.400 0.024 0.000 0.976 74 E CB 0.000 29.720 29.700 0.033 0.000 0.812 75 D N 2.625 123.038 120.400 0.022 0.000 2.413 75 D HA 0.052 4.692 4.640 0.000 0.000 0.237 75 D C 0.502 176.805 176.300 0.006 0.000 1.171 75 D CA 0.119 54.126 54.000 0.012 0.000 0.839 75 D CB 0.409 41.216 40.800 0.012 0.000 0.950 75 D HN 0.350 nan 8.370 nan 0.000 0.499 76 E N -0.018 120.187 120.200 0.008 0.000 2.299 76 E HA 0.029 4.379 4.350 0.000 0.000 0.193 76 E C 0.059 176.636 176.600 -0.039 0.000 0.998 76 E CA 0.366 56.758 56.400 -0.012 0.000 0.851 76 E CB 0.517 30.218 29.700 0.002 0.000 0.795 76 E HN 0.130 nan 8.360 nan 0.000 0.492 77 L N 1.136 122.342 121.223 -0.028 0.000 2.471 77 L HA 0.295 4.635 4.340 0.000 0.000 0.263 77 L C -1.267 175.587 176.870 -0.026 0.000 0.985 77 L CA -0.288 54.529 54.840 -0.038 0.000 0.868 77 L CB 1.155 43.194 42.059 -0.033 0.000 1.203 77 L HN -0.256 nan 8.230 nan 0.000 0.429 78 R N 3.504 123.984 120.500 -0.034 0.000 2.407 78 R HA 0.749 5.090 4.340 0.000 0.000 0.303 78 R C -1.095 175.191 176.300 -0.023 0.000 0.981 78 R CA -0.844 55.243 56.100 -0.022 0.000 0.905 78 R CB 2.083 32.366 30.300 -0.027 0.000 1.099 78 R HN 0.384 nan 8.270 nan 0.000 0.459 79 V N 4.320 124.233 119.914 -0.002 0.000 2.326 79 V HA 0.345 4.465 4.120 0.000 0.000 0.281 79 V C 0.035 176.138 176.094 0.015 0.000 1.015 79 V CA -0.712 61.583 62.300 -0.009 0.000 0.823 79 V CB 1.103 32.937 31.823 0.018 0.000 1.009 79 V HN 0.643 nan 8.190 nan 0.000 0.436 80 R N 3.214 123.698 120.500 -0.027 0.000 2.294 80 R HA 0.474 4.814 4.340 0.000 0.000 0.319 80 R C -0.483 175.787 176.300 -0.049 0.000 0.984 80 R CA -0.591 55.515 56.100 0.011 0.000 0.861 80 R CB 1.089 31.396 30.300 0.011 0.000 1.104 80 R HN 0.670 nan 8.270 nan 0.000 0.451 81 H N 4.810 123.895 119.070 0.025 0.000 2.746 81 H HA 0.161 4.717 4.556 -0.001 0.000 0.269 81 H C 0.293 175.639 175.328 0.030 0.000 1.248 81 H CA -0.299 55.766 56.048 0.028 0.000 1.258 81 H CB 0.569 30.345 29.762 0.022 0.000 1.441 81 H HN 0.294 nan 8.280 nan 0.000 0.508 82 L N 2.695 123.972 121.223 0.090 0.000 2.473 82 L HA 0.079 4.419 4.340 0.000 0.000 0.265 82 L C 0.947 177.864 176.870 0.079 0.000 1.243 82 L CA 0.464 55.350 54.840 0.076 0.000 0.822 82 L CB 0.364 42.457 42.059 0.057 0.000 1.101 82 L HN 0.628 nan 8.230 nan 0.000 0.507 83 E N -0.046 120.188 120.200 0.058 0.000 2.449 83 E HA 0.296 4.646 4.350 0.000 0.000 0.278 83 E C -1.434 175.186 176.600 0.033 0.000 0.992 83 E CA -1.053 55.376 56.400 0.049 0.000 0.807 83 E CB 1.523 31.251 29.700 0.047 0.000 1.350 83 E HN 0.631 nan 8.360 nan 0.000 0.462 84 E N 1.085 121.302 120.200 0.028 0.000 2.304 84 E HA -0.373 3.977 4.350 0.000 0.000 0.345 84 E C 0.254 176.863 176.600 0.015 0.000 1.692 84 E CA 1.324 57.736 56.400 0.020 0.000 1.272 84 E CB -0.867 28.843 29.700 0.016 0.000 0.542 84 E HN 0.945 nan 8.360 nan 0.000 0.354 85 E N 2.152 122.360 120.200 0.013 0.000 4.706 85 E HA -0.303 4.047 4.350 0.000 0.000 0.192 85 E C 0.096 176.698 176.600 0.004 0.000 0.898 85 E CA 1.423 57.826 56.400 0.005 0.000 2.363 85 E CB -1.134 28.566 29.700 -0.000 0.000 1.684 85 E HN 0.729 nan 8.360 nan 0.000 0.549 86 N N 0.465 119.171 118.700 0.011 0.000 2.170 86 N HA 0.078 4.818 4.740 0.000 0.000 0.222 86 N C -0.357 175.171 175.510 0.029 0.000 1.218 86 N CA 0.452 53.509 53.050 0.010 0.000 0.889 86 N CB 0.519 39.010 38.487 0.008 0.000 1.083 86 N HN 0.297 nan 8.380 nan 0.000 0.520 87 R N 0.002 120.524 120.500 0.037 0.000 2.449 87 R HA 0.426 4.766 4.340 0.000 0.000 0.296 87 R C 0.996 177.331 176.300 0.058 0.000 1.047 87 R CA 0.970 57.101 56.100 0.052 0.000 1.018 87 R CB 0.212 30.540 30.300 0.047 0.000 0.962 87 R HN -0.010 nan 8.270 nan 0.000 0.428 88 G N 2.977 111.820 108.800 0.073 0.000 2.428 88 G HA2 -0.197 3.763 3.960 0.000 0.000 0.199 88 G HA3 -0.197 3.763 3.960 0.000 0.000 0.199 88 G C 0.059 174.996 174.900 0.062 0.000 1.005 88 G CA -0.217 44.928 45.100 0.074 0.000 0.671 88 G HN 0.538 nan 8.290 nan 0.000 0.485 89 I N 2.606 123.204 120.570 0.047 0.000 2.352 89 I HA 0.489 4.660 4.170 0.000 0.000 0.290 89 I C 0.642 176.757 176.117 -0.004 0.000 1.036 89 I CA -0.903 60.413 61.300 0.026 0.000 1.336 89 I CB 1.550 39.559 38.000 0.015 0.000 1.407 89 I HN 0.206 nan 8.210 nan 0.000 0.497 90 V N 5.568 125.453 119.914 -0.049 0.000 2.555 90 V HA 0.640 4.760 4.120 0.000 0.000 0.302 90 V C -0.413 175.637 176.094 -0.073 0.000 1.038 90 V CA -0.539 61.664 62.300 -0.162 0.000 0.887 90 V CB 1.788 33.387 31.823 -0.373 0.000 0.991 90 V HN 0.382 nan 8.190 nan 0.000 0.434 91 V N 5.749 125.630 119.914 -0.055 0.000 2.435 91 V HA 0.520 4.640 4.120 0.000 0.000 0.290 91 V C -0.353 175.719 176.094 -0.037 0.000 1.030 91 V CA -0.521 61.783 62.300 0.005 0.000 0.881 91 V CB 1.424 33.282 31.823 0.059 0.000 0.983 91 V HN 0.807 nan 8.190 nan 0.000 0.445 92 L N 4.419 125.629 121.223 -0.021 0.000 2.294 92 L HA 0.779 5.119 4.340 0.000 0.000 0.283 92 L C 0.504 177.342 176.870 -0.054 0.000 1.015 92 L CA 0.255 55.072 54.840 -0.038 0.000 0.831 92 L CB 1.103 43.147 42.059 -0.027 0.000 1.217 92 L HN 0.769 nan 8.230 nan 0.000 0.420 93 G N 5.766 114.522 108.800 -0.074 0.000 2.422 93 G HA2 0.539 4.499 3.960 0.000 0.000 0.317 93 G HA3 0.539 4.499 3.960 0.000 0.000 0.317 93 G C -0.513 174.321 174.900 -0.111 0.000 1.210 93 G CA -0.468 44.571 45.100 -0.103 0.000 0.930 93 G HN 0.508 nan 8.290 nan 0.000 0.468 94 I N 2.090 122.568 120.570 -0.152 0.000 2.352 94 I HA 0.157 4.327 4.170 0.000 0.000 0.290 94 I C 0.297 176.329 176.117 -0.142 0.000 1.036 94 I CA -0.138 61.064 61.300 -0.163 0.000 1.336 94 I CB 1.171 39.024 38.000 -0.245 0.000 1.407 94 I HN 0.482 nan 8.210 nan 0.000 0.497 95 N N 7.153 125.786 118.700 -0.111 0.000 2.804 95 N HA 0.353 5.093 4.740 0.000 0.000 0.251 95 N C -0.737 174.714 175.510 -0.099 0.000 1.250 95 N CA -0.522 52.473 53.050 -0.092 0.000 0.820 95 N CB 0.450 38.901 38.487 -0.060 0.000 1.156 95 N HN 0.554 nan 8.380 nan 0.000 0.512 96 R N 1.860 122.262 120.500 -0.162 0.000 2.653 96 R HA 0.267 4.607 4.340 0.000 0.000 0.269 96 R C 0.632 176.739 176.300 -0.321 0.000 1.603 96 R CA -0.200 55.722 56.100 -0.298 0.000 1.671 96 R CB 0.977 31.050 30.300 -0.377 0.000 1.300 96 R HN 0.368 nan 8.270 nan 0.000 0.668 97 A N 1.207 123.930 122.820 -0.161 0.000 1.908 97 A HA -0.252 4.068 4.320 0.000 0.000 0.218 97 A C 1.799 179.340 177.584 -0.072 0.000 1.181 97 A CA 1.457 53.443 52.037 -0.085 0.000 0.627 97 A CB -0.553 18.444 19.000 -0.004 0.000 0.818 97 A HN 0.744 nan 8.150 nan 0.000 0.445 98 Y N -0.904 119.390 120.300 -0.010 0.000 2.384 98 Y HA 0.155 4.705 4.550 0.000 0.000 0.289 98 Y C 1.614 177.511 175.900 -0.005 0.000 1.152 98 Y CA 0.772 58.868 58.100 -0.007 0.000 1.258 98 Y CB -0.856 37.600 38.460 -0.007 0.000 0.979 98 Y HN 0.092 nan 8.280 nan 0.000 0.549 99 G N -0.100 108.403 108.800 -0.494 0.000 3.651 99 G HA2 0.184 4.144 3.960 0.000 0.000 0.279 99 G HA3 0.184 4.144 3.960 0.000 0.000 0.279 99 G C 0.212 174.998 174.900 -0.191 0.000 1.024 99 G CA -0.502 44.421 45.100 -0.295 0.000 0.813 99 G HN 0.254 nan 8.290 nan 0.000 0.518 100 K N 0.443 120.749 120.400 -0.156 0.000 3.035 100 K HA -0.239 4.081 4.320 0.000 0.000 0.262 100 K C 0.401 176.930 176.600 -0.119 0.000 1.024 100 K CA 0.675 56.903 56.287 -0.098 0.000 0.748 100 K CB -1.826 30.646 32.500 -0.046 0.000 1.247 100 K HN 0.664 nan 8.250 nan 0.000 0.482 101 N N -0.550 118.041 118.700 -0.181 0.000 2.708 101 N HA -0.213 4.527 4.740 0.000 0.000 0.249 101 N C -0.076 175.351 175.510 -0.139 0.000 1.097 101 N CA 0.614 53.556 53.050 -0.181 0.000 0.710 101 N CB -0.694 37.680 38.487 -0.189 0.000 1.032 101 N HN 0.635 nan 8.380 nan 0.000 0.551 102 S N -0.120 115.509 115.700 -0.118 0.000 2.579 102 S HA 0.237 4.707 4.470 0.000 0.000 0.275 102 S C 0.627 175.203 174.600 -0.039 0.000 1.345 102 S CA -0.562 57.604 58.200 -0.057 0.000 1.031 102 S CB 0.969 64.150 63.200 -0.033 0.000 0.892 102 S HN 0.293 nan 8.310 nan 0.000 0.529 103 L N 3.138 124.366 121.223 0.007 0.000 2.437 103 L HA 0.153 4.493 4.340 0.000 0.000 0.243 103 L C 1.204 178.148 176.870 0.123 0.000 1.346 103 L CA -0.527 54.331 54.840 0.029 0.000 1.233 103 L CB -1.162 40.907 42.059 0.017 0.000 1.436 103 L HN 0.885 nan 8.230 nan 0.000 0.416 104 S N 0.073 115.826 115.700 0.089 0.000 2.587 104 S HA 0.032 4.502 4.470 0.000 0.000 0.260 104 S C 1.392 176.117 174.600 0.208 0.000 1.353 104 S CA -0.303 57.978 58.200 0.134 0.000 0.995 104 S CB 0.941 64.185 63.200 0.074 0.000 0.912 104 S HN 0.684 nan 8.310 nan 0.000 0.568 105 K N 1.208 121.752 120.400 0.240 0.000 2.074 105 K HA -0.259 4.062 4.320 0.000 0.000 0.209 105 K C 1.887 178.578 176.600 0.152 0.000 1.048 105 K CA 1.704 58.167 56.287 0.293 0.000 0.926 105 K CB -0.619 31.997 32.500 0.193 0.000 0.713 105 K HN 0.608 nan 8.250 nan 0.000 0.444 106 N N 1.071 119.832 118.700 0.102 0.000 2.142 106 N HA -0.145 4.596 4.740 0.000 0.000 0.186 106 N C 1.853 177.389 175.510 0.044 0.000 1.023 106 N CA 1.034 54.124 53.050 0.066 0.000 0.852 106 N CB -0.102 38.422 38.487 0.061 0.000 0.998 106 N HN 0.236 nan 8.380 nan 0.000 0.424 107 L N 2.598 123.844 121.223 0.038 0.000 1.989 107 L HA -0.098 4.242 4.340 0.000 0.000 0.211 107 L C 2.336 179.202 176.870 -0.006 0.000 1.071 107 L CA 1.441 56.284 54.840 0.004 0.000 0.749 107 L CB -1.000 41.048 42.059 -0.017 0.000 0.890 107 L HN 0.287 nan 8.230 nan 0.000 0.431 108 I N -2.153 118.417 120.570 -0.001 0.000 2.264 108 I HA -0.294 3.876 4.170 0.000 0.000 0.248 108 I C 2.503 178.607 176.117 -0.022 0.000 1.111 108 I CA 1.879 63.158 61.300 -0.035 0.000 1.382 108 I CB -0.928 37.021 38.000 -0.086 0.000 1.060 108 I HN 0.293 nan 8.210 nan 0.000 0.418 109 K N 1.453 121.855 120.400 0.003 0.000 2.057 109 K HA -0.101 4.219 4.320 0.000 0.000 0.207 109 K C 2.215 178.817 176.600 0.003 0.000 1.049 109 K CA 1.588 57.880 56.287 0.008 0.000 0.931 109 K CB -0.079 32.437 32.500 0.026 0.000 0.714 109 K HN 0.303 nan 8.250 nan 0.000 0.440 110 M N 0.184 119.786 119.600 0.003 0.000 2.200 110 M HA -0.101 4.379 4.480 0.000 0.000 0.265 110 M C 2.086 178.381 176.300 -0.008 0.000 1.066 110 M CA 0.767 56.068 55.300 0.001 0.000 1.127 110 M CB -0.147 32.453 32.600 0.001 0.000 1.379 110 M HN 0.161 nan 8.290 nan 0.000 0.420 111 L N -0.215 120.998 121.223 -0.017 0.000 2.017 111 L HA -0.152 4.188 4.340 0.000 0.000 0.208 111 L C 2.622 179.482 176.870 -0.018 0.000 1.073 111 L CA 1.865 56.691 54.840 -0.024 0.000 0.745 111 L CB -0.780 41.257 42.059 -0.037 0.000 0.894 111 L HN 0.215 nan 8.230 nan 0.000 0.432 112 S N -1.068 114.621 115.700 -0.018 0.000 2.382 112 S HA -0.251 4.219 4.470 0.000 0.000 0.228 112 S C 2.195 176.792 174.600 -0.005 0.000 1.027 112 S CA 1.651 59.843 58.200 -0.015 0.000 0.991 112 S CB -0.269 62.919 63.200 -0.019 0.000 0.823 112 S HN 0.494 nan 8.310 nan 0.000 0.469 113 K N 0.365 120.765 120.400 -0.001 0.000 2.025 113 K HA 0.002 4.322 4.320 0.000 0.000 0.207 113 K C 2.240 178.845 176.600 0.010 0.000 1.049 113 K CA 1.106 57.396 56.287 0.005 0.000 0.933 113 K CB -0.468 32.036 32.500 0.008 0.000 0.714 113 K HN 0.382 nan 8.250 nan 0.000 0.438 114 A N 0.698 123.523 122.820 0.007 0.000 1.858 114 A HA -0.122 4.199 4.320 0.000 0.000 0.216 114 A C 2.248 179.839 177.584 0.012 0.000 1.190 114 A CA 1.671 53.715 52.037 0.012 0.000 0.617 114 A CB -0.798 18.204 19.000 0.003 0.000 0.827 114 A HN 0.160 nan 8.150 nan 0.000 0.443 115 V N 0.935 120.851 119.914 0.004 0.000 2.252 115 V HA -0.303 3.817 4.120 0.000 0.000 0.249 115 V C 2.208 178.307 176.094 0.009 0.000 1.056 115 V CA 2.445 64.748 62.300 0.004 0.000 1.022 115 V CB -0.865 30.957 31.823 -0.001 0.000 0.641 115 V HN 0.540 nan 8.190 nan 0.000 0.445 116 D N 0.002 120.406 120.400 0.008 0.000 2.182 116 D HA -0.135 4.505 4.640 0.000 0.000 0.201 116 D C 2.168 178.478 176.300 0.016 0.000 0.986 116 D CA 1.588 55.593 54.000 0.009 0.000 0.847 116 D CB -0.154 40.649 40.800 0.006 0.000 0.942 116 D HN 0.486 nan 8.370 nan 0.000 0.467 117 A N 0.835 123.669 122.820 0.023 0.000 1.873 117 A HA -0.090 4.230 4.320 0.000 0.000 0.215 117 A C 2.390 180.001 177.584 0.044 0.000 1.186 117 A CA 0.734 52.791 52.037 0.034 0.000 0.616 117 A CB -0.787 18.239 19.000 0.043 0.000 0.823 117 A HN 0.177 nan 8.150 nan 0.000 0.442 118 L N -0.766 120.484 121.223 0.044 0.000 2.191 118 L HA -0.184 4.156 4.340 0.000 0.000 0.212 118 L C 2.495 179.387 176.870 0.035 0.000 1.103 118 L CA 1.550 56.419 54.840 0.047 0.000 0.769 118 L CB -0.352 41.722 42.059 0.026 0.000 0.908 118 L HN 0.352 nan 8.230 nan 0.000 0.438 119 K N 0.789 121.204 120.400 0.025 0.000 2.044 119 K HA -0.202 4.119 4.320 0.000 0.000 0.210 119 K C 1.959 178.570 176.600 0.018 0.000 1.049 119 K CA 2.062 58.359 56.287 0.017 0.000 0.927 119 K CB -0.204 32.303 32.500 0.012 0.000 0.713 119 K HN 0.363 nan 8.250 nan 0.000 0.443 120 S N -0.575 115.138 115.700 0.021 0.000 2.557 120 S HA 0.079 4.550 4.470 0.000 0.000 0.223 120 S C -0.003 174.613 174.600 0.026 0.000 0.969 120 S CA -0.503 57.709 58.200 0.019 0.000 0.927 120 S CB -0.008 63.201 63.200 0.014 0.000 0.806 120 S HN 0.237 nan 8.310 nan 0.000 0.489 121 D N 3.375 123.799 120.400 0.040 0.000 2.371 121 D HA 0.077 4.717 4.640 0.000 0.000 0.256 121 D C 1.082 177.409 176.300 0.046 0.000 1.193 121 D CA 0.010 54.042 54.000 0.055 0.000 0.881 121 D CB 1.100 41.960 40.800 0.101 0.000 1.143 121 D HN 0.535 nan 8.370 nan 0.000 0.473 122 K N 2.565 122.986 120.400 0.035 0.000 2.418 122 K HA -0.040 4.280 4.320 0.000 0.000 0.195 122 K C 1.065 177.687 176.600 0.036 0.000 1.035 122 K CA 0.542 56.846 56.287 0.028 0.000 1.003 122 K CB 0.086 32.597 32.500 0.018 0.000 0.793 122 K HN 0.278 nan 8.250 nan 0.000 0.494 123 K N 0.454 120.885 120.400 0.052 0.000 2.354 123 K HA 0.153 4.473 4.320 0.000 0.000 0.194 123 K C 0.122 176.770 176.600 0.081 0.000 1.038 123 K CA -0.340 55.984 56.287 0.061 0.000 1.052 123 K CB 0.364 32.900 32.500 0.059 0.000 0.861 123 K HN -0.126 nan 8.250 nan 0.000 0.535 124 V N 2.219 122.185 119.914 0.087 0.000 2.811 124 V HA 0.114 4.234 4.120 0.000 0.000 0.302 124 V C 1.000 177.130 176.094 0.061 0.000 1.063 124 V CA -0.159 62.188 62.300 0.079 0.000 1.088 124 V CB 1.066 32.929 31.823 0.067 0.000 0.982 124 V HN 0.345 nan 8.190 nan 0.000 0.485 125 R N 0.844 121.383 120.500 0.066 0.000 2.513 125 R HA 0.275 4.615 4.340 0.000 0.000 0.245 125 R C -0.376 175.982 176.300 0.096 0.000 0.908 125 R CA 0.158 56.301 56.100 0.072 0.000 1.023 125 R CB 1.205 31.555 30.300 0.084 0.000 1.338 125 R HN 0.767 nan 8.270 nan 0.000 0.575 126 T N 0.854 115.464 114.554 0.094 0.000 3.225 126 T HA 0.410 4.760 4.350 0.000 0.000 0.356 126 T C -1.134 173.609 174.700 0.073 0.000 1.460 126 T CA -0.518 61.656 62.100 0.123 0.000 1.126 126 T CB 2.207 71.190 68.868 0.191 0.000 1.321 126 T HN -0.042 nan 8.240 nan 0.000 0.478 127 I N 3.138 123.752 120.570 0.072 0.000 2.433 127 I HA 0.563 4.733 4.170 0.000 0.000 0.292 127 I C -0.593 175.565 176.117 0.068 0.000 1.001 127 I CA -0.956 60.371 61.300 0.045 0.000 1.119 127 I CB 1.726 39.744 38.000 0.031 0.000 1.289 127 I HN 0.471 nan 8.210 nan 0.000 0.438 128 I N 6.732 127.343 120.570 0.068 0.000 2.406 128 I HA 0.438 4.608 4.170 0.000 0.000 0.290 128 I C -0.478 175.706 176.117 0.111 0.000 0.999 128 I CA -0.517 60.846 61.300 0.105 0.000 1.124 128 I CB 1.838 39.925 38.000 0.145 0.000 1.289 128 I HN 0.355 nan 8.210 nan 0.000 0.441 129 I N 6.873 127.527 120.570 0.140 0.000 2.339 129 I HA 0.456 4.626 4.170 0.000 0.000 0.290 129 I C -0.198 176.060 176.117 0.234 0.000 0.994 129 I CA -0.502 60.882 61.300 0.140 0.000 1.191 129 I CB 1.313 39.405 38.000 0.154 0.000 1.343 129 I HN 0.659 nan 8.210 nan 0.000 0.458 130 R N 3.744 124.317 120.500 0.122 0.000 2.781 130 R HA 0.655 4.995 4.340 0.000 0.000 0.268 130 R C -1.224 175.039 176.300 -0.061 0.000 1.047 130 R CA -0.833 55.358 56.100 0.151 0.000 0.925 130 R CB 1.151 31.527 30.300 0.127 0.000 1.246 130 R HN 0.380 nan 8.270 nan 0.000 0.456 131 S N -0.970 114.711 115.700 -0.033 0.000 2.549 131 S HA 0.342 4.812 4.470 0.000 0.000 0.297 131 S C -0.497 174.049 174.600 -0.091 0.000 1.115 131 S CA -0.699 57.435 58.200 -0.111 0.000 1.059 131 S CB 1.172 64.320 63.200 -0.087 0.000 1.046 131 S HN 0.658 nan 8.310 nan 0.000 0.506 132 E N 2.219 122.355 120.200 -0.106 0.000 2.496 132 E HA 0.226 4.576 4.350 0.000 0.000 0.200 132 E C -0.970 175.591 176.600 -0.065 0.000 1.016 132 E CA -0.043 56.298 56.400 -0.098 0.000 0.962 132 E CB 0.890 30.529 29.700 -0.101 0.000 1.071 132 E HN 0.342 nan 8.360 nan 0.000 0.457 133 V N 2.662 122.544 119.914 -0.054 0.000 2.325 133 V HA 0.226 4.346 4.120 0.000 0.000 0.280 133 V C -2.401 173.686 176.094 -0.012 0.000 1.016 133 V CA -2.236 60.043 62.300 -0.036 0.000 0.818 133 V CB 1.036 32.829 31.823 -0.050 0.000 1.019 133 V HN 0.033 nan 8.190 nan 0.000 0.434 134 P HA 0.106 nan 4.420 nan 0.000 0.263 134 P C 1.132 178.444 177.300 0.020 0.000 1.175 134 P CA 1.663 64.771 63.100 0.012 0.000 0.761 134 P CB 0.492 32.198 31.700 0.010 0.000 0.794 135 G N 2.251 111.071 108.800 0.033 0.000 2.168 135 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 135 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 135 G C 0.062 174.989 174.900 0.045 0.000 0.977 135 G CA -0.095 45.027 45.100 0.036 0.000 0.659 135 G HN 0.527 nan 8.290 nan 0.000 0.533 136 I N -0.802 119.799 120.570 0.052 0.000 2.548 136 I HA 0.418 4.588 4.170 0.000 0.000 0.287 136 I C 0.677 176.852 176.117 0.097 0.000 1.103 136 I CA -1.033 60.302 61.300 0.058 0.000 1.049 136 I CB 1.471 39.475 38.000 0.007 0.000 1.232 136 I HN -0.022 nan 8.210 nan 0.000 0.429 137 F N 5.956 125.897 119.950 -0.015 0.000 2.208 137 F HA 0.347 4.873 4.527 -0.000 0.000 0.282 137 F C 0.599 176.386 175.800 -0.022 0.000 1.071 137 F CA 0.151 58.143 58.000 -0.014 0.000 1.228 137 F CB 0.598 39.595 39.000 -0.005 0.000 1.088 137 F HN 0.474 nan 8.300 nan 0.000 0.512 138 C N 0.696 120.010 119.300 0.023 0.000 3.135 138 C HA 0.612 5.072 4.460 0.000 0.000 0.428 138 C C 0.689 175.704 174.990 0.042 0.000 0.972 138 C CA -0.465 58.504 59.018 -0.081 0.000 1.218 138 C CB 0.066 27.678 27.740 -0.214 0.000 1.595 138 C HN 0.682 nan 8.230 nan 0.000 0.576 139 A N 3.755 126.579 122.820 0.006 0.000 2.235 139 A HA 0.574 4.894 4.320 0.000 0.000 0.208 139 A C 1.553 179.155 177.584 0.031 0.000 1.172 139 A CA 1.666 53.719 52.037 0.025 0.000 0.786 139 A CB -0.925 18.080 19.000 0.008 0.000 0.804 139 A HN 2.869 nan 8.150 nan 0.000 0.479 140 G N -1.455 107.361 108.800 0.027 0.000 2.615 140 G HA2 0.300 4.260 3.960 0.000 0.000 0.218 140 G HA3 0.300 4.260 3.960 0.000 0.000 0.218 140 G C 0.266 175.191 174.900 0.042 0.000 1.339 140 G CA -0.405 44.717 45.100 0.036 0.000 0.884 140 G HN 1.713 nan 8.290 nan 0.000 0.559 141 A N -0.044 122.817 122.820 0.068 0.000 2.565 141 A HA 0.432 4.752 4.320 0.000 0.000 0.237 141 A C 0.607 178.245 177.584 0.089 0.000 1.053 141 A CA 1.216 53.325 52.037 0.120 0.000 0.755 141 A CB 0.144 19.242 19.000 0.165 0.000 0.980 141 A HN 1.151 nan 8.150 nan 0.000 0.506 142 D N 2.125 122.581 120.400 0.093 0.000 2.358 142 D HA 0.056 4.696 4.640 0.000 0.000 0.258 142 D C 0.961 177.276 176.300 0.024 0.000 1.223 142 D CA 0.079 54.105 54.000 0.044 0.000 0.886 142 D CB 0.464 41.286 40.800 0.037 0.000 1.120 142 D HN 0.492 nan 8.370 nan 0.000 0.482 143 L N 4.283 125.518 121.223 0.019 0.000 2.362 143 L HA -0.112 4.228 4.340 0.000 0.000 0.219 143 L C 2.152 179.018 176.870 -0.007 0.000 1.134 143 L CA 0.749 55.595 54.840 0.010 0.000 0.807 143 L CB 0.074 42.142 42.059 0.015 0.000 0.927 143 L HN 0.312 nan 8.230 nan 0.000 0.447 144 K N 0.150 120.547 120.400 -0.005 0.000 1.991 144 K HA -0.151 4.169 4.320 0.000 0.000 0.207 144 K C 1.832 178.408 176.600 -0.041 0.000 1.045 144 K CA 1.502 57.782 56.287 -0.012 0.000 0.937 144 K CB -0.224 32.280 32.500 0.007 0.000 0.720 144 K HN 0.431 nan 8.250 nan 0.000 0.438 145 E N 0.424 120.586 120.200 -0.063 0.000 2.118 145 E HA -0.223 4.127 4.350 0.000 0.000 0.195 145 E C 2.137 178.629 176.600 -0.180 0.000 0.992 145 E CA 0.927 57.250 56.400 -0.129 0.000 0.804 145 E CB -0.088 29.504 29.700 -0.179 0.000 0.741 145 E HN 0.061 nan 8.360 nan 0.000 0.458 146 R N 1.439 121.846 120.500 -0.154 0.000 2.073 146 R HA -0.065 4.275 4.340 0.000 0.000 0.234 146 R C 2.034 178.285 176.300 -0.083 0.000 1.134 146 R CA 1.665 57.683 56.100 -0.137 0.000 0.952 146 R CB -0.785 29.481 30.300 -0.057 0.000 0.850 146 R HN 0.130 nan 8.270 nan 0.000 0.433 147 A N 0.202 122.991 122.820 -0.053 0.000 2.234 147 A HA -0.103 4.217 4.320 0.000 0.000 0.216 147 A C 1.068 178.627 177.584 -0.041 0.000 1.167 147 A CA 1.357 53.373 52.037 -0.035 0.000 0.698 147 A CB -0.307 18.680 19.000 -0.022 0.000 0.779 147 A HN 0.348 nan 8.150 nan 0.000 0.475 148 K N -0.640 119.723 120.400 -0.062 0.000 2.832 148 K HA 0.410 4.730 4.320 0.000 0.000 0.211 148 K C -0.620 175.936 176.600 -0.073 0.000 1.112 148 K CA -0.013 56.238 56.287 -0.059 0.000 1.108 148 K CB 0.389 32.854 32.500 -0.058 0.000 0.899 148 K HN 0.464 nan 8.250 nan 0.000 0.464 149 M N -0.171 119.385 119.600 -0.073 0.000 2.602 149 M HA 0.263 4.743 4.480 0.000 0.000 0.312 149 M C -0.161 176.116 176.300 -0.037 0.000 1.181 149 M CA -0.825 54.432 55.300 -0.072 0.000 0.910 149 M CB 2.163 34.699 32.600 -0.106 0.000 1.723 149 M HN -0.133 nan 8.290 nan 0.000 0.459 150 S N 0.226 115.911 115.700 -0.024 0.000 2.584 150 S HA 0.143 4.613 4.470 0.000 0.000 0.273 150 S C 1.240 175.839 174.600 -0.001 0.000 1.311 150 S CA -0.066 58.129 58.200 -0.010 0.000 1.034 150 S CB 0.905 64.102 63.200 -0.005 0.000 0.939 150 S HN 0.830 nan 8.310 nan 0.000 0.513 151 S N 3.040 118.742 115.700 0.003 0.000 2.420 151 S HA -0.153 4.318 4.470 0.000 0.000 0.237 151 S C 1.700 176.310 174.600 0.018 0.000 1.023 151 S CA 1.659 59.866 58.200 0.011 0.000 0.991 151 S CB -0.845 62.361 63.200 0.010 0.000 0.792 151 S HN 0.954 nan 8.310 nan 0.000 0.488 152 S N 0.317 116.027 115.700 0.016 0.000 2.593 152 S HA 0.209 4.679 4.470 0.000 0.000 0.217 152 S C 1.295 175.912 174.600 0.029 0.000 0.966 152 S CA 0.105 58.318 58.200 0.021 0.000 0.914 152 S CB -0.215 62.995 63.200 0.016 0.000 0.776 152 S HN 0.731 nan 8.310 nan 0.000 0.523 153 E N 0.543 120.761 120.200 0.029 0.000 2.330 153 E HA 0.121 4.471 4.350 0.000 0.000 0.200 153 E C 1.735 178.382 176.600 0.079 0.000 0.922 153 E CA 0.346 56.772 56.400 0.044 0.000 0.935 153 E CB 0.008 29.717 29.700 0.015 0.000 0.917 153 E HN 0.308 nan 8.360 nan 0.000 0.491 154 V N 1.585 121.536 119.914 0.061 0.000 2.252 154 V HA -0.278 3.842 4.120 0.000 0.000 0.249 154 V C 2.386 178.560 176.094 0.133 0.000 1.056 154 V CA 2.313 64.670 62.300 0.095 0.000 1.022 154 V CB -1.142 30.716 31.823 0.059 0.000 0.641 154 V HN 0.419 nan 8.190 nan 0.000 0.445 155 G N 0.508 109.360 108.800 0.086 0.000 2.514 155 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 155 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 155 G C -0.170 174.776 174.900 0.077 0.000 1.198 155 G CA 1.338 46.480 45.100 0.071 0.000 0.780 155 G HN 0.522 nan 8.290 nan 0.000 0.565 156 P HA -0.062 nan 4.420 nan 0.000 0.219 156 P C 1.455 178.812 177.300 0.095 0.000 1.146 156 P CA 0.545 63.688 63.100 0.072 0.000 0.808 156 P CB -0.064 31.678 31.700 0.071 0.000 0.779 157 F N 0.222 120.175 119.950 0.006 0.000 2.060 157 F HA -0.168 4.360 4.527 0.002 0.000 0.295 157 F C 2.043 177.846 175.800 0.006 0.000 1.120 157 F CA 1.344 59.347 58.000 0.006 0.000 1.205 157 F CB -0.982 38.022 39.000 0.006 0.000 0.986 157 F HN -0.335 nan 8.300 nan 0.000 0.470 158 V N -0.297 119.642 119.914 0.040 0.000 2.380 158 V HA -0.324 3.797 4.120 0.000 0.000 0.251 158 V C 2.479 178.509 176.094 -0.107 0.000 1.063 158 V CA 2.149 64.418 62.300 -0.053 0.000 1.055 158 V CB -1.058 30.801 31.823 0.060 0.000 0.657 158 V HN 0.383 nan 8.190 nan 0.000 0.455 159 S N -0.769 114.892 115.700 -0.064 0.000 2.402 159 S HA -0.179 4.291 4.470 0.000 0.000 0.229 159 S C 2.016 176.558 174.600 -0.097 0.000 1.021 159 S CA 1.414 59.580 58.200 -0.058 0.000 0.974 159 S CB -0.237 62.950 63.200 -0.023 0.000 0.800 159 S HN 0.492 nan 8.310 nan 0.000 0.484 160 K N 1.904 122.210 120.400 -0.157 0.000 2.097 160 K HA 0.136 4.456 4.320 0.000 0.000 0.205 160 K C 1.652 178.129 176.600 -0.204 0.000 1.050 160 K CA 1.058 57.241 56.287 -0.173 0.000 0.938 160 K CB -0.524 31.849 32.500 -0.213 0.000 0.718 160 K HN 0.338 nan 8.250 nan 0.000 0.442 161 I N 0.096 120.492 120.570 -0.289 0.000 2.142 161 I HA -0.274 3.896 4.170 0.000 0.000 0.240 161 I C 2.595 178.639 176.117 -0.121 0.000 1.078 161 I CA 1.341 62.504 61.300 -0.228 0.000 1.343 161 I CB -0.291 37.562 38.000 -0.245 0.000 1.046 161 I HN 0.210 nan 8.210 nan 0.000 0.405 162 R N 1.123 121.564 120.500 -0.098 0.000 2.103 162 R HA -0.234 4.106 4.340 0.000 0.000 0.242 162 R C 2.315 178.586 176.300 -0.048 0.000 1.142 162 R CA 1.890 57.956 56.100 -0.056 0.000 0.960 162 R CB -0.276 29.999 30.300 -0.041 0.000 0.858 162 R HN 0.397 nan 8.270 nan 0.000 0.439 163 A N -0.002 122.784 122.820 -0.056 0.000 1.873 163 A HA -0.083 4.237 4.320 0.000 0.000 0.215 163 A C 2.269 179.829 177.584 -0.040 0.000 1.186 163 A CA 1.539 53.550 52.037 -0.043 0.000 0.616 163 A CB -0.489 18.485 19.000 -0.043 0.000 0.823 163 A HN 0.227 nan 8.150 nan 0.000 0.442 164 V N 0.307 120.189 119.914 -0.054 0.000 2.307 164 V HA -0.257 3.864 4.120 0.000 0.000 0.245 164 V C 2.414 178.490 176.094 -0.030 0.000 1.045 164 V CA 1.943 64.218 62.300 -0.043 0.000 1.024 164 V CB -0.729 31.060 31.823 -0.057 0.000 0.651 164 V HN 0.562 nan 8.190 nan 0.000 0.449 165 I N 0.751 121.301 120.570 -0.033 0.000 2.248 165 I HA -0.293 3.878 4.170 0.000 0.000 0.248 165 I C 2.349 178.461 176.117 -0.008 0.000 1.107 165 I CA 2.056 63.347 61.300 -0.015 0.000 1.373 165 I CB -0.460 37.532 38.000 -0.014 0.000 1.055 165 I HN 0.409 nan 8.210 nan 0.000 0.418 166 N N 0.625 119.316 118.700 -0.015 0.000 2.331 166 N HA -0.167 4.573 4.740 0.000 0.000 0.180 166 N C 1.404 176.910 175.510 -0.007 0.000 1.019 166 N CA 1.049 54.093 53.050 -0.010 0.000 0.881 166 N CB 0.036 38.516 38.487 -0.013 0.000 0.972 166 N HN 0.197 nan 8.380 nan 0.000 0.435 167 D N 0.000 120.395 120.400 -0.010 0.000 2.183 167 D HA -0.047 4.593 4.640 0.000 0.000 0.203 167 D C 1.836 178.135 176.300 -0.001 0.000 0.969 167 D CA 0.606 54.602 54.000 -0.007 0.000 0.842 167 D CB 0.012 40.806 40.800 -0.009 0.000 0.957 167 D HN 0.409 nan 8.370 nan 0.000 0.484 168 I N 1.245 121.815 120.570 0.001 0.000 2.252 168 I HA -0.227 3.943 4.170 0.000 0.000 0.245 168 I C 2.470 178.595 176.117 0.013 0.000 1.102 168 I CA 0.793 62.099 61.300 0.010 0.000 1.385 168 I CB -0.154 37.856 38.000 0.017 0.000 1.064 168 I HN -0.089 nan 8.210 nan 0.000 0.414 169 A N 0.682 123.508 122.820 0.010 0.000 1.978 169 A HA -0.178 4.142 4.320 0.000 0.000 0.220 169 A C 1.778 179.365 177.584 0.004 0.000 1.170 169 A CA 1.632 53.674 52.037 0.008 0.000 0.636 169 A CB -0.509 18.494 19.000 0.004 0.000 0.810 169 A HN 0.445 nan 8.150 nan 0.000 0.448 170 N N -0.092 118.609 118.700 0.002 0.000 2.314 170 N HA 0.180 4.920 4.740 0.000 0.000 0.200 170 N C -0.246 175.264 175.510 0.001 0.000 1.135 170 N CA -0.026 53.024 53.050 -0.001 0.000 0.835 170 N CB 0.032 38.518 38.487 -0.003 0.000 0.989 170 N HN 0.427 nan 8.380 nan 0.000 0.478 171 L N 1.622 122.848 121.223 0.005 0.000 2.514 171 L HA 0.020 4.360 4.340 0.000 0.000 0.280 171 L C -0.929 175.943 176.870 0.003 0.000 1.223 171 L CA -0.977 53.868 54.840 0.008 0.000 0.864 171 L CB 0.518 42.586 42.059 0.015 0.000 1.118 171 L HN -0.105 nan 8.230 nan 0.000 0.494 172 P HA -0.108 nan 4.420 nan 0.000 0.220 172 P C -0.059 177.236 177.300 -0.009 0.000 1.148 172 P CA 0.729 63.826 63.100 -0.004 0.000 0.803 172 P CB 0.055 31.754 31.700 -0.001 0.000 0.782 173 V N -6.825 113.090 119.914 0.002 0.000 3.177 173 V HA 0.661 4.781 4.120 0.000 0.000 0.319 173 V C -2.840 173.259 176.094 0.009 0.000 1.125 173 V CA -3.298 59.004 62.300 0.002 0.000 1.029 173 V CB 0.848 32.686 31.823 0.025 0.000 1.119 173 V HN -0.336 nan 8.190 nan 0.000 0.452 174 P HA 0.244 nan 4.420 nan 0.000 0.265 174 P C -0.410 176.959 177.300 0.115 0.000 1.193 174 P CA 0.537 63.657 63.100 0.034 0.000 0.765 174 P CB 0.263 31.958 31.700 -0.008 0.000 0.823 175 T N 1.215 115.834 114.554 0.107 0.000 2.841 175 T HA 0.772 5.122 4.350 0.000 0.000 0.283 175 T C -0.396 174.379 174.700 0.125 0.000 1.000 175 T CA -0.750 61.413 62.100 0.105 0.000 0.977 175 T CB 0.663 69.573 68.868 0.070 0.000 0.979 175 T HN 0.111 nan 8.240 nan 0.000 0.446 176 I N 1.837 122.477 120.570 0.118 0.000 2.545 176 I HA 0.643 4.813 4.170 0.000 0.000 0.292 176 I C -0.050 176.127 176.117 0.099 0.000 1.040 176 I CA -1.457 59.905 61.300 0.103 0.000 1.068 176 I CB 2.114 40.159 38.000 0.076 0.000 1.251 176 I HN 0.909 nan 8.210 nan 0.000 0.424 177 A N 4.605 127.470 122.820 0.076 0.000 2.260 177 A HA 0.817 5.137 4.320 0.000 0.000 0.314 177 A C -0.101 177.493 177.584 0.018 0.000 1.257 177 A CA -0.517 51.563 52.037 0.073 0.000 0.871 177 A CB 0.875 19.867 19.000 -0.012 0.000 1.166 177 A HN 0.806 nan 8.150 nan 0.000 0.522 178 A N 3.777 126.663 122.820 0.110 0.000 2.341 178 A HA 0.591 4.912 4.320 0.000 0.000 0.326 178 A C -0.229 177.373 177.584 0.029 0.000 1.402 178 A CA -0.303 51.792 52.037 0.097 0.000 0.957 178 A CB -0.447 18.690 19.000 0.227 0.000 1.151 178 A HN 0.733 nan 8.150 nan 0.000 0.533 179 I N 2.634 123.111 120.570 -0.155 0.000 2.276 179 I HA 0.171 4.342 4.170 0.000 0.000 0.290 179 I C -0.238 175.855 176.117 -0.041 0.000 1.109 179 I CA -0.159 60.985 61.300 -0.260 0.000 1.229 179 I CB 0.837 38.585 38.000 -0.419 0.000 1.452 179 I HN 0.525 nan 8.210 nan 0.000 0.497 180 D N 4.751 125.196 120.400 0.075 0.000 2.368 180 D HA 0.269 4.909 4.640 0.000 0.000 0.218 180 D C 0.708 177.053 176.300 0.075 0.000 1.112 180 D CA 0.290 54.333 54.000 0.073 0.000 0.834 180 D CB 1.337 42.193 40.800 0.093 0.000 0.953 180 D HN 0.715 nan 8.370 nan 0.000 0.505 181 G N 0.016 108.873 108.800 0.095 0.000 2.650 181 G HA2 0.331 4.292 3.960 0.000 0.000 0.310 181 G HA3 0.331 4.292 3.960 0.000 0.000 0.310 181 G C -1.484 173.476 174.900 0.101 0.000 1.270 181 G CA -0.787 44.370 45.100 0.094 0.000 0.810 181 G HN 0.078 nan 8.290 nan 0.000 0.493 182 L N 1.106 122.387 121.223 0.097 0.000 2.513 182 L HA 0.578 4.918 4.340 0.000 0.000 0.272 182 L C 0.498 177.460 176.870 0.153 0.000 1.187 182 L CA 0.350 55.243 54.840 0.089 0.000 0.895 182 L CB 0.521 42.618 42.059 0.063 0.000 1.147 182 L HN 0.965 nan 8.230 nan 0.000 0.483 183 A N 7.405 130.294 122.820 0.115 0.000 2.483 183 A HA 0.650 4.970 4.320 0.000 0.000 0.308 183 A C -1.011 176.628 177.584 0.092 0.000 1.291 183 A CA -0.514 51.621 52.037 0.163 0.000 0.774 183 A CB 0.182 19.216 19.000 0.057 0.000 1.134 183 A HN 0.681 nan 8.150 nan 0.000 0.471 184 L N 2.117 123.395 121.223 0.092 0.000 2.342 184 L HA 0.701 5.041 4.340 0.000 0.000 0.271 184 L C 1.346 178.251 176.870 0.059 0.000 1.008 184 L CA -0.036 54.840 54.840 0.059 0.000 0.818 184 L CB 1.857 43.944 42.059 0.047 0.000 1.296 184 L HN 1.054 nan 8.230 nan 0.000 0.427 185 G N 2.042 110.869 108.800 0.045 0.000 2.685 185 G HA2 -0.377 3.583 3.960 0.000 0.000 0.329 185 G HA3 -0.377 3.583 3.960 0.000 0.000 0.329 185 G C 0.963 175.891 174.900 0.047 0.000 1.271 185 G CA 0.556 45.681 45.100 0.042 0.000 1.003 185 G HN 0.993 nan 8.290 nan 0.000 0.549 186 G N 0.515 109.341 108.800 0.044 0.000 2.499 186 G HA2 0.166 4.126 3.960 0.000 0.000 0.221 186 G HA3 0.166 4.126 3.960 0.000 0.000 0.221 186 G C 1.759 176.698 174.900 0.065 0.000 1.109 186 G CA 1.930 47.053 45.100 0.038 0.000 0.749 186 G HN 1.667 nan 8.290 nan 0.000 0.568 187 G N 0.639 109.495 108.800 0.094 0.000 2.394 187 G HA2 -0.068 3.892 3.960 0.000 0.000 0.215 187 G HA3 -0.068 3.892 3.960 0.000 0.000 0.215 187 G C 1.660 176.718 174.900 0.263 0.000 1.165 187 G CA 0.918 46.132 45.100 0.189 0.000 0.784 187 G HN 0.394 nan 8.290 nan 0.000 0.535 188 L N 0.653 121.959 121.223 0.139 0.000 2.109 188 L HA 0.159 4.499 4.340 0.000 0.000 0.207 188 L C 2.498 179.403 176.870 0.057 0.000 1.086 188 L CA 1.775 56.655 54.840 0.066 0.000 0.760 188 L CB -0.607 41.467 42.059 0.025 0.000 0.910 188 L HN 0.323 nan 8.230 nan 0.000 0.437 189 E N -0.492 119.743 120.200 0.058 0.000 2.153 189 E HA -0.246 4.104 4.350 0.000 0.000 0.194 189 E C 2.241 178.874 176.600 0.055 0.000 0.988 189 E CA 1.406 57.830 56.400 0.040 0.000 0.811 189 E CB -0.251 29.465 29.700 0.026 0.000 0.746 189 E HN 0.577 nan 8.360 nan 0.000 0.466 190 L N 0.367 121.648 121.223 0.097 0.000 2.056 190 L HA -0.131 4.209 4.340 0.000 0.000 0.207 190 L C 2.345 179.298 176.870 0.139 0.000 1.078 190 L CA 1.311 56.220 54.840 0.115 0.000 0.749 190 L CB -0.221 41.926 42.059 0.145 0.000 0.901 190 L HN 0.101 nan 8.230 nan 0.000 0.433 191 A N 0.020 122.937 122.820 0.162 0.000 1.933 191 A HA -0.178 4.142 4.320 0.000 0.000 0.218 191 A C 2.157 179.753 177.584 0.019 0.000 1.175 191 A CA 1.583 53.654 52.037 0.056 0.000 0.628 191 A CB -0.775 18.147 19.000 -0.130 0.000 0.814 191 A HN 0.523 nan 8.150 nan 0.000 0.444 192 L N -0.905 120.328 121.223 0.017 0.000 2.141 192 L HA -0.156 4.184 4.340 0.000 0.000 0.209 192 L C 2.896 179.775 176.870 0.014 0.000 1.094 192 L CA 0.861 55.704 54.840 0.005 0.000 0.763 192 L CB -0.379 41.680 42.059 0.000 0.000 0.908 192 L HN 0.431 nan 8.230 nan 0.000 0.437 193 A N -1.285 121.551 122.820 0.028 0.000 2.168 193 A HA -0.059 4.261 4.320 0.000 0.000 0.215 193 A C 1.193 178.795 177.584 0.031 0.000 1.152 193 A CA 0.236 52.288 52.037 0.025 0.000 0.716 193 A CB -0.730 18.287 19.000 0.027 0.000 0.794 193 A HN 0.437 nan 8.150 nan 0.000 0.465 194 C N 0.181 119.505 119.300 0.042 0.000 2.520 194 C HA 0.258 4.718 4.460 0.000 0.000 0.376 194 C C 1.378 176.392 174.990 0.039 0.000 1.268 194 C CA -0.544 58.504 59.018 0.049 0.000 2.414 194 C CB 0.571 28.351 27.740 0.067 0.000 2.521 194 C HN 0.601 nan 8.230 nan 0.000 0.618 195 D N 0.496 120.925 120.400 0.048 0.000 2.117 195 D HA 0.053 4.693 4.640 0.000 0.000 0.198 195 D C 0.326 176.659 176.300 0.055 0.000 0.982 195 D CA 1.540 55.565 54.000 0.042 0.000 0.828 195 D CB 0.146 40.971 40.800 0.042 0.000 0.967 195 D HN 0.502 nan 8.370 nan 0.000 0.464 196 I N -0.245 120.374 120.570 0.082 0.000 2.686 196 I HA 0.342 4.512 4.170 0.000 0.000 0.295 196 I C -0.359 175.799 176.117 0.069 0.000 1.114 196 I CA -0.824 60.532 61.300 0.093 0.000 1.038 196 I CB 2.642 40.743 38.000 0.169 0.000 1.238 196 I HN -0.434 nan 8.210 nan 0.000 0.420 197 R N 3.770 124.298 120.500 0.045 0.000 2.494 197 R HA 0.703 5.043 4.340 0.000 0.000 0.305 197 R C -1.167 175.153 176.300 0.034 0.000 0.959 197 R CA -0.755 55.347 56.100 0.003 0.000 0.864 197 R CB 2.507 32.778 30.300 -0.048 0.000 1.159 197 R HN 0.499 nan 8.270 nan 0.000 0.446 198 V N -0.346 119.578 119.914 0.016 0.000 2.540 198 V HA 0.996 5.116 4.120 0.000 0.000 0.302 198 V C -0.687 175.396 176.094 -0.018 0.000 1.035 198 V CA -0.602 61.724 62.300 0.043 0.000 0.873 198 V CB 1.627 33.472 31.823 0.037 0.000 0.992 198 V HN 0.880 nan 8.190 nan 0.000 0.428 199 A N 3.735 126.549 122.820 -0.010 0.000 2.556 199 A HA 1.029 5.349 4.320 0.000 0.000 0.294 199 A C -0.079 177.499 177.584 -0.009 0.000 1.091 199 A CA -0.460 51.557 52.037 -0.034 0.000 0.704 199 A CB 1.652 20.610 19.000 -0.070 0.000 1.300 199 A HN 2.333 nan 8.150 nan 0.000 0.406 200 A N 0.303 123.119 122.820 -0.007 0.000 2.316 200 A HA 0.546 4.866 4.320 0.000 0.000 0.284 200 A C 1.375 178.958 177.584 -0.002 0.000 1.115 200 A CA 0.312 52.352 52.037 0.004 0.000 0.812 200 A CB 0.087 19.095 19.000 0.013 0.000 1.064 200 A HN 2.009 nan 8.150 nan 0.000 0.489 201 S N 0.725 116.426 115.700 0.001 0.000 2.442 201 S HA -0.160 4.310 4.470 0.000 0.000 0.236 201 S C 1.552 176.151 174.600 -0.001 0.000 1.007 201 S CA 1.566 59.765 58.200 -0.001 0.000 0.965 201 S CB -0.555 62.645 63.200 0.001 0.000 0.773 201 S HN 1.400 nan 8.310 nan 0.000 0.504 202 S N 1.130 116.832 115.700 0.003 0.000 2.548 202 S HA 0.560 5.030 4.470 0.000 0.000 0.215 202 S C 0.745 175.348 174.600 0.006 0.000 0.976 202 S CA -0.071 58.133 58.200 0.006 0.000 0.908 202 S CB -0.415 62.791 63.200 0.009 0.000 0.781 202 S HN 0.748 nan 8.310 nan 0.000 0.519 203 A N 2.350 125.172 122.820 0.002 0.000 2.425 203 A HA 0.524 4.844 4.320 0.000 0.000 0.249 203 A C 0.243 177.825 177.584 -0.003 0.000 1.084 203 A CA -0.326 51.713 52.037 0.002 0.000 0.781 203 A CB 0.335 19.328 19.000 -0.011 0.000 1.019 203 A HN 0.294 nan 8.150 nan 0.000 0.490 204 K N 1.617 122.020 120.400 0.005 0.000 2.156 204 K HA 0.717 5.037 4.320 0.000 0.000 0.254 204 K C -0.407 176.195 176.600 0.002 0.000 0.950 204 K CA -0.190 56.100 56.287 0.004 0.000 0.849 204 K CB 1.721 34.228 32.500 0.013 0.000 1.100 204 K HN 0.933 nan 8.250 nan 0.000 0.434 205 M N -1.664 117.934 119.600 -0.003 0.000 2.490 205 M HA 0.693 5.173 4.480 0.000 0.000 0.286 205 M C -0.741 175.558 176.300 -0.002 0.000 1.185 205 M CA -0.747 54.550 55.300 -0.005 0.000 0.912 205 M CB 2.399 34.979 32.600 -0.033 0.000 1.744 205 M HN 0.629 nan 8.290 nan 0.000 0.494 206 G N 1.640 110.443 108.800 0.006 0.000 2.349 206 G HA2 0.540 4.500 3.960 0.000 0.000 0.294 206 G HA3 0.540 4.500 3.960 0.000 0.000 0.294 206 G C -2.468 172.440 174.900 0.013 0.000 1.380 206 G CA -1.093 44.010 45.100 0.005 0.000 0.811 206 G HN 0.816 nan 8.290 nan 0.000 0.519 207 L N 1.603 122.832 121.223 0.010 0.000 2.401 207 L HA 0.381 4.722 4.340 0.000 0.000 0.263 207 L C 0.977 177.860 176.870 0.023 0.000 1.004 207 L CA -0.879 53.970 54.840 0.016 0.000 0.881 207 L CB 1.740 43.802 42.059 0.006 0.000 1.219 207 L HN 0.607 nan 8.230 nan 0.000 0.441 208 V N -1.622 118.309 119.914 0.029 0.000 3.342 208 V HA 0.179 4.299 4.120 0.000 0.000 0.322 208 V C 1.387 177.504 176.094 0.038 0.000 1.370 208 V CA 0.099 62.419 62.300 0.033 0.000 1.170 208 V CB 0.081 31.922 31.823 0.030 0.000 1.101 208 V HN 0.611 nan 8.190 nan 0.000 0.442 209 E N 2.437 122.660 120.200 0.039 0.000 2.070 209 E HA -0.206 4.144 4.350 0.000 0.000 0.197 209 E C 2.434 179.062 176.600 0.046 0.000 1.004 209 E CA 2.586 59.011 56.400 0.042 0.000 0.805 209 E CB -0.836 28.889 29.700 0.042 0.000 0.744 209 E HN 0.913 nan 8.360 nan 0.000 0.451 210 T N -0.746 113.842 114.554 0.057 0.000 2.778 210 T HA -0.209 4.141 4.350 0.000 0.000 0.269 210 T C 1.633 176.360 174.700 0.046 0.000 1.050 210 T CA 1.355 63.492 62.100 0.062 0.000 1.137 210 T CB -0.198 68.728 68.868 0.096 0.000 0.860 210 T HN 0.076 nan 8.240 nan 0.000 0.468 211 K N 0.612 121.037 120.400 0.042 0.000 2.280 211 K HA 0.137 4.457 4.320 0.000 0.000 0.202 211 K C 1.479 178.095 176.600 0.026 0.000 1.047 211 K CA 0.788 57.094 56.287 0.032 0.000 0.942 211 K CB -0.195 32.323 32.500 0.030 0.000 0.739 211 K HN 0.425 nan 8.250 nan 0.000 0.457 212 L N 0.049 121.289 121.223 0.029 0.000 2.818 212 L HA 0.242 4.582 4.340 0.000 0.000 0.243 212 L C 0.266 177.151 176.870 0.025 0.000 1.185 212 L CA -0.276 54.580 54.840 0.025 0.000 0.988 212 L CB 0.384 42.459 42.059 0.027 0.000 1.292 212 L HN 0.058 nan 8.230 nan 0.000 0.519 213 A N 0.919 123.755 122.820 0.026 0.000 2.869 213 A HA -0.219 4.101 4.320 0.000 0.000 0.280 213 A C 0.329 177.930 177.584 0.029 0.000 1.458 213 A CA 1.501 53.553 52.037 0.024 0.000 0.776 213 A CB -2.449 16.561 19.000 0.017 0.000 1.028 213 A HN 0.594 nan 8.150 nan 0.000 0.547 214 I N -3.523 117.069 120.570 0.035 0.000 3.343 214 I HA 0.942 5.112 4.170 0.000 0.000 0.315 214 I C 0.036 176.181 176.117 0.046 0.000 1.153 214 I CA -1.339 59.984 61.300 0.039 0.000 0.952 214 I CB 1.997 40.021 38.000 0.039 0.000 1.287 214 I HN 0.550 nan 8.210 nan 0.000 0.472 215 I N -1.862 118.735 120.570 0.045 0.000 3.108 215 I HA 0.733 4.903 4.170 0.000 0.000 0.312 215 I C -2.788 173.352 176.117 0.038 0.000 1.095 215 I CA -2.617 58.711 61.300 0.048 0.000 1.000 215 I CB 1.832 39.863 38.000 0.051 0.000 1.229 215 I HN 0.270 nan 8.210 nan 0.000 0.454 216 P HA 0.160 nan 4.420 nan 0.000 0.264 216 P C 0.258 177.571 177.300 0.021 0.000 1.193 216 P CA 0.216 63.330 63.100 0.024 0.000 0.763 216 P CB 0.738 32.446 31.700 0.013 0.000 0.810 217 G N 2.091 110.903 108.800 0.020 0.000 3.228 217 G HA2 0.210 4.170 3.960 0.000 0.000 0.245 217 G HA3 0.210 4.170 3.960 0.000 0.000 0.245 217 G C 0.929 175.827 174.900 -0.003 0.000 1.051 217 G CA -0.000 45.108 45.100 0.013 0.000 0.809 217 G HN 0.610 nan 8.290 nan 0.000 0.531 218 G N -0.385 108.414 108.800 -0.002 0.000 3.605 218 G HA2 0.434 4.394 3.960 0.000 0.000 0.277 218 G HA3 0.434 4.394 3.960 0.000 0.000 0.277 218 G C 1.069 175.964 174.900 -0.008 0.000 1.093 218 G CA 0.169 45.261 45.100 -0.013 0.000 0.821 218 G HN 1.212 nan 8.290 nan 0.000 0.532 219 G N -0.998 107.799 108.800 -0.005 0.000 2.179 219 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 219 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 219 G C 1.387 176.284 174.900 -0.005 0.000 0.990 219 G CA 0.449 45.546 45.100 -0.005 0.000 0.646 219 G HN 0.970 nan 8.290 nan 0.000 0.517 220 G N 0.770 109.568 108.800 -0.002 0.000 2.469 220 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 220 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 220 G C 1.952 176.842 174.900 -0.016 0.000 1.136 220 G CA 2.625 47.720 45.100 -0.007 0.000 0.759 220 G HN 1.579 nan 8.290 nan 0.000 0.562 221 T N -2.302 112.244 114.554 -0.012 0.000 3.007 221 T HA -0.010 4.340 4.350 0.000 0.000 0.270 221 T C 2.090 176.778 174.700 -0.021 0.000 1.107 221 T CA 1.516 63.605 62.100 -0.018 0.000 1.118 221 T CB 0.010 68.875 68.868 -0.004 0.000 0.889 221 T HN 0.251 nan 8.240 nan 0.000 0.506 222 Q N 0.715 120.505 119.800 -0.016 0.000 2.387 222 Q HA 0.297 4.637 4.340 0.000 0.000 0.208 222 Q C 2.595 178.584 176.000 -0.019 0.000 0.935 222 Q CA 0.588 56.382 55.803 -0.016 0.000 0.891 222 Q CB -0.110 28.622 28.738 -0.010 0.000 1.007 222 Q HN 0.533 nan 8.270 nan 0.000 0.548 223 R N 0.374 120.864 120.500 -0.017 0.000 2.090 223 R HA -0.002 4.338 4.340 0.000 0.000 0.228 223 R C 2.268 178.553 176.300 -0.024 0.000 1.110 223 R CA 0.522 56.612 56.100 -0.017 0.000 0.973 223 R CB -0.250 30.044 30.300 -0.011 0.000 0.869 223 R HN 0.068 nan 8.270 nan 0.000 0.440 224 L N 1.813 123.018 121.223 -0.029 0.000 1.994 224 L HA -0.061 4.279 4.340 0.000 0.000 0.208 224 L C -1.015 175.827 176.870 -0.046 0.000 1.071 224 L CA 1.954 56.771 54.840 -0.038 0.000 0.745 224 L CB -0.927 41.105 42.059 -0.045 0.000 0.892 224 L HN -0.007 nan 8.230 nan 0.000 0.431 225 P HA -0.137 nan 4.420 nan 0.000 0.217 225 P C 1.419 178.695 177.300 -0.039 0.000 1.150 225 P CA 1.556 64.624 63.100 -0.053 0.000 0.832 225 P CB -0.064 31.603 31.700 -0.054 0.000 0.787 226 R N -0.702 119.779 120.500 -0.032 0.000 2.115 226 R HA 0.025 4.366 4.340 0.000 0.000 0.230 226 R C 2.191 178.475 176.300 -0.026 0.000 1.111 226 R CA 1.381 57.466 56.100 -0.026 0.000 0.976 226 R CB -0.721 29.567 30.300 -0.021 0.000 0.870 226 R HN 0.163 nan 8.270 nan 0.000 0.445 227 A N 1.179 123.982 122.820 -0.029 0.000 1.903 227 A HA -0.011 4.309 4.320 0.000 0.000 0.213 227 A C 1.928 179.492 177.584 -0.033 0.000 1.185 227 A CA 0.928 52.947 52.037 -0.029 0.000 0.628 227 A CB -0.117 18.865 19.000 -0.029 0.000 0.830 227 A HN 0.420 nan 8.150 nan 0.000 0.446 228 I N -4.938 115.609 120.570 -0.037 0.000 4.081 228 I HA 0.560 4.730 4.170 0.000 0.000 0.333 228 I C 0.613 176.706 176.117 -0.039 0.000 1.413 228 I CA 0.173 61.450 61.300 -0.039 0.000 1.110 228 I CB 0.188 38.163 38.000 -0.042 0.000 1.082 228 I HN 0.427 nan 8.210 nan 0.000 0.402 229 G N 1.863 110.639 108.800 -0.039 0.000 2.675 229 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 229 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 229 G C -0.142 174.728 174.900 -0.050 0.000 1.215 229 G CA 0.015 45.092 45.100 -0.039 0.000 0.777 229 G HN 0.274 nan 8.290 nan 0.000 0.638 230 M N 1.009 120.581 119.600 -0.046 0.000 2.067 230 M HA -0.048 4.432 4.480 0.000 0.000 0.260 230 M C 2.785 179.037 176.300 -0.080 0.000 1.069 230 M CA 3.000 58.264 55.300 -0.060 0.000 1.117 230 M CB -0.416 32.160 32.600 -0.040 0.000 1.334 230 M HN 0.968 nan 8.290 nan 0.000 0.407 231 S N 0.444 116.110 115.700 -0.056 0.000 2.359 231 S HA -0.161 4.310 4.470 0.000 0.000 0.224 231 S C 1.781 176.334 174.600 -0.078 0.000 1.035 231 S CA 1.597 59.764 58.200 -0.056 0.000 1.018 231 S CB -0.516 62.669 63.200 -0.025 0.000 0.876 231 S HN 0.552 nan 8.310 nan 0.000 0.448 232 L N 0.849 122.032 121.223 -0.066 0.000 2.093 232 L HA -0.020 4.320 4.340 0.000 0.000 0.208 232 L C 2.906 179.716 176.870 -0.100 0.000 1.085 232 L CA 1.073 55.873 54.840 -0.067 0.000 0.755 232 L CB -0.671 41.358 42.059 -0.049 0.000 0.904 232 L HN 0.400 nan 8.230 nan 0.000 0.435 233 A N 0.191 122.943 122.820 -0.114 0.000 1.902 233 A HA -0.210 4.110 4.320 0.000 0.000 0.217 233 A C 2.345 179.784 177.584 -0.241 0.000 1.181 233 A CA 1.609 53.563 52.037 -0.138 0.000 0.623 233 A CB -0.294 18.636 19.000 -0.116 0.000 0.818 233 A HN 0.297 nan 8.150 nan 0.000 0.443 234 K N -0.696 119.502 120.400 -0.336 0.000 2.025 234 K HA -0.153 4.167 4.320 0.000 0.000 0.207 234 K C 2.147 178.340 176.600 -0.678 0.000 1.049 234 K CA 1.457 57.306 56.287 -0.730 0.000 0.933 234 K CB -0.145 31.941 32.500 -0.690 0.000 0.714 234 K HN 0.666 nan 8.250 nan 0.000 0.438 235 E N 1.045 121.081 120.200 -0.274 0.000 2.085 235 E HA -0.196 4.154 4.350 0.000 0.000 0.194 235 E C 1.980 178.548 176.600 -0.054 0.000 0.994 235 E CA 0.990 57.344 56.400 -0.077 0.000 0.801 235 E CB 0.038 29.724 29.700 -0.023 0.000 0.743 235 E HN 0.205 nan 8.360 nan 0.000 0.453 236 L N 0.407 121.577 121.223 -0.089 0.000 2.056 236 L HA -0.179 4.161 4.340 0.000 0.000 0.207 236 L C 2.513 179.360 176.870 -0.039 0.000 1.078 236 L CA 0.944 55.755 54.840 -0.049 0.000 0.749 236 L CB -0.347 41.679 42.059 -0.055 0.000 0.901 236 L HN 0.249 nan 8.230 nan 0.000 0.433 237 I N -1.086 119.420 120.570 -0.106 0.000 2.286 237 I HA -0.268 3.902 4.170 0.000 0.000 0.245 237 I C 2.393 178.570 176.117 0.101 0.000 1.104 237 I CA 1.388 62.657 61.300 -0.051 0.000 1.397 237 I CB -0.302 37.623 38.000 -0.125 0.000 1.072 237 I HN 0.121 nan 8.210 nan 0.000 0.417 238 F N 0.989 120.941 119.950 0.004 0.000 2.134 238 F HA -0.226 4.302 4.527 0.000 0.000 0.299 238 F C 2.836 178.638 175.800 0.004 0.000 1.097 238 F CA 1.135 59.137 58.000 0.004 0.000 1.264 238 F CB -0.260 38.742 39.000 0.003 0.000 1.001 238 F HN 0.181 nan 8.300 nan 0.000 0.479 239 S N 0.067 115.885 115.700 0.197 0.000 2.501 239 S HA 0.331 4.801 4.470 0.000 0.000 0.220 239 S C 1.274 175.918 174.600 0.074 0.000 0.997 239 S CA 0.246 58.512 58.200 0.109 0.000 0.919 239 S CB 0.297 63.545 63.200 0.080 0.000 0.778 239 S HN 0.428 nan 8.310 nan 0.000 0.523 240 A N 0.898 123.759 122.820 0.069 0.000 2.869 240 A HA -0.223 4.097 4.320 0.000 0.000 0.280 240 A C 0.449 178.052 177.584 0.032 0.000 1.458 240 A CA 0.924 52.990 52.037 0.047 0.000 0.776 240 A CB -2.527 16.502 19.000 0.049 0.000 1.028 240 A HN 0.739 nan 8.150 nan 0.000 0.547 241 R N -0.168 120.347 120.500 0.026 0.000 2.490 241 R HA 0.491 4.831 4.340 0.000 0.000 0.280 241 R C -0.276 176.030 176.300 0.010 0.000 1.077 241 R CA 0.070 56.181 56.100 0.017 0.000 1.065 241 R CB 0.646 30.954 30.300 0.014 0.000 1.003 241 R HN 0.358 nan 8.270 nan 0.000 0.470 242 V N 6.261 126.181 119.914 0.010 0.000 2.435 242 V HA 0.355 4.475 4.120 0.000 0.000 0.290 242 V C 0.133 176.228 176.094 0.002 0.000 1.030 242 V CA -0.660 61.644 62.300 0.007 0.000 0.881 242 V CB 1.503 33.333 31.823 0.011 0.000 0.983 242 V HN 0.657 nan 8.190 nan 0.000 0.445 243 L N 3.586 124.807 121.223 -0.004 0.000 2.332 243 L HA 0.662 5.002 4.340 0.000 0.000 0.269 243 L C -0.253 176.612 176.870 -0.009 0.000 1.016 243 L CA -0.849 53.987 54.840 -0.008 0.000 0.809 243 L CB 1.908 43.958 42.059 -0.015 0.000 1.280 243 L HN 0.784 nan 8.230 nan 0.000 0.447 244 D N -0.490 119.904 120.400 -0.009 0.000 2.440 244 D HA 0.284 4.924 4.640 0.000 0.000 0.258 244 D C 1.046 177.336 176.300 -0.016 0.000 1.092 244 D CA -0.371 53.623 54.000 -0.009 0.000 1.016 244 D CB 1.179 41.976 40.800 -0.004 0.000 1.141 244 D HN 0.525 nan 8.370 nan 0.000 0.552 245 G N -0.291 108.499 108.800 -0.017 0.000 2.476 245 G HA2 -0.387 3.573 3.960 0.000 0.000 0.218 245 G HA3 -0.387 3.573 3.960 0.000 0.000 0.218 245 G C 1.281 176.170 174.900 -0.019 0.000 1.164 245 G CA 1.178 46.265 45.100 -0.022 0.000 0.768 245 G HN 0.609 nan 8.290 nan 0.000 0.560 246 K N 0.519 120.911 120.400 -0.013 0.000 2.063 246 K HA -0.139 4.181 4.320 0.000 0.000 0.208 246 K C 2.420 179.011 176.600 -0.015 0.000 1.048 246 K CA 1.698 57.978 56.287 -0.012 0.000 0.928 246 K CB -0.174 32.322 32.500 -0.007 0.000 0.713 246 K HN 0.474 nan 8.250 nan 0.000 0.442 247 E N -0.105 120.086 120.200 -0.015 0.000 2.072 247 E HA -0.142 4.208 4.350 0.000 0.000 0.190 247 E C 2.025 178.611 176.600 -0.023 0.000 0.982 247 E CA 0.856 57.247 56.400 -0.016 0.000 0.803 247 E CB -0.121 29.571 29.700 -0.013 0.000 0.755 247 E HN 0.415 nan 8.360 nan 0.000 0.453 248 A N 1.823 124.627 122.820 -0.027 0.000 1.940 248 A HA -0.274 4.046 4.320 0.000 0.000 0.219 248 A C 2.094 179.654 177.584 -0.039 0.000 1.176 248 A CA 1.959 53.975 52.037 -0.035 0.000 0.631 248 A CB -0.362 18.613 19.000 -0.041 0.000 0.814 248 A HN 0.029 nan 8.150 nan 0.000 0.446 249 K N 0.119 120.498 120.400 -0.036 0.000 2.026 249 K HA 0.025 4.345 4.320 0.000 0.000 0.208 249 K C 2.049 178.626 176.600 -0.040 0.000 1.048 249 K CA 1.681 57.942 56.287 -0.043 0.000 0.929 249 K CB -0.653 31.826 32.500 -0.035 0.000 0.713 249 K HN 0.302 nan 8.250 nan 0.000 0.439 250 A N 0.391 123.193 122.820 -0.030 0.000 1.917 250 A HA -0.164 4.157 4.320 0.000 0.000 0.219 250 A C 2.140 179.707 177.584 -0.029 0.000 1.182 250 A CA 2.284 54.305 52.037 -0.026 0.000 0.633 250 A CB -1.067 17.921 19.000 -0.020 0.000 0.819 250 A HN 0.362 nan 8.150 nan 0.000 0.448 251 V N -3.561 116.335 119.914 -0.031 0.000 3.623 251 V HA 0.484 4.604 4.120 0.000 0.000 0.271 251 V C 1.418 177.489 176.094 -0.038 0.000 1.248 251 V CA 0.827 63.108 62.300 -0.032 0.000 1.156 251 V CB -0.964 30.840 31.823 -0.032 0.000 0.870 251 V HN 1.650 nan 8.190 nan 0.000 0.453 252 G N 0.551 109.325 108.800 -0.043 0.000 2.148 252 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 252 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 252 G C 0.453 175.323 174.900 -0.051 0.000 0.981 252 G CA 0.549 45.618 45.100 -0.050 0.000 0.670 252 G HN 0.677 nan 8.290 nan 0.000 0.528 253 L N 0.722 121.916 121.223 -0.049 0.000 2.141 253 L HA 0.384 4.724 4.340 0.000 0.000 0.209 253 L C 1.500 178.337 176.870 -0.054 0.000 1.094 253 L CA 2.063 56.873 54.840 -0.049 0.000 0.763 253 L CB -0.063 41.968 42.059 -0.047 0.000 0.908 253 L HN 0.684 nan 8.230 nan 0.000 0.437 254 I N -6.143 114.391 120.570 -0.061 0.000 2.892 254 I HA 0.383 4.553 4.170 0.000 0.000 0.306 254 I C 0.523 176.580 176.117 -0.101 0.000 1.078 254 I CA -0.569 60.692 61.300 -0.065 0.000 1.032 254 I CB 1.853 39.819 38.000 -0.056 0.000 1.229 254 I HN -0.329 nan 8.210 nan 0.000 0.435 255 S N 0.545 116.160 115.700 -0.141 0.000 2.486 255 S HA 0.236 4.706 4.470 0.000 0.000 0.220 255 S C 0.073 174.285 174.600 -0.646 0.000 1.011 255 S CA 0.279 58.265 58.200 -0.357 0.000 0.921 255 S CB -0.208 62.764 63.200 -0.379 0.000 0.785 255 S HN 0.599 nan 8.310 nan 0.000 0.517 256 H N -0.395 118.663 119.070 -0.021 0.000 2.771 256 H HA 0.601 5.157 4.556 -0.000 0.000 0.361 256 H C -1.249 174.062 175.328 -0.028 0.000 1.108 256 H CA -0.385 55.648 56.048 -0.024 0.000 1.201 256 H CB 1.673 31.419 29.762 -0.027 0.000 1.681 256 H HN 0.017 nan 8.280 nan 0.000 0.534 257 V N 4.720 124.681 119.914 0.080 0.000 2.876 257 V HA 0.657 4.778 4.120 0.000 0.000 0.312 257 V C -1.600 174.514 176.094 0.033 0.000 1.085 257 V CA -0.641 61.680 62.300 0.035 0.000 0.945 257 V CB 2.119 33.946 31.823 0.006 0.000 1.017 257 V HN 0.601 nan 8.190 nan 0.000 0.428 258 L N 2.883 124.118 121.223 0.019 0.000 2.720 258 L HA 0.763 5.103 4.340 0.000 0.000 0.261 258 L C -0.867 176.008 176.870 0.009 0.000 1.046 258 L CA -0.838 54.009 54.840 0.013 0.000 0.886 258 L CB 1.206 43.270 42.059 0.009 0.000 1.493 258 L HN 0.438 nan 8.230 nan 0.000 0.407 259 E N 0.977 121.181 120.200 0.007 0.000 2.313 259 E HA 0.281 4.631 4.350 0.000 0.000 0.276 259 E C -0.566 176.039 176.600 0.010 0.000 1.031 259 E CA -0.348 56.056 56.400 0.007 0.000 0.857 259 E CB 1.159 30.863 29.700 0.006 0.000 1.040 259 E HN 0.640 nan 8.360 nan 0.000 0.408 260 Q N 2.618 122.425 119.800 0.012 0.000 2.395 260 Q HA -0.001 4.339 4.340 0.000 0.000 0.271 260 Q C -0.320 175.689 176.000 0.016 0.000 1.026 260 Q CA 0.082 55.896 55.803 0.017 0.000 0.900 260 Q CB 0.435 29.184 28.738 0.019 0.000 1.266 260 Q HN 0.501 nan 8.270 nan 0.000 0.430 261 N N 0.736 119.448 118.700 0.020 0.000 2.566 261 N HA 0.091 4.831 4.740 0.000 0.000 0.299 261 N C 0.331 175.852 175.510 0.018 0.000 1.277 261 N CA 0.068 53.129 53.050 0.017 0.000 0.965 261 N CB 0.056 38.554 38.487 0.019 0.000 1.142 261 N HN 0.683 nan 8.380 nan 0.000 0.596 262 Q N -1.385 118.424 119.800 0.016 0.000 2.167 262 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 262 Q C 0.565 176.576 176.000 0.018 0.000 0.970 262 Q CA 1.074 56.886 55.803 0.015 0.000 0.855 262 Q CB -0.294 28.451 28.738 0.013 0.000 0.911 262 Q HN 0.593 nan 8.270 nan 0.000 0.438 263 E N 0.688 120.902 120.200 0.023 0.000 2.418 263 E HA -0.017 4.333 4.350 0.000 0.000 0.197 263 E C 0.855 177.472 176.600 0.029 0.000 1.026 263 E CA 0.774 57.190 56.400 0.026 0.000 0.862 263 E CB 0.126 29.847 29.700 0.036 0.000 0.799 263 E HN 0.658 nan 8.360 nan 0.000 0.518 264 G N 3.217 112.036 108.800 0.031 0.000 2.198 264 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 264 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 264 G C 0.083 175.012 174.900 0.048 0.000 1.025 264 G CA 0.725 45.845 45.100 0.034 0.000 0.769 264 G HN 0.383 nan 8.290 nan 0.000 0.507 265 D N -1.924 118.516 120.400 0.066 0.000 2.760 265 D HA 0.523 5.163 4.640 0.000 0.000 0.314 265 D C 1.486 177.862 176.300 0.128 0.000 1.464 265 D CA 0.746 54.813 54.000 0.112 0.000 0.797 265 D CB -0.197 40.682 40.800 0.132 0.000 1.149 265 D HN 0.561 nan 8.370 nan 0.000 0.455 266 A N 0.882 123.746 122.820 0.073 0.000 1.933 266 A HA 0.088 4.409 4.320 0.000 0.000 0.218 266 A C 2.351 179.956 177.584 0.034 0.000 1.175 266 A CA 1.919 53.981 52.037 0.043 0.000 0.628 266 A CB -0.610 18.404 19.000 0.024 0.000 0.814 266 A HN 0.408 nan 8.150 nan 0.000 0.444 267 A N -1.314 121.540 122.820 0.056 0.000 1.902 267 A HA -0.118 4.202 4.320 0.000 0.000 0.217 267 A C 2.139 179.758 177.584 0.058 0.000 1.181 267 A CA 1.724 53.786 52.037 0.043 0.000 0.623 267 A CB -0.865 18.163 19.000 0.048 0.000 0.818 267 A HN 0.750 nan 8.150 nan 0.000 0.443 268 Y N 0.877 121.176 120.300 -0.001 0.000 2.128 268 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 268 Y C 2.481 178.366 175.900 -0.025 0.000 1.154 268 Y CA 2.092 60.191 58.100 -0.002 0.000 1.149 268 Y CB -0.274 38.192 38.460 0.011 0.000 0.976 268 Y HN 0.193 nan 8.280 nan 0.000 0.505 269 R N 0.580 120.963 120.500 -0.196 0.000 2.094 269 R HA -0.200 4.140 4.340 0.000 0.000 0.239 269 R C 2.196 178.329 176.300 -0.280 0.000 1.137 269 R CA 1.800 57.730 56.100 -0.283 0.000 0.943 269 R CB -0.907 29.331 30.300 -0.103 0.000 0.850 269 R HN 0.254 nan 8.270 nan 0.000 0.433 270 K N 1.050 121.340 120.400 -0.184 0.000 2.009 270 K HA -0.085 4.235 4.320 0.000 0.000 0.210 270 K C 1.972 178.425 176.600 -0.244 0.000 1.049 270 K CA 1.982 58.154 56.287 -0.190 0.000 0.929 270 K CB -0.733 31.686 32.500 -0.136 0.000 0.714 270 K HN 0.137 nan 8.250 nan 0.000 0.440 271 A N 0.960 123.653 122.820 -0.212 0.000 1.903 271 A HA -0.208 4.112 4.320 0.000 0.000 0.219 271 A C 2.416 179.832 177.584 -0.279 0.000 1.191 271 A CA 1.995 53.913 52.037 -0.197 0.000 0.638 271 A CB -0.965 17.986 19.000 -0.081 0.000 0.823 271 A HN 0.410 nan 8.150 nan 0.000 0.451 272 L N -0.752 120.235 121.223 -0.392 0.000 2.012 272 L HA -0.251 4.090 4.340 0.000 0.000 0.210 272 L C 2.422 179.118 176.870 -0.291 0.000 1.073 272 L CA 2.271 56.885 54.840 -0.377 0.000 0.748 272 L CB -0.401 41.334 42.059 -0.540 0.000 0.891 272 L HN 0.601 nan 8.230 nan 0.000 0.431 273 D N -0.694 119.538 120.400 -0.280 0.000 2.117 273 D HA -0.244 4.396 4.640 0.000 0.000 0.197 273 D C 2.050 178.179 176.300 -0.286 0.000 0.987 273 D CA 0.996 54.855 54.000 -0.236 0.000 0.829 273 D CB 0.062 40.740 40.800 -0.203 0.000 0.961 273 D HN 0.156 nan 8.370 nan 0.000 0.460 274 L N 0.386 121.394 121.223 -0.358 0.000 2.056 274 L HA 0.083 4.424 4.340 0.000 0.000 0.207 274 L C 2.207 178.596 176.870 -0.801 0.000 1.078 274 L CA 1.967 56.506 54.840 -0.502 0.000 0.749 274 L CB -1.053 40.726 42.059 -0.467 0.000 0.901 274 L HN 0.101 nan 8.230 nan 0.000 0.433 275 A N -0.408 122.039 122.820 -0.621 0.000 1.940 275 A HA -0.238 4.082 4.320 0.000 0.000 0.219 275 A C 2.372 179.727 177.584 -0.380 0.000 1.176 275 A CA 1.791 53.484 52.037 -0.573 0.000 0.631 275 A CB -0.594 18.267 19.000 -0.233 0.000 0.814 275 A HN 0.507 nan 8.150 nan 0.000 0.446 276 R N -0.206 120.134 120.500 -0.267 0.000 2.159 276 R HA -0.141 4.199 4.340 0.000 0.000 0.237 276 R C 1.797 178.038 176.300 -0.098 0.000 1.131 276 R CA 1.429 57.447 56.100 -0.137 0.000 0.982 276 R CB -0.328 29.902 30.300 -0.117 0.000 0.868 276 R HN 0.708 nan 8.270 nan 0.000 0.453 277 E N -0.100 119.988 120.200 -0.188 0.000 2.268 277 E HA -0.125 4.225 4.350 0.000 0.000 0.195 277 E C 1.574 178.293 176.600 0.198 0.000 0.995 277 E CA 0.830 57.208 56.400 -0.035 0.000 0.836 277 E CB -0.035 29.625 29.700 -0.067 0.000 0.763 277 E HN 0.455 nan 8.360 nan 0.000 0.491 278 F N 0.145 120.097 119.950 0.002 0.000 2.335 278 F HA -0.080 4.448 4.527 0.001 0.000 0.296 278 F C 1.925 177.739 175.800 0.024 0.000 1.091 278 F CA -0.435 57.572 58.000 0.011 0.000 1.399 278 F CB 0.026 39.029 39.000 0.005 0.000 1.067 278 F HN -0.000 nan 8.300 nan 0.000 0.520 279 L N 0.860 122.206 121.223 0.205 0.000 2.021 279 L HA -0.197 4.143 4.340 0.000 0.000 0.215 279 L C -0.561 176.390 176.870 0.134 0.000 1.074 279 L CA 2.169 57.090 54.840 0.135 0.000 0.760 279 L CB -2.311 39.795 42.059 0.078 0.000 0.889 279 L HN -0.023 nan 8.230 nan 0.000 0.433 280 P HA -0.101 nan 4.420 nan 0.000 0.225 280 P C 0.291 177.740 177.300 0.249 0.000 1.148 280 P CA 0.595 63.783 63.100 0.147 0.000 0.779 280 P CB 0.061 31.825 31.700 0.106 0.000 0.780 281 Q N -0.275 119.643 119.800 0.197 0.000 2.417 281 Q HA 0.429 4.769 4.340 0.000 0.000 0.241 281 Q C 0.966 176.994 176.000 0.046 0.000 1.008 281 Q CA 0.114 56.005 55.803 0.147 0.000 0.901 281 Q CB -0.334 28.432 28.738 0.047 0.000 1.259 281 Q HN 0.015 nan 8.270 nan 0.000 0.489 282 G N 2.226 110.840 108.800 -0.308 0.000 2.255 282 G HA2 0.117 4.077 3.960 0.000 0.000 0.267 282 G HA3 0.117 4.077 3.960 0.000 0.000 0.267 282 G C -1.763 172.999 174.900 -0.230 0.000 1.177 282 G CA -0.870 43.890 45.100 -0.566 0.000 1.027 282 G HN 0.489 nan 8.290 nan 0.000 0.437 283 P HA -0.174 nan 4.420 nan 0.000 0.216 283 P C 2.116 179.365 177.300 -0.085 0.000 1.157 283 P CA 0.639 63.704 63.100 -0.059 0.000 0.880 283 P CB 0.223 31.917 31.700 -0.010 0.000 0.791 284 V N -0.019 119.829 119.914 -0.110 0.000 2.295 284 V HA -0.257 3.863 4.120 0.000 0.000 0.246 284 V C 2.476 178.493 176.094 -0.127 0.000 1.049 284 V CA 2.253 64.490 62.300 -0.106 0.000 1.024 284 V CB -1.789 29.968 31.823 -0.111 0.000 0.648 284 V HN 0.107 nan 8.190 nan 0.000 0.447 285 A N -0.391 122.325 122.820 -0.174 0.000 1.940 285 A HA -0.241 4.079 4.320 0.000 0.000 0.219 285 A C 2.233 179.737 177.584 -0.134 0.000 1.176 285 A CA 2.127 54.060 52.037 -0.175 0.000 0.631 285 A CB -0.466 18.402 19.000 -0.219 0.000 0.814 285 A HN 0.425 nan 8.150 nan 0.000 0.446 286 M N -0.856 118.667 119.600 -0.129 0.000 2.117 286 M HA -0.099 4.381 4.480 0.000 0.000 0.262 286 M C 2.230 178.471 176.300 -0.098 0.000 1.065 286 M CA 1.480 56.709 55.300 -0.120 0.000 1.114 286 M CB -1.090 31.443 32.600 -0.112 0.000 1.361 286 M HN 0.426 nan 8.290 nan 0.000 0.408 287 R N 0.087 120.540 120.500 -0.079 0.000 2.066 287 R HA -0.091 4.250 4.340 0.000 0.000 0.232 287 R C 2.212 178.478 176.300 -0.056 0.000 1.131 287 R CA 1.659 57.723 56.100 -0.059 0.000 0.955 287 R CB -0.610 29.663 30.300 -0.045 0.000 0.851 287 R HN 0.429 nan 8.270 nan 0.000 0.432 288 V N -1.966 117.910 119.914 -0.063 0.000 2.970 288 V HA 0.048 4.168 4.120 0.000 0.000 0.260 288 V C 2.076 178.143 176.094 -0.045 0.000 1.100 288 V CA 1.482 63.751 62.300 -0.051 0.000 1.122 288 V CB -0.488 31.302 31.823 -0.056 0.000 0.721 288 V HN 0.238 nan 8.190 nan 0.000 0.483 289 A N 0.979 123.764 122.820 -0.059 0.000 1.898 289 A HA -0.143 4.177 4.320 0.000 0.000 0.216 289 A C 2.376 179.929 177.584 -0.052 0.000 1.181 289 A CA 1.982 53.987 52.037 -0.053 0.000 0.620 289 A CB -0.536 18.419 19.000 -0.075 0.000 0.819 289 A HN 0.609 nan 8.150 nan 0.000 0.442 290 K N -0.203 120.160 120.400 -0.062 0.000 2.097 290 K HA -0.030 4.290 4.320 0.000 0.000 0.205 290 K C 1.817 178.396 176.600 -0.036 0.000 1.050 290 K CA 1.141 57.396 56.287 -0.054 0.000 0.938 290 K CB -0.294 32.171 32.500 -0.057 0.000 0.718 290 K HN 0.467 nan 8.250 nan 0.000 0.442 291 L N 0.472 121.676 121.223 -0.031 0.000 2.005 291 L HA -0.137 4.203 4.340 0.000 0.000 0.207 291 L C 2.697 179.556 176.870 -0.017 0.000 1.072 291 L CA 1.272 56.099 54.840 -0.022 0.000 0.744 291 L CB -0.687 41.360 42.059 -0.020 0.000 0.895 291 L HN 0.293 nan 8.230 nan 0.000 0.433 292 A N 0.432 123.243 122.820 -0.016 0.000 1.883 292 A HA -0.215 4.105 4.320 0.000 0.000 0.217 292 A C 2.196 179.773 177.584 -0.012 0.000 1.186 292 A CA 1.811 53.842 52.037 -0.009 0.000 0.624 292 A CB -0.731 18.269 19.000 -0.001 0.000 0.822 292 A HN 0.365 nan 8.150 nan 0.000 0.444 293 I N -0.485 120.074 120.570 -0.019 0.000 2.133 293 I HA -0.241 3.929 4.170 0.000 0.000 0.238 293 I C 2.310 178.416 176.117 -0.017 0.000 1.074 293 I CA 1.334 62.622 61.300 -0.020 0.000 1.342 293 I CB -0.580 37.404 38.000 -0.027 0.000 1.053 293 I HN 0.269 nan 8.210 nan 0.000 0.404 294 N N 0.761 119.450 118.700 -0.018 0.000 2.061 294 N HA -0.229 4.512 4.740 0.000 0.000 0.193 294 N C 1.915 177.417 175.510 -0.012 0.000 1.030 294 N CA 1.570 54.612 53.050 -0.015 0.000 0.856 294 N CB -0.316 38.163 38.487 -0.014 0.000 1.023 294 N HN 0.435 nan 8.380 nan 0.000 0.424 295 Q N -0.585 119.208 119.800 -0.011 0.000 2.049 295 Q HA 0.045 4.386 4.340 0.000 0.000 0.198 295 Q C 2.185 178.180 176.000 -0.009 0.000 0.971 295 Q CA 1.357 57.155 55.803 -0.009 0.000 0.833 295 Q CB -0.365 28.368 28.738 -0.008 0.000 0.896 295 Q HN 0.415 nan 8.270 nan 0.000 0.434 296 G N 0.502 109.297 108.800 -0.010 0.000 2.422 296 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 296 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 296 G C 1.327 176.221 174.900 -0.010 0.000 1.146 296 G CA 0.573 45.667 45.100 -0.009 0.000 0.769 296 G HN 0.171 nan 8.290 nan 0.000 0.547 297 M N 0.584 120.177 119.600 -0.011 0.000 2.549 297 M HA 0.051 4.531 4.480 0.000 0.000 0.260 297 M C 1.401 177.695 176.300 -0.010 0.000 1.076 297 M CA 0.804 56.097 55.300 -0.011 0.000 1.090 297 M CB -0.282 32.311 32.600 -0.012 0.000 1.418 297 M HN 0.141 nan 8.290 nan 0.000 0.486 298 E N 0.275 120.470 120.200 -0.009 0.000 2.501 298 E HA 0.181 4.532 4.350 0.000 0.000 0.201 298 E C 0.470 177.066 176.600 -0.007 0.000 1.016 298 E CA 0.058 56.453 56.400 -0.008 0.000 0.920 298 E CB 0.357 30.052 29.700 -0.008 0.000 1.023 298 E HN 0.359 nan 8.360 nan 0.000 0.474 299 V N -2.154 117.755 119.914 -0.008 0.000 3.105 299 V HA 0.432 4.552 4.120 0.000 0.000 0.311 299 V C -0.281 175.809 176.094 -0.007 0.000 1.287 299 V CA -1.324 60.972 62.300 -0.007 0.000 1.066 299 V CB 1.679 33.498 31.823 -0.006 0.000 1.105 299 V HN -0.006 nan 8.190 nan 0.000 0.462 300 D N 0.422 120.817 120.400 -0.007 0.000 2.382 300 D HA 0.015 4.655 4.640 0.000 0.000 0.240 300 D C 1.001 177.295 176.300 -0.009 0.000 1.146 300 D CA -0.323 53.672 54.000 -0.008 0.000 0.897 300 D CB 1.634 42.430 40.800 -0.007 0.000 1.197 300 D HN 0.582 nan 8.370 nan 0.000 0.432 301 L N 2.596 123.813 121.223 -0.010 0.000 2.131 301 L HA -0.175 4.165 4.340 0.000 0.000 0.210 301 L C 2.089 178.952 176.870 -0.012 0.000 1.092 301 L CA 1.313 56.146 54.840 -0.011 0.000 0.759 301 L CB -0.466 41.586 42.059 -0.012 0.000 0.903 301 L HN 0.465 nan 8.230 nan 0.000 0.435 302 V N -0.791 119.116 119.914 -0.011 0.000 2.295 302 V HA -0.283 3.837 4.120 0.000 0.000 0.246 302 V C 2.426 178.513 176.094 -0.011 0.000 1.049 302 V CA 2.222 64.515 62.300 -0.012 0.000 1.024 302 V CB -1.034 30.783 31.823 -0.011 0.000 0.648 302 V HN 0.523 nan 8.190 nan 0.000 0.447 303 T N 0.238 114.787 114.554 -0.009 0.000 2.867 303 T HA -0.075 4.275 4.350 0.000 0.000 0.268 303 T C 1.912 176.608 174.700 -0.008 0.000 1.057 303 T CA 1.323 63.418 62.100 -0.008 0.000 1.136 303 T CB -0.558 68.306 68.868 -0.007 0.000 0.874 303 T HN 0.615 nan 8.240 nan 0.000 0.466 304 G N 1.459 110.253 108.800 -0.009 0.000 2.422 304 G HA2 -0.127 3.834 3.960 0.000 0.000 0.218 304 G HA3 -0.127 3.834 3.960 0.000 0.000 0.218 304 G C 1.461 176.355 174.900 -0.010 0.000 1.146 304 G CA 0.421 45.516 45.100 -0.009 0.000 0.769 304 G HN 0.438 nan 8.290 nan 0.000 0.547 305 L N 0.473 121.689 121.223 -0.013 0.000 2.093 305 L HA -0.014 4.326 4.340 0.000 0.000 0.208 305 L C 3.395 180.257 176.870 -0.014 0.000 1.085 305 L CA 0.899 55.729 54.840 -0.017 0.000 0.755 305 L CB -0.404 41.642 42.059 -0.022 0.000 0.904 305 L HN 0.307 nan 8.230 nan 0.000 0.435 306 A N 0.406 123.219 122.820 -0.011 0.000 1.902 306 A HA -0.177 4.143 4.320 0.000 0.000 0.217 306 A C 2.211 179.795 177.584 -0.000 0.000 1.181 306 A CA 1.437 53.470 52.037 -0.007 0.000 0.623 306 A CB -0.604 18.392 19.000 -0.006 0.000 0.818 306 A HN 0.335 nan 8.150 nan 0.000 0.443 307 I N -0.584 119.986 120.570 -0.000 0.000 2.179 307 I HA -0.278 3.892 4.170 0.000 0.000 0.242 307 I C 2.586 178.710 176.117 0.012 0.000 1.088 307 I CA 1.845 63.147 61.300 0.004 0.000 1.357 307 I CB -0.364 37.636 38.000 -0.001 0.000 1.051 307 I HN 0.567 nan 8.210 nan 0.000 0.409 308 E N 1.209 121.416 120.200 0.011 0.000 2.097 308 E HA -0.328 4.022 4.350 0.000 0.000 0.196 308 E C 2.100 178.732 176.600 0.054 0.000 1.000 308 E CA 1.799 58.214 56.400 0.026 0.000 0.804 308 E CB -0.097 29.608 29.700 0.008 0.000 0.740 308 E HN 0.510 nan 8.360 nan 0.000 0.454 309 E N -0.047 120.169 120.200 0.027 0.000 2.051 309 E HA -0.224 4.127 4.350 0.000 0.000 0.192 309 E C 1.969 178.615 176.600 0.075 0.000 0.991 309 E CA 1.194 57.615 56.400 0.035 0.000 0.799 309 E CB -0.227 29.473 29.700 -0.001 0.000 0.748 309 E HN 0.343 nan 8.360 nan 0.000 0.449 310 A N 0.345 123.192 122.820 0.045 0.000 1.969 310 A HA -0.159 4.161 4.320 0.000 0.000 0.218 310 A C 2.438 180.046 177.584 0.040 0.000 1.169 310 A CA 1.326 53.385 52.037 0.037 0.000 0.635 310 A CB -0.765 18.246 19.000 0.018 0.000 0.810 310 A HN 0.526 nan 8.150 nan 0.000 0.445 311 C N -2.643 116.684 119.300 0.044 0.000 2.476 311 C HA -0.019 4.441 4.460 0.000 0.000 0.278 311 C C 2.434 177.446 174.990 0.036 0.000 1.274 311 C CA 0.910 59.943 59.018 0.026 0.000 1.713 311 C CB -1.468 26.283 27.740 0.019 0.000 2.039 311 C HN 0.731 nan 8.230 nan 0.000 0.484 312 Y N 2.249 122.530 120.300 -0.033 0.000 2.128 312 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 312 Y C 2.507 178.388 175.900 -0.032 0.000 1.154 312 Y CA 1.772 59.850 58.100 -0.036 0.000 1.149 312 Y CB -0.547 37.893 38.460 -0.033 0.000 0.976 312 Y HN 0.255 nan 8.280 nan 0.000 0.505 313 A N 0.110 123.025 122.820 0.159 0.000 1.997 313 A HA -0.316 4.004 4.320 0.000 0.000 0.221 313 A C 2.001 179.569 177.584 -0.028 0.000 1.172 313 A CA 2.139 54.224 52.037 0.081 0.000 0.645 313 A CB -0.768 18.275 19.000 0.072 0.000 0.813 313 A HN 0.725 nan 8.150 nan 0.000 0.454 314 Q N -0.844 118.924 119.800 -0.053 0.000 2.488 314 Q HA -0.071 4.269 4.340 0.000 0.000 0.211 314 Q C 1.862 177.787 176.000 -0.125 0.000 0.967 314 Q CA 1.401 57.161 55.803 -0.072 0.000 0.926 314 Q CB -0.229 28.475 28.738 -0.057 0.000 0.992 314 Q HN 0.916 nan 8.270 nan 0.000 0.506 315 T N -2.974 111.448 114.554 -0.220 0.000 3.037 315 T HA 0.142 4.492 4.350 0.000 0.000 0.251 315 T C 1.765 176.319 174.700 -0.242 0.000 1.079 315 T CA -0.155 61.782 62.100 -0.272 0.000 1.067 315 T CB -0.024 68.592 68.868 -0.420 0.000 0.948 315 T HN 0.106 nan 8.240 nan 0.000 0.496 316 I N 2.530 122.971 120.570 -0.215 0.000 2.127 316 I HA -0.030 4.140 4.170 0.000 0.000 0.241 316 I C -0.473 175.606 176.117 -0.063 0.000 1.075 316 I CA 1.183 62.416 61.300 -0.113 0.000 1.334 316 I CB -0.978 37.009 38.000 -0.023 0.000 1.040 316 I HN 0.255 nan 8.210 nan 0.000 0.405 317 P HA 0.040 nan 4.420 nan 0.000 0.253 317 P C 0.020 177.300 177.300 -0.033 0.000 1.459 317 P CA 0.394 63.476 63.100 -0.031 0.000 0.908 317 P CB -0.660 31.028 31.700 -0.021 0.000 1.470 318 T N -3.134 111.390 114.554 -0.051 0.000 2.922 318 T HA 0.324 4.674 4.350 0.000 0.000 0.285 318 T C 1.213 175.903 174.700 -0.017 0.000 1.005 318 T CA -0.669 61.406 62.100 -0.043 0.000 1.061 318 T CB 1.905 70.728 68.868 -0.075 0.000 1.007 318 T HN -0.121 nan 8.240 nan 0.000 0.502 319 K N 0.694 121.096 120.400 0.003 0.000 2.097 319 K HA -0.089 4.231 4.320 0.000 0.000 0.205 319 K C 1.552 178.190 176.600 0.063 0.000 1.050 319 K CA 1.278 57.583 56.287 0.030 0.000 0.938 319 K CB -0.124 32.398 32.500 0.036 0.000 0.718 319 K HN 0.574 nan 8.250 nan 0.000 0.442 320 D N 0.719 121.156 120.400 0.061 0.000 2.123 320 D HA -0.172 4.468 4.640 0.000 0.000 0.196 320 D C 1.833 178.196 176.300 0.105 0.000 0.992 320 D CA 1.020 55.099 54.000 0.133 0.000 0.833 320 D CB -0.098 40.660 40.800 -0.069 0.000 0.954 320 D HN 0.143 nan 8.370 nan 0.000 0.455 321 R N 0.260 120.753 120.500 -0.011 0.000 2.105 321 R HA -0.088 4.252 4.340 0.000 0.000 0.239 321 R C 2.330 178.662 176.300 0.053 0.000 1.135 321 R CA 0.809 56.899 56.100 -0.017 0.000 0.967 321 R CB -0.190 30.069 30.300 -0.069 0.000 0.861 321 R HN 0.201 nan 8.270 nan 0.000 0.442 322 L N 0.154 121.412 121.223 0.058 0.000 2.044 322 L HA -0.130 4.210 4.340 0.000 0.000 0.205 322 L C 2.559 179.486 176.870 0.096 0.000 1.075 322 L CA 1.357 56.236 54.840 0.065 0.000 0.747 322 L CB -0.608 41.479 42.059 0.047 0.000 0.903 322 L HN 0.208 nan 8.230 nan 0.000 0.435 323 E N 0.982 121.256 120.200 0.123 0.000 2.097 323 E HA -0.199 4.151 4.350 0.000 0.000 0.196 323 E C 2.051 178.736 176.600 0.142 0.000 1.000 323 E CA 1.727 58.197 56.400 0.116 0.000 0.804 323 E CB -0.515 29.265 29.700 0.134 0.000 0.740 323 E HN 0.353 nan 8.360 nan 0.000 0.454 324 G N 0.652 109.614 108.800 0.270 0.000 2.459 324 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 324 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 324 G C 1.628 176.641 174.900 0.187 0.000 1.183 324 G CA 1.029 46.296 45.100 0.278 0.000 0.776 324 G HN 0.343 nan 8.290 nan 0.000 0.552 325 L N -0.102 121.208 121.223 0.145 0.000 2.275 325 L HA 0.099 4.439 4.340 0.000 0.000 0.215 325 L C 2.709 179.687 176.870 0.181 0.000 1.119 325 L CA 0.163 55.094 54.840 0.152 0.000 0.790 325 L CB -0.247 41.870 42.059 0.098 0.000 0.919 325 L HN 0.200 nan 8.230 nan 0.000 0.443 326 L N -0.469 120.829 121.223 0.124 0.000 2.049 326 L HA -0.117 4.223 4.340 0.000 0.000 0.203 326 L C 2.811 179.724 176.870 0.072 0.000 1.074 326 L CA 1.211 56.102 54.840 0.085 0.000 0.749 326 L CB -0.273 41.817 42.059 0.052 0.000 0.907 326 L HN 0.222 nan 8.230 nan 0.000 0.439 327 A N -0.008 122.852 122.820 0.066 0.000 1.892 327 A HA -0.346 3.974 4.320 0.000 0.000 0.218 327 A C 2.130 179.752 177.584 0.062 0.000 1.188 327 A CA 2.149 54.205 52.037 0.032 0.000 0.631 327 A CB -1.189 17.810 19.000 -0.002 0.000 0.822 327 A HN 0.553 nan 8.150 nan 0.000 0.447 328 F N 0.755 120.710 119.950 0.009 0.000 2.161 328 F HA -0.188 4.339 4.527 0.001 0.000 0.300 328 F C 2.174 177.980 175.800 0.010 0.000 1.089 328 F CA 2.318 60.327 58.000 0.015 0.000 1.282 328 F CB -0.156 38.861 39.000 0.028 0.000 1.010 328 F HN 0.270 nan 8.300 nan 0.000 0.485 329 K N 0.569 120.955 120.400 -0.024 0.000 2.001 329 K HA -0.181 4.139 4.320 0.000 0.000 0.208 329 K C 1.652 178.158 176.600 -0.157 0.000 1.048 329 K CA 1.931 58.154 56.287 -0.108 0.000 0.932 329 K CB -0.380 32.140 32.500 0.034 0.000 0.715 329 K HN 0.375 nan 8.250 nan 0.000 0.437 330 E N 0.889 121.036 120.200 -0.088 0.000 2.512 330 E HA -0.047 4.303 4.350 0.000 0.000 0.195 330 E C -0.647 175.889 176.600 -0.106 0.000 1.083 330 E CA 0.135 56.487 56.400 -0.081 0.000 0.873 330 E CB 0.057 29.730 29.700 -0.045 0.000 0.897 330 E HN 0.228 nan 8.360 nan 0.000 0.514 331 K N 0.948 121.247 120.400 -0.168 0.000 3.257 331 K HA -0.253 4.068 4.320 0.000 0.000 0.270 331 K C -0.243 176.304 176.600 -0.088 0.000 0.984 331 K CA 0.651 56.840 56.287 -0.165 0.000 0.739 331 K CB -1.469 30.936 32.500 -0.158 0.000 1.351 331 K HN 0.334 nan 8.250 nan 0.000 0.463 332 R N -1.821 118.641 120.500 -0.062 0.000 2.869 332 R HA 0.637 4.977 4.340 0.000 0.000 0.263 332 R C -3.167 173.112 176.300 -0.036 0.000 1.066 332 R CA -2.306 53.767 56.100 -0.045 0.000 0.960 332 R CB 0.962 31.234 30.300 -0.046 0.000 1.221 332 R HN -0.253 nan 8.270 nan 0.000 0.474 333 P HA 0.265 nan 4.420 nan 0.000 0.276 333 P C -2.444 174.784 177.300 -0.120 0.000 1.235 333 P CA -1.076 61.989 63.100 -0.059 0.000 0.772 333 P CB 0.373 32.043 31.700 -0.049 0.000 0.871 334 P HA 0.241 nan 4.420 nan 0.000 0.271 334 P C -0.479 176.513 177.300 -0.512 0.000 1.218 334 P CA -0.075 62.763 63.100 -0.437 0.000 0.780 334 P CB 0.739 32.009 31.700 -0.717 0.000 0.901 335 R N 2.468 122.677 120.500 -0.485 0.000 2.363 335 R HA 0.322 4.662 4.340 0.000 0.000 0.297 335 R C -0.641 175.519 176.300 -0.233 0.000 1.208 335 R CA -0.389 55.540 56.100 -0.285 0.000 1.121 335 R CB 0.409 30.631 30.300 -0.130 0.000 1.124 335 R HN 0.566 nan 8.270 nan 0.000 0.561 336 Y N 1.921 122.229 120.300 0.013 0.000 2.310 336 Y HA 0.146 4.697 4.550 0.001 0.000 0.326 336 Y C 1.459 177.363 175.900 0.008 0.000 1.151 336 Y CA -0.462 57.643 58.100 0.008 0.000 1.195 336 Y CB 1.444 39.909 38.460 0.007 0.000 1.210 336 Y HN 0.385 nan 8.280 nan 0.000 0.483 337 K N 0.946 121.458 120.400 0.187 0.000 2.483 337 K HA 0.529 4.850 4.320 0.000 0.000 0.206 337 K C 0.882 177.522 176.600 0.067 0.000 1.086 337 K CA 0.361 56.707 56.287 0.098 0.000 1.052 337 K CB 1.196 33.736 32.500 0.068 0.000 0.904 337 K HN 0.927 nan 8.250 nan 0.000 0.557 338 G N 2.501 111.336 108.800 0.060 0.000 4.244 338 G HA2 -0.352 3.608 3.960 0.000 0.000 0.222 338 G HA3 -0.352 3.608 3.960 0.000 0.000 0.222 338 G C -0.053 174.842 174.900 -0.008 0.000 1.665 338 G CA 0.088 45.195 45.100 0.012 0.000 1.315 338 G HN 0.552 nan 8.290 nan 0.000 0.637 339 E N 0.000 120.203 120.200 0.005 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 339 E CB 0.000 29.704 29.700 0.006 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440