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 1d2e_1_A DATA FIRST_RESID 55 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AAITKILAEG GGAKFKKYEE IDNAPEERAR DATA SEQUENCE GITINAAHVE YSTAARHYAH TDCPGHADYV KNMITGTAPL DGCILVVAAN DATA SEQUENCE DGPMPQTREH LLLARQIGVE HVVVYVNKAD AVQDSEMVEL VELEIRELLT DATA SEQUENCE EFGYKGEETP IIVGSALCAL EQRDPELGLK SVQKLLDAVD TYIPVPTRDL DATA SEQUENCE EKPFLLPVES VYSIPGRGTV VTGTLERGIL KKGDECEFLG HSKNIRTVVT DATA SEQUENCE GIEMFHKSLD RAEAGDNLGA LVRGLKREDL RRGLVMAKPG SIQPHQKVEA DATA SEQUENCE QVYILTKEEG GRHKPFVSHF MPVMFSLTWD MACRIILPPG KELAMPGEDL DATA SEQUENCE KLTLILRQPM ILEKGQRFTL RDGNRTIGTG LVTDTPAMTE EDKNIKW 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 55 K HA 0.000 nan 4.320 nan 0.000 0.191 55 K C 0.000 176.610 176.600 0.016 0.000 0.988 55 K CA 0.000 56.295 56.287 0.014 0.000 0.838 55 K CB 0.000 32.521 32.500 0.035 0.000 1.064 56 P HA 0.022 nan 4.420 nan 0.000 0.269 56 P C -1.128 176.165 177.300 -0.010 0.000 1.215 56 P CA -0.125 62.970 63.100 -0.009 0.000 0.780 56 P CB 0.347 32.024 31.700 -0.039 0.000 0.898 57 H N 0.860 119.880 119.070 -0.083 0.000 2.459 57 H HA 0.577 5.132 4.556 -0.000 0.000 0.332 57 H C -1.213 174.021 175.328 -0.157 0.000 1.094 57 H CA -0.559 55.425 56.048 -0.107 0.000 1.224 57 H CB 0.701 30.458 29.762 -0.008 0.000 1.449 57 H HN 0.024 nan 8.280 nan 0.000 0.484 58 V N 5.436 124.819 119.914 -0.884 0.000 2.638 58 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 58 V C -0.512 175.230 176.094 -0.587 0.000 1.052 58 V CA -1.151 60.800 62.300 -0.581 0.000 0.885 58 V CB 1.865 33.480 31.823 -0.346 0.000 0.999 58 V HN 0.835 nan 8.190 nan 0.000 0.424 59 N N 3.316 121.826 118.700 -0.318 0.000 2.422 59 N HA 0.622 5.362 4.740 -0.000 0.000 0.266 59 N C -0.367 175.113 175.510 -0.049 0.000 1.007 59 N CA -0.064 52.891 53.050 -0.158 0.000 0.941 59 N CB 2.219 40.672 38.487 -0.056 0.000 1.115 59 N HN 0.653 nan 8.380 nan 0.000 0.492 60 V N -1.082 118.811 119.914 -0.037 0.000 3.156 60 V HA 1.054 5.174 4.120 -0.000 0.000 0.311 60 V C 0.218 176.194 176.094 -0.198 0.000 1.208 60 V CA -0.939 61.322 62.300 -0.066 0.000 1.063 60 V CB 1.728 33.532 31.823 -0.032 0.000 1.098 60 V HN 0.633 nan 8.190 nan 0.000 0.452 61 G N -0.154 108.476 108.800 -0.283 0.000 2.667 61 G HA2 0.614 4.574 3.960 -0.000 0.000 0.294 61 G HA3 0.614 4.574 3.960 -0.000 0.000 0.294 61 G C -0.732 174.007 174.900 -0.268 0.000 1.467 61 G CA 0.032 44.904 45.100 -0.380 0.000 0.852 61 G HN 1.367 nan 8.290 nan 0.000 0.521 62 T N -0.858 113.591 114.554 -0.175 0.000 2.889 62 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 62 T C 0.466 175.167 174.700 0.002 0.000 0.995 62 T CA -0.356 61.750 62.100 0.009 0.000 1.092 62 T CB 1.109 70.082 68.868 0.173 0.000 0.954 62 T HN 1.111 nan 8.240 nan 0.000 0.506 63 I N -1.672 118.837 120.570 -0.101 0.000 3.174 63 I HA 0.962 5.132 4.170 -0.000 0.000 0.313 63 I C 0.125 176.190 176.117 -0.088 0.000 1.155 63 I CA -1.280 59.848 61.300 -0.287 0.000 0.977 63 I CB 1.977 39.847 38.000 -0.217 0.000 1.248 63 I HN 1.124 nan 8.210 nan 0.000 0.453 64 G N 0.664 109.491 108.800 0.046 0.000 2.347 64 G HA2 0.034 3.994 3.960 -0.000 0.000 0.477 64 G HA3 0.034 3.994 3.960 -0.000 0.000 0.477 64 G C -1.615 173.130 174.900 -0.258 0.000 1.349 64 G CA -0.851 44.189 45.100 -0.101 0.000 1.000 64 G HN 1.082 nan 8.290 nan 0.000 0.605 65 H N -0.329 118.431 119.070 -0.518 0.000 2.790 65 H HA 0.362 4.918 4.556 -0.000 0.000 0.358 65 H C 0.967 176.056 175.328 -0.399 0.000 1.103 65 H CA 0.708 56.377 56.048 -0.632 0.000 1.426 65 H CB 1.486 30.654 29.762 -0.991 0.000 1.424 65 H HN 0.679 nan 8.280 nan 0.000 0.599 66 V N 4.641 124.228 119.914 -0.545 0.000 2.814 66 V HA -0.149 3.970 4.120 -0.000 0.000 0.307 66 V C 0.248 176.378 176.094 0.059 0.000 1.089 66 V CA 0.890 63.085 62.300 -0.175 0.000 1.212 66 V CB 0.042 31.743 31.823 -0.202 0.000 0.912 66 V HN 1.114 nan 8.190 nan 0.000 0.497 67 D N 2.499 122.986 120.400 0.145 0.000 3.028 67 D HA -0.209 4.431 4.640 -0.000 0.000 0.207 67 D C 0.892 177.378 176.300 0.310 0.000 1.100 67 D CA 1.788 55.917 54.000 0.215 0.000 0.995 67 D CB -1.439 39.478 40.800 0.194 0.000 1.108 67 D HN 0.971 nan 8.370 nan 0.000 0.421 68 H N -0.568 118.569 119.070 0.111 0.000 2.547 68 H HA 0.235 4.791 4.556 -0.000 0.000 0.272 68 H C 1.875 177.266 175.328 0.106 0.000 0.989 68 H CA 0.804 56.910 56.048 0.097 0.000 1.214 68 H CB 0.547 30.364 29.762 0.091 0.000 1.389 68 H HN 0.374 nan 8.280 nan 0.000 0.577 69 G N 0.775 109.716 108.800 0.234 0.000 2.151 69 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.140 69 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.140 69 G C 0.945 175.957 174.900 0.186 0.000 1.020 69 G CA 0.027 45.242 45.100 0.191 0.000 0.688 69 G HN 0.250 nan 8.290 nan 0.000 0.500 70 K N -0.073 120.443 120.400 0.193 0.000 2.032 70 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 70 K C 2.475 179.178 176.600 0.171 0.000 1.048 70 K CA 1.971 58.365 56.287 0.178 0.000 0.927 70 K CB -0.284 32.332 32.500 0.194 0.000 0.712 70 K HN 0.309 nan 8.250 nan 0.000 0.441 71 T N 0.573 115.239 114.554 0.187 0.000 2.857 71 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 71 T C 1.940 176.775 174.700 0.225 0.000 1.048 71 T CA 1.486 63.672 62.100 0.143 0.000 1.139 71 T CB -0.240 68.648 68.868 0.034 0.000 0.874 71 T HN 0.253 nan 8.240 nan 0.000 0.455 72 T N 2.490 117.231 114.554 0.311 0.000 2.777 72 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 72 T C 1.886 176.639 174.700 0.088 0.000 1.040 72 T CA 0.736 62.978 62.100 0.236 0.000 1.141 72 T CB -0.414 68.513 68.868 0.099 0.000 0.868 72 T HN 0.121 nan 8.240 nan 0.000 0.444 73 L N 1.248 122.490 121.223 0.031 0.000 2.017 73 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 73 L C 2.475 179.267 176.870 -0.131 0.000 1.073 73 L CA 1.906 56.675 54.840 -0.118 0.000 0.745 73 L CB -1.330 40.621 42.059 -0.180 0.000 0.894 73 L HN 0.167 nan 8.230 nan 0.000 0.432 74 T N 0.048 114.556 114.554 -0.076 0.000 2.684 74 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 74 T C 1.892 176.495 174.700 -0.162 0.000 1.036 74 T CA 1.537 63.510 62.100 -0.211 0.000 1.148 74 T CB -0.617 68.151 68.868 -0.168 0.000 0.863 74 T HN 0.546 nan 8.240 nan 0.000 0.436 75 A N 1.291 124.092 122.820 -0.031 0.000 1.930 75 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 75 A C 2.640 180.292 177.584 0.113 0.000 1.175 75 A CA 1.746 53.812 52.037 0.049 0.000 0.627 75 A CB -1.032 18.057 19.000 0.148 0.000 0.815 75 A HN 0.510 nan 8.150 nan 0.000 0.443 76 A N 0.039 122.876 122.820 0.028 0.000 1.902 76 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 76 A C 2.104 179.634 177.584 -0.091 0.000 1.181 76 A CA 1.486 53.514 52.037 -0.016 0.000 0.623 76 A CB -0.589 18.367 19.000 -0.073 0.000 0.818 76 A HN 0.502 nan 8.150 nan 0.000 0.443 77 I N 0.266 120.715 120.570 -0.200 0.000 2.179 77 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 77 I C 2.900 178.853 176.117 -0.273 0.000 1.088 77 I CA 1.927 63.013 61.300 -0.356 0.000 1.357 77 I CB -0.631 36.976 38.000 -0.656 0.000 1.051 77 I HN 0.564 nan 8.210 nan 0.000 0.409 78 T N -1.007 113.465 114.554 -0.137 0.000 2.867 78 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 78 T C 1.805 176.614 174.700 0.183 0.000 1.057 78 T CA 1.349 63.476 62.100 0.045 0.000 1.136 78 T CB -0.210 68.718 68.868 0.101 0.000 0.874 78 T HN 0.200 nan 8.240 nan 0.000 0.466 79 K N 1.359 121.902 120.400 0.237 0.000 2.002 79 K HA 0.084 4.404 4.320 -0.000 0.000 0.209 79 K C 2.235 178.785 176.600 -0.082 0.000 1.048 79 K CA 1.455 57.752 56.287 0.017 0.000 0.930 79 K CB -0.660 31.746 32.500 -0.157 0.000 0.714 79 K HN 0.448 nan 8.250 nan 0.000 0.438 80 I N 0.741 121.267 120.570 -0.074 0.000 2.286 80 I HA -0.243 3.926 4.170 -0.000 0.000 0.248 80 I C 1.936 178.026 176.117 -0.045 0.000 1.115 80 I CA 1.101 62.355 61.300 -0.075 0.000 1.392 80 I CB -0.116 37.832 38.000 -0.086 0.000 1.065 80 I HN 0.212 nan 8.210 nan 0.000 0.418 81 L N -0.001 121.204 121.223 -0.030 0.000 2.446 81 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 81 L C 2.681 179.582 176.870 0.053 0.000 1.116 81 L CA 0.443 55.294 54.840 0.017 0.000 0.844 81 L CB -0.460 41.621 42.059 0.037 0.000 0.970 81 L HN 0.167 nan 8.230 nan 0.000 0.457 82 A N -0.012 122.842 122.820 0.057 0.000 1.969 82 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 82 A C 2.118 179.723 177.584 0.035 0.000 1.169 82 A CA 1.014 53.096 52.037 0.075 0.000 0.635 82 A CB -0.161 18.910 19.000 0.119 0.000 0.810 82 A HN 0.318 nan 8.150 nan 0.000 0.445 83 E N -0.091 120.109 120.200 0.000 0.000 2.033 83 E HA -0.199 4.150 4.350 -0.000 0.000 0.199 83 E C 1.930 178.536 176.600 0.009 0.000 1.011 83 E CA 1.605 57.998 56.400 -0.011 0.000 0.815 83 E CB -0.946 28.738 29.700 -0.027 0.000 0.755 83 E HN 0.546 nan 8.360 nan 0.000 0.451 84 G N -0.583 108.228 108.800 0.019 0.000 3.026 84 G HA2 0.217 4.176 3.960 -0.000 0.000 0.208 84 G HA3 0.217 4.176 3.960 -0.000 0.000 0.208 84 G C 0.980 175.906 174.900 0.042 0.000 1.169 84 G CA 0.401 45.518 45.100 0.029 0.000 0.788 84 G HN 0.444 nan 8.290 nan 0.000 0.533 85 G N -1.032 107.798 108.800 0.050 0.000 2.147 85 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.244 85 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.244 85 G C 0.993 175.942 174.900 0.082 0.000 1.005 85 G CA 0.316 45.452 45.100 0.060 0.000 0.713 85 G HN 1.109 nan 8.290 nan 0.000 0.515 86 G N -0.885 107.975 108.800 0.100 0.000 3.371 86 G HA2 0.746 4.706 3.960 -0.000 0.000 0.248 86 G HA3 0.746 4.706 3.960 -0.000 0.000 0.248 86 G C 0.398 175.413 174.900 0.191 0.000 1.161 86 G CA 1.518 46.704 45.100 0.143 0.000 0.796 86 G HN 1.962 nan 8.290 nan 0.000 0.539 87 A N -0.382 122.535 122.820 0.161 0.000 2.574 87 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 87 A C -1.078 176.596 177.584 0.151 0.000 0.987 87 A CA -0.838 51.310 52.037 0.185 0.000 0.678 87 A CB 0.574 19.715 19.000 0.236 0.000 1.296 87 A HN 0.139 nan 8.150 nan 0.000 0.420 88 K N 1.425 121.910 120.400 0.142 0.000 2.248 88 K HA 0.498 4.818 4.320 -0.000 0.000 0.281 88 K C -0.657 176.036 176.600 0.154 0.000 1.054 88 K CA -0.520 55.843 56.287 0.128 0.000 0.903 88 K CB 0.383 32.933 32.500 0.084 0.000 1.077 88 K HN 0.756 nan 8.250 nan 0.000 0.474 89 F N 4.978 124.944 119.950 0.027 0.000 2.602 89 F HA 0.064 4.591 4.527 0.000 0.000 0.385 89 F C -0.472 175.336 175.800 0.014 0.000 1.063 89 F CA 0.258 58.266 58.000 0.014 0.000 1.233 89 F CB 0.416 39.420 39.000 0.008 0.000 1.067 89 F HN 0.310 nan 8.300 nan 0.000 0.564 90 K N 7.136 127.173 120.400 -0.606 0.000 2.394 90 K HA 0.253 4.573 4.320 -0.000 0.000 0.260 90 K C -0.239 175.785 176.600 -0.960 0.000 0.967 90 K CA -0.720 55.197 56.287 -0.617 0.000 0.855 90 K CB 1.590 33.933 32.500 -0.261 0.000 1.101 90 K HN 0.672 nan 8.250 nan 0.000 0.433 91 K N 1.513 121.333 120.400 -0.967 0.000 2.380 91 K HA -0.044 4.276 4.320 -0.000 0.000 0.267 91 K C 1.131 177.611 176.600 -0.199 0.000 0.990 91 K CA -0.078 55.858 56.287 -0.585 0.000 0.946 91 K CB 0.318 32.664 32.500 -0.256 0.000 0.937 91 K HN 0.415 nan 8.250 nan 0.000 0.491 92 Y N 2.410 122.649 120.300 -0.101 0.000 2.062 92 Y HA -0.363 4.187 4.550 -0.000 0.000 0.276 92 Y C 1.570 177.435 175.900 -0.058 0.000 1.189 92 Y CA 2.222 60.294 58.100 -0.047 0.000 1.130 92 Y CB -0.051 38.413 38.460 0.008 0.000 0.959 92 Y HN 0.673 nan 8.280 nan 0.000 0.499 93 E N 0.552 120.731 120.200 -0.035 0.000 2.097 93 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 93 E C 2.021 178.512 176.600 -0.182 0.000 1.000 93 E CA 2.064 58.400 56.400 -0.107 0.000 0.804 93 E CB -0.380 29.327 29.700 0.010 0.000 0.740 93 E HN 0.716 nan 8.360 nan 0.000 0.454 94 E N 0.092 120.189 120.200 -0.171 0.000 2.072 94 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 94 E C 2.184 178.672 176.600 -0.186 0.000 0.985 94 E CA 1.034 57.337 56.400 -0.163 0.000 0.801 94 E CB -0.199 29.400 29.700 -0.169 0.000 0.750 94 E HN 0.295 nan 8.360 nan 0.000 0.452 95 I N 1.215 121.646 120.570 -0.231 0.000 2.353 95 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 95 I C 2.217 178.172 176.117 -0.270 0.000 1.119 95 I CA 1.023 62.190 61.300 -0.222 0.000 1.417 95 I CB -0.171 37.708 38.000 -0.202 0.000 1.078 95 I HN 0.032 nan 8.210 nan 0.000 0.421 96 D N 1.298 121.444 120.400 -0.422 0.000 2.144 96 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 96 D C 1.125 177.283 176.300 -0.237 0.000 0.984 96 D CA 1.042 54.784 54.000 -0.431 0.000 0.834 96 D CB -0.042 40.310 40.800 -0.747 0.000 0.955 96 D HN 0.119 nan 8.370 nan 0.000 0.465 97 N N 0.861 119.442 118.700 -0.198 0.000 3.303 97 N HA 0.221 4.961 4.740 -0.000 0.000 0.304 97 N C -0.739 174.697 175.510 -0.124 0.000 1.302 97 N CA -0.052 52.920 53.050 -0.130 0.000 1.213 97 N CB 0.489 38.916 38.487 -0.100 0.000 1.481 97 N HN 0.152 nan 8.380 nan 0.000 0.546 98 A N 1.691 124.427 122.820 -0.140 0.000 2.540 98 A HA 0.195 4.514 4.320 -0.000 0.000 0.239 98 A C -1.946 175.568 177.584 -0.116 0.000 1.061 98 A CA -0.567 51.384 52.037 -0.144 0.000 0.758 98 A CB -0.147 18.746 19.000 -0.179 0.000 0.991 98 A HN 0.193 nan 8.150 nan 0.000 0.502 99 P HA 0.161 nan 4.420 nan 0.000 0.269 99 P C -0.234 177.022 177.300 -0.072 0.000 1.209 99 P CA -0.165 62.894 63.100 -0.068 0.000 0.776 99 P CB 0.558 32.233 31.700 -0.041 0.000 0.876 100 E N 2.047 122.213 120.200 -0.056 0.000 2.283 100 E HA 0.154 4.504 4.350 -0.000 0.000 0.278 100 E C -0.398 176.180 176.600 -0.038 0.000 1.027 100 E CA -0.548 55.818 56.400 -0.057 0.000 0.843 100 E CB 0.629 30.299 29.700 -0.049 0.000 1.062 100 E HN 0.450 nan 8.360 nan 0.000 0.401 101 E N 3.867 124.045 120.200 -0.037 0.000 2.299 101 E HA 0.520 4.870 4.350 -0.000 0.000 0.265 101 E C -0.848 175.736 176.600 -0.028 0.000 0.911 101 E CA -1.147 55.242 56.400 -0.018 0.000 0.789 101 E CB 2.054 31.762 29.700 0.014 0.000 1.246 101 E HN 0.230 nan 8.360 nan 0.000 0.427 102 R N 0.739 121.227 120.500 -0.021 0.000 2.439 102 R HA 0.616 4.956 4.340 -0.000 0.000 0.310 102 R C -1.712 174.575 176.300 -0.021 0.000 0.955 102 R CA -0.405 55.682 56.100 -0.022 0.000 0.853 102 R CB 1.970 32.261 30.300 -0.015 0.000 1.171 102 R HN 0.668 nan 8.270 nan 0.000 0.449 103 A N 4.037 126.842 122.820 -0.025 0.000 2.340 103 A HA 0.419 4.739 4.320 -0.000 0.000 0.297 103 A C -0.353 177.220 177.584 -0.019 0.000 1.195 103 A CA -0.638 51.384 52.037 -0.025 0.000 0.769 103 A CB 0.844 19.824 19.000 -0.033 0.000 1.163 103 A HN 0.854 nan 8.150 nan 0.000 0.472 104 R N 1.531 122.021 120.500 -0.017 0.000 3.416 104 R HA -0.244 4.096 4.340 -0.000 0.000 0.263 104 R C 1.169 177.468 176.300 -0.001 0.000 1.053 104 R CA 1.472 57.563 56.100 -0.014 0.000 0.705 104 R CB -2.180 28.108 30.300 -0.019 0.000 1.124 104 R HN 2.488 nan 8.270 nan 0.000 0.444 105 G N -0.630 108.171 108.800 0.002 0.000 2.363 105 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.238 105 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.238 105 G C 0.432 175.348 174.900 0.026 0.000 1.062 105 G CA 0.200 45.309 45.100 0.015 0.000 0.629 105 G HN 0.391 nan 8.290 nan 0.000 0.514 106 I N 3.136 123.721 120.570 0.026 0.000 2.517 106 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 106 I C 1.161 177.261 176.117 -0.029 0.000 1.106 106 I CA 0.683 61.995 61.300 0.021 0.000 1.402 106 I CB 0.949 38.951 38.000 0.003 0.000 1.399 106 I HN 0.350 nan 8.210 nan 0.000 0.535 107 T N 5.390 119.922 114.554 -0.036 0.000 2.829 107 T HA 0.747 5.097 4.350 -0.000 0.000 0.282 107 T C -0.520 174.116 174.700 -0.108 0.000 0.990 107 T CA -0.695 61.370 62.100 -0.057 0.000 1.028 107 T CB 1.526 70.373 68.868 -0.036 0.000 0.951 107 T HN 0.496 nan 8.240 nan 0.000 0.460 108 I N -0.388 120.115 120.570 -0.111 0.000 2.752 108 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 108 I C -1.686 174.348 176.117 -0.138 0.000 1.219 108 I CA -1.088 60.121 61.300 -0.152 0.000 1.030 108 I CB 2.083 39.968 38.000 -0.192 0.000 1.259 108 I HN 0.511 nan 8.210 nan 0.000 0.423 109 N N 4.312 122.916 118.700 -0.160 0.000 2.434 109 N HA 0.836 5.576 4.740 -0.000 0.000 0.272 109 N C -0.955 174.415 175.510 -0.233 0.000 1.040 109 N CA -0.206 52.747 53.050 -0.162 0.000 0.956 109 N CB 1.888 40.291 38.487 -0.140 0.000 1.108 109 N HN 0.955 nan 8.380 nan 0.000 0.481 110 A N 0.911 123.580 122.820 -0.250 0.000 2.517 110 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 110 A C -1.257 176.045 177.584 -0.470 0.000 1.050 110 A CA -0.761 51.042 52.037 -0.390 0.000 0.694 110 A CB 1.062 19.814 19.000 -0.413 0.000 1.277 110 A HN 0.638 nan 8.150 nan 0.000 0.400 111 A N 2.166 124.717 122.820 -0.449 0.000 2.305 111 A HA 0.756 5.076 4.320 -0.000 0.000 0.322 111 A C -0.697 176.629 177.584 -0.431 0.000 1.187 111 A CA -0.458 51.377 52.037 -0.338 0.000 0.825 111 A CB 0.462 19.350 19.000 -0.187 0.000 1.164 111 A HN 0.814 nan 8.150 nan 0.000 0.498 112 H N 1.625 120.692 119.070 -0.004 0.000 2.589 112 H HA 0.516 5.072 4.556 -0.000 0.000 0.335 112 H C -0.451 174.895 175.328 0.030 0.000 1.019 112 H CA -0.332 55.731 56.048 0.026 0.000 1.213 112 H CB 1.551 31.317 29.762 0.008 0.000 1.472 112 H HN 0.652 nan 8.280 nan 0.000 0.508 113 V N 0.603 120.613 119.914 0.161 0.000 3.001 113 V HA 0.649 4.768 4.120 -0.000 0.000 0.314 113 V C -0.246 175.898 176.094 0.084 0.000 1.099 113 V CA -0.942 61.423 62.300 0.108 0.000 0.989 113 V CB 3.019 34.888 31.823 0.076 0.000 1.040 113 V HN 0.680 nan 8.190 nan 0.000 0.434 114 E N 1.897 122.146 120.200 0.082 0.000 2.248 114 E HA 0.685 5.035 4.350 -0.000 0.000 0.267 114 E C -1.950 174.718 176.600 0.114 0.000 0.877 114 E CA -0.514 55.882 56.400 -0.006 0.000 0.759 114 E CB 2.591 32.371 29.700 0.134 0.000 1.182 114 E HN 0.886 nan 8.360 nan 0.000 0.418 115 Y N -1.786 118.587 120.300 0.121 0.000 2.609 115 Y HA 0.679 5.229 4.550 0.000 0.000 0.336 115 Y C -0.997 175.050 175.900 0.246 0.000 1.129 115 Y CA -1.150 57.045 58.100 0.159 0.000 1.040 115 Y CB 1.355 39.867 38.460 0.087 0.000 1.310 115 Y HN 0.209 nan 8.280 nan 0.000 0.460 116 S N 1.030 117.015 115.700 0.475 0.000 2.521 116 S HA 0.673 5.143 4.470 -0.000 0.000 0.295 116 S C -0.522 174.300 174.600 0.369 0.000 1.098 116 S CA -0.678 57.774 58.200 0.420 0.000 0.999 116 S CB 1.705 65.103 63.200 0.330 0.000 1.034 116 S HN 0.938 nan 8.310 nan 0.000 0.483 117 T N -0.388 114.397 114.554 0.387 0.000 2.912 117 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 117 T C 1.462 176.276 174.700 0.190 0.000 0.989 117 T CA -0.319 61.947 62.100 0.278 0.000 0.995 117 T CB 0.995 70.061 68.868 0.330 0.000 1.077 117 T HN 0.533 nan 8.240 nan 0.000 0.531 118 A N 0.570 123.471 122.820 0.135 0.000 1.978 118 A HA 0.128 4.448 4.320 -0.000 0.000 0.220 118 A C 2.495 180.132 177.584 0.089 0.000 1.170 118 A CA 1.928 54.023 52.037 0.097 0.000 0.636 118 A CB -1.461 17.583 19.000 0.074 0.000 0.810 118 A HN 1.194 nan 8.150 nan 0.000 0.448 119 A N -1.347 121.535 122.820 0.102 0.000 1.935 119 A HA 0.281 4.601 4.320 -0.000 0.000 0.214 119 A C 1.342 178.951 177.584 0.042 0.000 1.178 119 A CA 0.677 52.758 52.037 0.074 0.000 0.640 119 A CB 0.098 19.148 19.000 0.084 0.000 0.825 119 A HN 0.515 nan 8.150 nan 0.000 0.447 120 R N -2.341 118.185 120.500 0.043 0.000 2.817 120 R HA 0.487 4.827 4.340 -0.000 0.000 0.268 120 R C -1.380 174.853 176.300 -0.111 0.000 1.027 120 R CA -0.790 55.232 56.100 -0.130 0.000 0.928 120 R CB 1.061 31.084 30.300 -0.461 0.000 1.228 120 R HN 0.423 nan 8.270 nan 0.000 0.469 121 H N 0.480 119.380 119.070 -0.284 0.000 2.457 121 H HA 0.439 4.995 4.556 -0.000 0.000 0.335 121 H C -1.498 173.605 175.328 -0.376 0.000 1.115 121 H CA -0.392 55.576 56.048 -0.133 0.000 1.219 121 H CB 0.674 30.452 29.762 0.026 0.000 1.471 121 H HN 0.389 nan 8.280 nan 0.000 0.491 122 Y N 2.098 121.952 120.300 -0.743 0.000 2.462 122 Y HA 0.603 5.153 4.550 -0.000 0.000 0.346 122 Y C -0.364 175.086 175.900 -0.750 0.000 0.976 122 Y CA -0.892 56.758 58.100 -0.750 0.000 1.044 122 Y CB 2.122 40.105 38.460 -0.794 0.000 1.230 122 Y HN 0.835 nan 8.280 nan 0.000 0.455 123 A N 2.391 125.053 122.820 -0.262 0.000 2.267 123 A HA 0.463 4.783 4.320 -0.000 0.000 0.315 123 A C -1.566 176.013 177.584 -0.008 0.000 1.297 123 A CA -0.482 51.527 52.037 -0.047 0.000 0.865 123 A CB -0.171 18.915 19.000 0.144 0.000 1.165 123 A HN 0.923 nan 8.150 nan 0.000 0.513 124 H N 1.764 120.780 119.070 -0.089 0.000 2.511 124 H HA 0.568 5.124 4.556 -0.000 0.000 0.328 124 H C -0.516 174.866 175.328 0.090 0.000 1.044 124 H CA -0.098 55.954 56.048 0.007 0.000 1.212 124 H CB 1.127 30.926 29.762 0.062 0.000 1.428 124 H HN 0.478 nan 8.280 nan 0.000 0.483 125 T N 4.615 119.231 114.554 0.104 0.000 2.794 125 T HA 0.189 4.538 4.350 -0.000 0.000 0.280 125 T C -0.954 173.785 174.700 0.066 0.000 0.987 125 T CA -0.571 61.591 62.100 0.104 0.000 0.993 125 T CB 0.975 69.898 68.868 0.091 0.000 0.939 125 T HN 0.672 nan 8.240 nan 0.000 0.449 126 D N 1.250 121.667 120.400 0.029 0.000 2.896 126 D HA 0.516 5.156 4.640 -0.000 0.000 0.241 126 D C -1.101 175.101 176.300 -0.163 0.000 1.188 126 D CA -0.378 53.664 54.000 0.071 0.000 0.879 126 D CB 0.974 41.875 40.800 0.169 0.000 1.553 126 D HN 0.522 nan 8.370 nan 0.000 0.515 127 C N 4.692 123.806 119.300 -0.311 0.000 2.493 127 C HA 0.480 4.939 4.460 -0.000 0.000 0.326 127 C C -1.241 173.596 174.990 -0.256 0.000 1.200 127 C CA -1.231 57.459 59.018 -0.548 0.000 1.739 127 C CB 1.803 28.834 27.740 -1.183 0.000 2.300 127 C HN 0.639 nan 8.230 nan 0.000 0.500 128 P HA 0.035 nan 4.420 nan 0.000 0.213 128 P C 0.539 177.856 177.300 0.027 0.000 1.170 128 P CA 1.331 64.395 63.100 -0.060 0.000 0.898 128 P CB 0.136 31.782 31.700 -0.090 0.000 0.787 129 G N -3.098 105.695 108.800 -0.011 0.000 2.473 129 G HA2 0.237 4.197 3.960 -0.000 0.000 0.321 129 G HA3 0.237 4.197 3.960 -0.000 0.000 0.321 129 G C 0.023 175.042 174.900 0.199 0.000 1.200 129 G CA -0.164 44.987 45.100 0.086 0.000 0.963 129 G HN 0.077 nan 8.290 nan 0.000 0.483 130 H N 1.333 120.507 119.070 0.174 0.000 2.357 130 H HA -0.173 4.383 4.556 -0.000 0.000 0.296 130 H C 2.537 177.972 175.328 0.179 0.000 1.108 130 H CA 2.908 59.118 56.048 0.270 0.000 1.273 130 H CB -0.009 29.808 29.762 0.091 0.000 1.367 130 H HN 0.479 nan 8.280 nan 0.000 0.498 131 A N 0.435 123.221 122.820 -0.057 0.000 1.978 131 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 131 A C 2.127 179.583 177.584 -0.213 0.000 1.170 131 A CA 1.853 53.796 52.037 -0.156 0.000 0.636 131 A CB -0.385 18.578 19.000 -0.061 0.000 0.810 131 A HN 0.613 nan 8.150 nan 0.000 0.448 132 D N -1.316 118.966 120.400 -0.198 0.000 2.117 132 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 132 D C 1.721 177.813 176.300 -0.346 0.000 0.982 132 D CA 1.368 55.189 54.000 -0.297 0.000 0.828 132 D CB -0.400 40.185 40.800 -0.358 0.000 0.967 132 D HN 0.639 nan 8.370 nan 0.000 0.464 133 Y N 1.295 121.450 120.300 -0.242 0.000 2.145 133 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 133 Y C 2.674 178.390 175.900 -0.307 0.000 1.145 133 Y CA 0.583 58.491 58.100 -0.320 0.000 1.148 133 Y CB -0.609 37.521 38.460 -0.549 0.000 0.981 133 Y HN -0.198 nan 8.280 nan 0.000 0.507 134 V N 0.346 120.151 119.914 -0.182 0.000 2.255 134 V HA -0.354 3.765 4.120 -0.000 0.000 0.247 134 V C 2.116 178.106 176.094 -0.174 0.000 1.051 134 V CA 2.187 64.379 62.300 -0.180 0.000 1.018 134 V CB -0.605 31.071 31.823 -0.244 0.000 0.641 134 V HN 0.379 nan 8.190 nan 0.000 0.445 135 K N 0.122 120.362 120.400 -0.267 0.000 2.057 135 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 135 K C 2.084 178.547 176.600 -0.227 0.000 1.049 135 K CA 1.837 57.917 56.287 -0.344 0.000 0.931 135 K CB -0.361 31.817 32.500 -0.537 0.000 0.714 135 K HN 0.464 nan 8.250 nan 0.000 0.440 136 N N 0.839 119.418 118.700 -0.202 0.000 2.120 136 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 136 N C 1.659 177.112 175.510 -0.095 0.000 1.024 136 N CA 1.448 54.410 53.050 -0.147 0.000 0.852 136 N CB 0.060 38.448 38.487 -0.165 0.000 1.003 136 N HN 0.105 nan 8.380 nan 0.000 0.424 137 M N -0.505 119.045 119.600 -0.083 0.000 2.236 137 M HA 0.014 4.493 4.480 -0.000 0.000 0.266 137 M C 1.907 178.178 176.300 -0.048 0.000 1.070 137 M CA 0.898 56.169 55.300 -0.048 0.000 1.137 137 M CB -0.144 32.437 32.600 -0.032 0.000 1.378 137 M HN 0.185 nan 8.290 nan 0.000 0.426 138 I N 0.246 120.778 120.570 -0.063 0.000 2.226 138 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 138 I C 2.587 178.654 176.117 -0.085 0.000 1.100 138 I CA 1.901 63.163 61.300 -0.062 0.000 1.374 138 I CB -0.582 37.389 38.000 -0.047 0.000 1.057 138 I HN 0.433 nan 8.210 nan 0.000 0.413 139 T N -2.066 112.436 114.554 -0.087 0.000 3.043 139 T HA 0.148 4.497 4.350 -0.000 0.000 0.263 139 T C 1.566 176.228 174.700 -0.063 0.000 1.094 139 T CA 0.530 62.581 62.100 -0.081 0.000 1.127 139 T CB 0.070 68.891 68.868 -0.079 0.000 0.905 139 T HN 0.532 nan 8.240 nan 0.000 0.490 140 G N 0.855 109.623 108.800 -0.054 0.000 2.221 140 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 140 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 140 G C 0.671 175.552 174.900 -0.033 0.000 1.041 140 G CA 0.569 45.648 45.100 -0.035 0.000 0.807 140 G HN 0.514 nan 8.290 nan 0.000 0.502 141 T N -0.263 114.266 114.554 -0.041 0.000 2.746 141 T HA 0.230 4.580 4.350 -0.000 0.000 0.267 141 T C 1.588 176.274 174.700 -0.023 0.000 1.039 141 T CA 1.889 63.968 62.100 -0.035 0.000 1.142 141 T CB 0.059 68.903 68.868 -0.040 0.000 0.866 141 T HN 1.565 nan 8.240 nan 0.000 0.444 142 A N 3.259 126.075 122.820 -0.006 0.000 2.316 142 A HA 0.542 4.862 4.320 -0.000 0.000 0.324 142 A C -2.498 175.090 177.584 0.007 0.000 1.375 142 A CA -1.826 50.220 52.037 0.014 0.000 0.882 142 A CB 0.552 19.610 19.000 0.096 0.000 1.152 142 A HN 0.150 nan 8.150 nan 0.000 0.512 143 P HA 0.208 nan 4.420 nan 0.000 0.265 143 P C -0.897 176.410 177.300 0.012 0.000 1.193 143 P CA 0.359 63.464 63.100 0.008 0.000 0.765 143 P CB 0.844 32.550 31.700 0.011 0.000 0.823 144 L N 3.081 124.312 121.223 0.015 0.000 2.381 144 L HA 0.292 4.632 4.340 -0.000 0.000 0.274 144 L C 0.929 177.816 176.870 0.029 0.000 0.988 144 L CA -0.532 54.317 54.840 0.015 0.000 0.824 144 L CB 2.097 44.166 42.059 0.017 0.000 1.263 144 L HN 0.242 nan 8.230 nan 0.000 0.410 145 D N 1.961 122.375 120.400 0.023 0.000 2.327 145 D HA 0.194 4.833 4.640 -0.000 0.000 0.205 145 D C 0.729 177.077 176.300 0.080 0.000 0.989 145 D CA 0.523 54.547 54.000 0.041 0.000 0.873 145 D CB 1.440 42.243 40.800 0.005 0.000 0.955 145 D HN 0.679 nan 8.370 nan 0.000 0.515 146 G N -0.705 108.138 108.800 0.071 0.000 2.601 146 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 146 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 146 G C -1.494 173.435 174.900 0.049 0.000 1.456 146 G CA -0.473 44.687 45.100 0.099 0.000 0.804 146 G HN 0.126 nan 8.290 nan 0.000 0.499 147 C N -0.004 119.322 119.300 0.043 0.000 2.707 147 C HA 0.716 5.176 4.460 -0.000 0.000 0.313 147 C C 0.006 174.995 174.990 -0.002 0.000 1.209 147 C CA -0.528 58.485 59.018 -0.009 0.000 1.635 147 C CB 1.125 28.844 27.740 -0.034 0.000 2.206 147 C HN 0.605 nan 8.230 nan 0.000 0.485 148 I N 3.009 123.567 120.570 -0.021 0.000 2.359 148 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 148 I C -0.461 175.666 176.117 0.016 0.000 1.018 148 I CA -0.290 61.020 61.300 0.017 0.000 1.173 148 I CB 0.880 38.898 38.000 0.030 0.000 1.326 148 I HN 0.398 nan 8.210 nan 0.000 0.462 149 L N 8.843 130.074 121.223 0.013 0.000 2.313 149 L HA 0.393 4.733 4.340 -0.000 0.000 0.282 149 L C -0.421 176.492 176.870 0.073 0.000 1.092 149 L CA 0.103 54.947 54.840 0.006 0.000 0.831 149 L CB 1.110 43.144 42.059 -0.040 0.000 1.159 149 L HN 0.269 nan 8.230 nan 0.000 0.442 150 V N 6.096 126.067 119.914 0.096 0.000 2.398 150 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 150 V C -0.395 175.809 176.094 0.183 0.000 1.026 150 V CA -0.612 61.792 62.300 0.174 0.000 0.868 150 V CB 1.691 33.636 31.823 0.204 0.000 0.982 150 V HN 0.535 nan 8.190 nan 0.000 0.443 151 V N 3.615 123.626 119.914 0.161 0.000 2.577 151 V HA 0.674 4.794 4.120 -0.000 0.000 0.303 151 V C 0.303 176.399 176.094 0.004 0.000 1.042 151 V CA -0.814 61.593 62.300 0.180 0.000 0.872 151 V CB 1.872 33.742 31.823 0.078 0.000 0.998 151 V HN 0.978 nan 8.190 nan 0.000 0.423 152 A N 3.313 125.984 122.820 -0.248 0.000 2.409 152 A HA 0.661 4.981 4.320 -0.000 0.000 0.267 152 A C 1.408 178.838 177.584 -0.256 0.000 1.127 152 A CA 0.404 52.229 52.037 -0.354 0.000 0.795 152 A CB 0.769 19.366 19.000 -0.671 0.000 1.061 152 A HN 1.413 nan 8.150 nan 0.000 0.502 153 A N 3.025 125.744 122.820 -0.169 0.000 1.933 153 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 153 A C 1.870 179.381 177.584 -0.122 0.000 1.175 153 A CA 1.713 53.671 52.037 -0.131 0.000 0.628 153 A CB -0.559 18.370 19.000 -0.117 0.000 0.814 153 A HN 0.984 nan 8.150 nan 0.000 0.444 154 N N -0.374 118.249 118.700 -0.129 0.000 2.459 154 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 154 N C 0.252 175.693 175.510 -0.115 0.000 1.046 154 N CA 1.682 54.669 53.050 -0.105 0.000 0.904 154 N CB -0.357 38.077 38.487 -0.089 0.000 0.964 154 N HN 0.397 nan 8.380 nan 0.000 0.444 155 D N -0.762 119.532 120.400 -0.177 0.000 2.422 155 D HA 0.257 4.897 4.640 -0.000 0.000 0.218 155 D C 0.813 177.042 176.300 -0.119 0.000 1.047 155 D CA 1.106 55.009 54.000 -0.162 0.000 0.885 155 D CB 0.630 41.280 40.800 -0.249 0.000 1.035 155 D HN 0.430 nan 8.370 nan 0.000 0.502 156 G N 0.988 109.710 108.800 -0.130 0.000 2.860 156 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.553 156 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.553 156 G C -2.573 172.334 174.900 0.012 0.000 1.439 156 G CA -1.120 43.944 45.100 -0.059 0.000 0.879 156 G HN -0.023 nan 8.290 nan 0.000 0.545 157 P HA 0.259 nan 4.420 nan 0.000 0.263 157 P C 0.302 177.578 177.300 -0.039 0.000 1.195 157 P CA 0.392 63.503 63.100 0.017 0.000 0.762 157 P CB 0.438 32.141 31.700 0.006 0.000 0.799 158 M N 5.548 125.076 119.600 -0.120 0.000 2.849 158 M HA 0.336 4.816 4.480 -0.000 0.000 0.299 158 M C -1.589 174.568 176.300 -0.238 0.000 1.223 158 M CA -2.653 52.450 55.300 -0.328 0.000 0.856 158 M CB 0.376 32.412 32.600 -0.940 0.000 1.680 158 M HN 0.040 nan 8.290 nan 0.000 0.506 159 P HA -0.158 nan 4.420 nan 0.000 0.215 159 P C 1.015 178.231 177.300 -0.139 0.000 1.163 159 P CA 1.756 64.796 63.100 -0.100 0.000 0.894 159 P CB 0.132 31.795 31.700 -0.063 0.000 0.791 160 Q N -1.543 118.193 119.800 -0.108 0.000 2.291 160 Q HA -0.094 4.246 4.340 -0.000 0.000 0.205 160 Q C 1.959 177.626 176.000 -0.554 0.000 0.970 160 Q CA 1.481 56.992 55.803 -0.488 0.000 0.876 160 Q CB -0.701 27.600 28.738 -0.728 0.000 0.935 160 Q HN 0.292 nan 8.270 nan 0.000 0.455 161 T N 0.588 114.955 114.554 -0.312 0.000 2.708 161 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 161 T C 1.653 176.202 174.700 -0.251 0.000 1.037 161 T CA 1.247 63.197 62.100 -0.251 0.000 1.146 161 T CB -0.101 68.684 68.868 -0.138 0.000 0.865 161 T HN 0.290 nan 8.240 nan 0.000 0.435 162 R N 0.817 121.181 120.500 -0.226 0.000 2.066 162 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 162 R C 2.595 178.655 176.300 -0.400 0.000 1.131 162 R CA 1.286 57.193 56.100 -0.323 0.000 0.955 162 R CB -0.251 30.011 30.300 -0.064 0.000 0.851 162 R HN 0.474 nan 8.270 nan 0.000 0.432 163 E N 0.245 120.332 120.200 -0.188 0.000 2.110 163 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 163 E C 1.701 178.334 176.600 0.055 0.000 0.988 163 E CA 1.214 57.595 56.400 -0.031 0.000 0.804 163 E CB 0.067 29.837 29.700 0.117 0.000 0.745 163 E HN 0.568 nan 8.360 nan 0.000 0.458 164 H N -0.348 118.651 119.070 -0.117 0.000 2.395 164 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 164 H C 2.315 177.546 175.328 -0.162 0.000 1.070 164 H CA 0.681 56.653 56.048 -0.126 0.000 1.356 164 H CB 0.217 29.861 29.762 -0.197 0.000 1.401 164 H HN 0.159 nan 8.280 nan 0.000 0.524 165 L N 0.280 121.412 121.223 -0.150 0.000 2.046 165 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 165 L C 2.474 179.265 176.870 -0.132 0.000 1.077 165 L CA 0.446 55.163 54.840 -0.205 0.000 0.747 165 L CB -0.200 41.624 42.059 -0.391 0.000 0.896 165 L HN 0.235 nan 8.230 nan 0.000 0.432 166 L N -0.086 120.928 121.223 -0.349 0.000 1.994 166 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 166 L C 2.330 179.249 176.870 0.082 0.000 1.071 166 L CA 1.795 56.609 54.840 -0.043 0.000 0.745 166 L CB -0.538 41.526 42.059 0.009 0.000 0.892 166 L HN 0.089 nan 8.230 nan 0.000 0.431 167 L N -0.564 120.693 121.223 0.055 0.000 2.012 167 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 167 L C 2.685 179.597 176.870 0.071 0.000 1.073 167 L CA 1.339 56.219 54.840 0.066 0.000 0.748 167 L CB -0.927 41.163 42.059 0.052 0.000 0.891 167 L HN 0.431 nan 8.230 nan 0.000 0.431 168 A N -0.058 122.807 122.820 0.076 0.000 1.908 168 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 168 A C 2.324 180.016 177.584 0.179 0.000 1.181 168 A CA 2.063 54.167 52.037 0.111 0.000 0.627 168 A CB -0.497 18.565 19.000 0.102 0.000 0.818 168 A HN 0.287 nan 8.150 nan 0.000 0.445 169 R N -0.068 120.564 120.500 0.221 0.000 2.066 169 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 169 R C 2.253 178.596 176.300 0.071 0.000 1.131 169 R CA 2.007 58.187 56.100 0.134 0.000 0.955 169 R CB -0.604 29.766 30.300 0.117 0.000 0.851 169 R HN 0.690 nan 8.270 nan 0.000 0.432 170 Q N -0.033 119.820 119.800 0.088 0.000 2.291 170 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 170 Q C 1.619 177.652 176.000 0.054 0.000 0.976 170 Q CA 1.530 57.374 55.803 0.068 0.000 0.875 170 Q CB -0.149 28.637 28.738 0.080 0.000 0.927 170 Q HN 0.599 nan 8.270 nan 0.000 0.450 171 I N -4.662 115.940 120.570 0.054 0.000 3.875 171 I HA 0.392 4.561 4.170 -0.000 0.000 0.329 171 I C 0.878 177.020 176.117 0.042 0.000 1.295 171 I CA 0.509 61.834 61.300 0.042 0.000 1.129 171 I CB 0.258 38.277 38.000 0.032 0.000 1.008 171 I HN 0.141 nan 8.210 nan 0.000 0.413 172 G N 1.331 110.156 108.800 0.042 0.000 2.159 172 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.227 172 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.227 172 G C 0.093 175.022 174.900 0.048 0.000 0.986 172 G CA -0.007 45.113 45.100 0.033 0.000 0.651 172 G HN 0.262 nan 8.290 nan 0.000 0.523 173 V N 0.736 120.702 119.914 0.087 0.000 2.508 173 V HA 0.360 4.480 4.120 -0.000 0.000 0.281 173 V C 1.147 177.338 176.094 0.160 0.000 1.041 173 V CA 0.857 63.239 62.300 0.138 0.000 1.016 173 V CB 1.364 33.289 31.823 0.171 0.000 0.984 173 V HN 0.469 nan 8.190 nan 0.000 0.478 174 E N 2.259 122.503 120.200 0.074 0.000 2.511 174 E HA 0.185 4.535 4.350 -0.000 0.000 0.209 174 E C -0.259 176.174 176.600 -0.278 0.000 0.986 174 E CA -0.024 56.283 56.400 -0.156 0.000 0.974 174 E CB 0.530 30.021 29.700 -0.349 0.000 1.030 174 E HN 0.724 nan 8.360 nan 0.000 0.490 175 H N 0.292 119.499 119.070 0.228 0.000 2.658 175 H HA 0.408 4.964 4.556 -0.000 0.000 0.337 175 H C -0.931 174.488 175.328 0.152 0.000 1.009 175 H CA -0.485 55.638 56.048 0.124 0.000 1.231 175 H CB 1.888 31.577 29.762 -0.120 0.000 1.508 175 H HN -0.164 nan 8.280 nan 0.000 0.517 176 V N 3.733 123.814 119.914 0.279 0.000 2.709 176 V HA 0.295 4.415 4.120 -0.000 0.000 0.308 176 V C -0.122 176.090 176.094 0.198 0.000 1.062 176 V CA -0.811 61.547 62.300 0.097 0.000 0.901 176 V CB 2.660 34.339 31.823 -0.241 0.000 1.003 176 V HN 0.440 nan 8.190 nan 0.000 0.425 177 V N 4.565 124.559 119.914 0.133 0.000 2.581 177 V HA 0.589 4.709 4.120 -0.000 0.000 0.303 177 V C -0.292 175.830 176.094 0.047 0.000 1.041 177 V CA -0.580 61.773 62.300 0.088 0.000 0.907 177 V CB 2.153 34.046 31.823 0.117 0.000 0.994 177 V HN 0.622 nan 8.190 nan 0.000 0.442 178 V N 3.992 123.920 119.914 0.024 0.000 2.547 178 V HA 0.446 4.566 4.120 -0.000 0.000 0.299 178 V C -1.155 175.001 176.094 0.102 0.000 1.040 178 V CA -0.780 61.545 62.300 0.041 0.000 0.913 178 V CB 1.747 33.566 31.823 -0.008 0.000 0.992 178 V HN 0.771 nan 8.190 nan 0.000 0.449 179 Y N 3.095 123.390 120.300 -0.008 0.000 2.332 179 Y HA 0.590 5.140 4.550 -0.000 0.000 0.326 179 Y C -0.412 175.488 175.900 -0.001 0.000 0.978 179 Y CA -0.723 57.374 58.100 -0.004 0.000 1.205 179 Y CB 1.731 40.196 38.460 0.009 0.000 1.131 179 Y HN 0.392 nan 8.280 nan 0.000 0.462 180 V N 7.079 126.746 119.914 -0.413 0.000 2.372 180 V HA 0.157 4.277 4.120 -0.000 0.000 0.261 180 V C 0.074 175.873 176.094 -0.492 0.000 1.055 180 V CA -0.323 61.795 62.300 -0.303 0.000 0.930 180 V CB 0.328 32.012 31.823 -0.231 0.000 1.031 180 V HN 0.774 nan 8.190 nan 0.000 0.479 181 N N 3.567 122.126 118.700 -0.236 0.000 2.478 181 N HA 0.341 5.081 4.740 -0.000 0.000 0.275 181 N C 0.303 175.764 175.510 -0.083 0.000 1.221 181 N CA -0.545 52.446 53.050 -0.098 0.000 0.979 181 N CB 0.600 39.204 38.487 0.195 0.000 1.202 181 N HN 0.550 nan 8.380 nan 0.000 0.564 182 K N -0.952 119.436 120.400 -0.020 0.000 3.129 182 K HA -0.213 4.107 4.320 -0.000 0.000 0.273 182 K C 0.490 177.052 176.600 -0.063 0.000 1.123 182 K CA 0.559 56.824 56.287 -0.038 0.000 0.800 182 K CB -1.976 30.490 32.500 -0.057 0.000 1.238 182 K HN 0.531 nan 8.250 nan 0.000 0.492 183 A N 1.624 124.398 122.820 -0.077 0.000 2.019 183 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 183 A C 1.920 179.471 177.584 -0.054 0.000 1.164 183 A CA 1.859 53.847 52.037 -0.081 0.000 0.644 183 A CB -0.264 18.678 19.000 -0.098 0.000 0.805 183 A HN 0.638 nan 8.150 nan 0.000 0.449 184 D N 0.021 120.398 120.400 -0.039 0.000 2.310 184 D HA 0.022 4.662 4.640 -0.000 0.000 0.212 184 D C 1.429 177.709 176.300 -0.032 0.000 0.965 184 D CA 1.175 55.158 54.000 -0.030 0.000 0.879 184 D CB -0.196 40.592 40.800 -0.020 0.000 0.921 184 D HN 0.405 nan 8.370 nan 0.000 0.510 185 A N 0.494 123.291 122.820 -0.039 0.000 2.267 185 A HA 0.297 4.617 4.320 -0.000 0.000 0.213 185 A C 0.881 178.439 177.584 -0.044 0.000 1.192 185 A CA -0.259 51.754 52.037 -0.040 0.000 0.851 185 A CB 0.365 19.339 19.000 -0.043 0.000 0.881 185 A HN 0.111 nan 8.150 nan 0.000 0.494 186 V N 1.660 121.545 119.914 -0.048 0.000 2.432 186 V HA 0.082 4.202 4.120 -0.000 0.000 0.275 186 V C 0.914 176.985 176.094 -0.039 0.000 1.043 186 V CA -0.558 61.713 62.300 -0.048 0.000 0.925 186 V CB 1.326 33.115 31.823 -0.057 0.000 0.985 186 V HN 0.471 nan 8.190 nan 0.000 0.466 187 Q N 2.758 122.537 119.800 -0.035 0.000 2.135 187 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 187 Q C 0.588 176.571 176.000 -0.028 0.000 0.981 187 Q CA 1.420 57.206 55.803 -0.029 0.000 0.856 187 Q CB -0.204 28.519 28.738 -0.026 0.000 0.902 187 Q HN 1.038 nan 8.270 nan 0.000 0.425 188 D N -3.381 117.000 120.400 -0.031 0.000 2.692 188 D HA 0.170 4.810 4.640 -0.000 0.000 0.303 188 D C 0.100 176.379 176.300 -0.034 0.000 1.278 188 D CA -0.407 53.575 54.000 -0.030 0.000 0.852 188 D CB 0.329 41.113 40.800 -0.025 0.000 1.375 188 D HN -0.235 nan 8.370 nan 0.000 0.453 189 S N -0.393 115.288 115.700 -0.032 0.000 2.383 189 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 189 S C 1.432 176.012 174.600 -0.034 0.000 1.026 189 S CA 0.883 59.062 58.200 -0.035 0.000 0.981 189 S CB -0.222 62.960 63.200 -0.031 0.000 0.818 189 S HN 0.454 nan 8.310 nan 0.000 0.472 190 E N 1.328 121.511 120.200 -0.029 0.000 2.113 190 E HA -0.274 4.076 4.350 -0.000 0.000 0.210 190 E C 1.948 178.530 176.600 -0.030 0.000 1.040 190 E CA 1.504 57.888 56.400 -0.026 0.000 0.847 190 E CB -0.597 29.089 29.700 -0.023 0.000 0.755 190 E HN 0.472 nan 8.360 nan 0.000 0.459 191 M N 0.659 120.238 119.600 -0.034 0.000 2.065 191 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 191 M C 2.284 178.556 176.300 -0.045 0.000 1.071 191 M CA 1.490 56.766 55.300 -0.039 0.000 1.109 191 M CB -0.534 32.040 32.600 -0.043 0.000 1.313 191 M HN -0.019 nan 8.290 nan 0.000 0.408 192 V N 0.527 120.410 119.914 -0.051 0.000 2.231 192 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 192 V C 2.403 178.465 176.094 -0.052 0.000 1.054 192 V CA 2.523 64.787 62.300 -0.060 0.000 1.015 192 V CB -1.298 30.485 31.823 -0.066 0.000 0.638 192 V HN 0.706 nan 8.190 nan 0.000 0.444 193 E N -0.070 120.104 120.200 -0.043 0.000 2.130 193 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 193 E C 2.153 178.735 176.600 -0.031 0.000 0.998 193 E CA 1.568 57.946 56.400 -0.036 0.000 0.806 193 E CB -0.168 29.515 29.700 -0.030 0.000 0.738 193 E HN 0.606 nan 8.360 nan 0.000 0.459 194 L N -0.058 121.147 121.223 -0.030 0.000 2.109 194 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 194 L C 2.497 179.351 176.870 -0.026 0.000 1.086 194 L CA 0.512 55.337 54.840 -0.025 0.000 0.760 194 L CB -0.206 41.838 42.059 -0.025 0.000 0.910 194 L HN 0.104 nan 8.230 nan 0.000 0.437 195 V N -0.077 119.816 119.914 -0.035 0.000 2.307 195 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 195 V C 2.347 178.422 176.094 -0.032 0.000 1.045 195 V CA 1.728 64.006 62.300 -0.036 0.000 1.024 195 V CB -0.450 31.342 31.823 -0.052 0.000 0.651 195 V HN 0.438 nan 8.190 nan 0.000 0.449 196 E N 0.161 120.337 120.200 -0.039 0.000 2.049 196 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 196 E C 2.217 178.804 176.600 -0.022 0.000 1.007 196 E CA 1.668 58.046 56.400 -0.037 0.000 0.809 196 E CB -0.294 29.380 29.700 -0.044 0.000 0.749 196 E HN 0.506 nan 8.360 nan 0.000 0.450 197 L N 0.704 121.916 121.223 -0.018 0.000 2.042 197 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 197 L C 2.671 179.541 176.870 0.000 0.000 1.076 197 L CA 1.322 56.157 54.840 -0.009 0.000 0.749 197 L CB -0.479 41.574 42.059 -0.009 0.000 0.893 197 L HN 0.190 nan 8.230 nan 0.000 0.432 198 E N 0.693 120.892 120.200 -0.002 0.000 2.077 198 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 198 E C 2.320 178.933 176.600 0.021 0.000 0.989 198 E CA 1.179 57.584 56.400 0.008 0.000 0.800 198 E CB 0.005 29.706 29.700 0.002 0.000 0.746 198 E HN 0.460 nan 8.360 nan 0.000 0.452 199 I N 0.440 121.017 120.570 0.012 0.000 2.142 199 I HA -0.288 3.881 4.170 -0.000 0.000 0.240 199 I C 2.649 178.786 176.117 0.033 0.000 1.078 199 I CA 1.125 62.437 61.300 0.019 0.000 1.343 199 I CB -0.271 37.727 38.000 -0.003 0.000 1.046 199 I HN 0.065 nan 8.210 nan 0.000 0.405 200 R N 0.712 121.224 120.500 0.021 0.000 2.103 200 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 200 R C 2.161 178.494 176.300 0.056 0.000 1.142 200 R CA 1.688 57.807 56.100 0.032 0.000 0.960 200 R CB -0.399 29.910 30.300 0.016 0.000 0.858 200 R HN 0.507 nan 8.270 nan 0.000 0.439 201 E N 0.517 120.745 120.200 0.046 0.000 2.072 201 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 201 E C 1.987 178.635 176.600 0.081 0.000 0.985 201 E CA 0.916 57.346 56.400 0.049 0.000 0.801 201 E CB -0.143 29.576 29.700 0.031 0.000 0.750 201 E HN 0.114 nan 8.360 nan 0.000 0.452 202 L N 1.222 122.509 121.223 0.106 0.000 2.017 202 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 202 L C 2.081 179.121 176.870 0.283 0.000 1.073 202 L CA 1.508 56.465 54.840 0.194 0.000 0.745 202 L CB -0.383 41.778 42.059 0.170 0.000 0.894 202 L HN 0.110 nan 8.230 nan 0.000 0.432 203 L N -1.096 120.247 121.223 0.201 0.000 2.013 203 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 203 L C 2.349 179.406 176.870 0.311 0.000 1.073 203 L CA 2.016 57.005 54.840 0.249 0.000 0.753 203 L CB -1.159 40.987 42.059 0.145 0.000 0.890 203 L HN 0.298 nan 8.230 nan 0.000 0.432 204 T N -1.191 113.474 114.554 0.185 0.000 2.788 204 T HA -0.236 4.113 4.350 -0.000 0.000 0.268 204 T C 1.735 176.481 174.700 0.076 0.000 1.044 204 T CA 1.466 63.642 62.100 0.127 0.000 1.139 204 T CB -0.188 68.723 68.868 0.071 0.000 0.867 204 T HN 0.424 nan 8.240 nan 0.000 0.454 205 E N 0.300 120.526 120.200 0.045 0.000 2.209 205 E HA -0.133 4.216 4.350 -0.000 0.000 0.196 205 E C 0.528 176.931 176.600 -0.329 0.000 0.993 205 E CA 0.991 57.299 56.400 -0.152 0.000 0.819 205 E CB -0.167 29.402 29.700 -0.218 0.000 0.745 205 E HN 0.552 nan 8.360 nan 0.000 0.477 206 F N -0.714 119.307 119.950 0.117 0.000 2.750 206 F HA 0.371 4.898 4.527 -0.000 0.000 0.297 206 F C 1.317 177.131 175.800 0.024 0.000 1.138 206 F CA 0.354 58.428 58.000 0.123 0.000 1.346 206 F CB 1.284 40.415 39.000 0.219 0.000 0.965 206 F HN 0.197 nan 8.300 nan 0.000 0.514 207 G N -1.079 107.750 108.800 0.050 0.000 2.213 207 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.236 207 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.236 207 G C 0.108 174.885 174.900 -0.205 0.000 0.991 207 G CA -0.435 44.592 45.100 -0.122 0.000 0.629 207 G HN 0.301 nan 8.290 nan 0.000 0.517 208 Y N 0.584 120.937 120.300 0.088 0.000 2.326 208 Y HA 0.573 5.123 4.550 -0.000 0.000 0.324 208 Y C 1.217 177.164 175.900 0.079 0.000 1.291 208 Y CA -0.375 57.771 58.100 0.077 0.000 1.348 208 Y CB 0.673 39.195 38.460 0.105 0.000 1.294 208 Y HN -0.077 nan 8.280 nan 0.000 0.525 209 K N 1.303 121.863 120.400 0.266 0.000 2.180 209 K HA 0.140 4.460 4.320 -0.000 0.000 0.250 209 K C 1.092 177.795 176.600 0.171 0.000 1.135 209 K CA -0.008 56.390 56.287 0.186 0.000 1.037 209 K CB 0.235 32.846 32.500 0.185 0.000 1.624 209 K HN 1.028 nan 8.250 nan 0.000 0.382 210 G N 2.213 111.097 108.800 0.141 0.000 2.517 210 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.222 210 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.222 210 G C 1.176 176.104 174.900 0.047 0.000 1.109 210 G CA 0.758 45.912 45.100 0.091 0.000 0.746 210 G HN 0.447 nan 8.290 nan 0.000 0.576 211 E N 0.591 120.822 120.200 0.051 0.000 2.112 211 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 211 E C 2.398 179.008 176.600 0.016 0.000 0.979 211 E CA 0.929 57.346 56.400 0.029 0.000 0.814 211 E CB -0.151 29.570 29.700 0.036 0.000 0.762 211 E HN 0.463 nan 8.360 nan 0.000 0.460 212 E N 0.375 120.603 120.200 0.046 0.000 2.318 212 E HA -0.024 4.325 4.350 -0.000 0.000 0.193 212 E C 0.413 176.906 176.600 -0.178 0.000 0.998 212 E CA 0.426 56.846 56.400 0.034 0.000 0.859 212 E CB -0.153 29.663 29.700 0.193 0.000 0.812 212 E HN 0.175 nan 8.360 nan 0.000 0.492 213 T N 0.731 115.178 114.554 -0.180 0.000 2.829 213 T HA 0.186 4.536 4.350 -0.000 0.000 0.293 213 T C -2.512 171.964 174.700 -0.374 0.000 0.970 213 T CA -1.723 60.119 62.100 -0.431 0.000 1.168 213 T CB 0.681 69.491 68.868 -0.097 0.000 0.911 213 T HN -0.238 nan 8.240 nan 0.000 0.535 214 P HA 0.349 nan 4.420 nan 0.000 0.267 214 P C -0.578 176.643 177.300 -0.131 0.000 1.205 214 P CA -0.226 62.724 63.100 -0.251 0.000 0.765 214 P CB 0.350 31.916 31.700 -0.223 0.000 0.828 215 I N 4.472 124.991 120.570 -0.086 0.000 2.439 215 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 215 I C -0.478 175.605 176.117 -0.057 0.000 1.021 215 I CA -0.755 60.508 61.300 -0.062 0.000 1.091 215 I CB 1.454 39.414 38.000 -0.066 0.000 1.242 215 I HN 0.112 nan 8.210 nan 0.000 0.439 216 I N 7.023 127.567 120.570 -0.042 0.000 2.377 216 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 216 I C -0.017 175.951 176.117 -0.247 0.000 0.987 216 I CA -0.635 60.632 61.300 -0.054 0.000 1.185 216 I CB 1.843 39.901 38.000 0.098 0.000 1.341 216 I HN 0.130 nan 8.210 nan 0.000 0.455 217 V N 5.158 124.934 119.914 -0.231 0.000 2.483 217 V HA 0.986 5.106 4.120 -0.000 0.000 0.295 217 V C 0.458 176.368 176.094 -0.308 0.000 1.035 217 V CA -0.136 61.969 62.300 -0.325 0.000 0.896 217 V CB 1.038 32.751 31.823 -0.185 0.000 0.986 217 V HN 1.000 nan 8.190 nan 0.000 0.447 218 G N 2.513 111.063 108.800 -0.418 0.000 2.341 218 G HA2 0.468 4.428 3.960 -0.000 0.000 0.299 218 G HA3 0.468 4.428 3.960 -0.000 0.000 0.299 218 G C -1.304 173.564 174.900 -0.053 0.000 1.274 218 G CA 0.010 45.021 45.100 -0.147 0.000 0.853 218 G HN 0.738 nan 8.290 nan 0.000 0.493 219 S N -0.637 115.132 115.700 0.114 0.000 2.733 219 S HA 0.588 5.058 4.470 -0.000 0.000 0.307 219 S C 1.154 175.862 174.600 0.181 0.000 1.127 219 S CA 0.716 58.988 58.200 0.120 0.000 1.097 219 S CB 0.945 64.171 63.200 0.042 0.000 1.003 219 S HN 1.767 nan 8.310 nan 0.000 0.477 220 A N 4.779 127.742 122.820 0.238 0.000 1.972 220 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 220 A C 1.863 179.472 177.584 0.043 0.000 1.169 220 A CA 1.239 53.335 52.037 0.099 0.000 0.635 220 A CB -0.584 18.453 19.000 0.062 0.000 0.810 220 A HN 0.799 nan 8.150 nan 0.000 0.446 221 L N -0.308 120.938 121.223 0.038 0.000 2.027 221 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 221 L C 2.495 179.364 176.870 -0.002 0.000 1.074 221 L CA 2.068 56.906 54.840 -0.003 0.000 0.745 221 L CB -0.922 41.123 42.059 -0.023 0.000 0.898 221 L HN 0.462 nan 8.230 nan 0.000 0.433 222 C N -0.571 118.734 119.300 0.009 0.000 2.413 222 C HA -0.148 4.312 4.460 -0.000 0.000 0.276 222 C C 2.988 177.975 174.990 -0.004 0.000 1.248 222 C CA 0.651 59.669 59.018 0.001 0.000 1.742 222 C CB -1.607 26.138 27.740 0.007 0.000 2.017 222 C HN 0.722 nan 8.230 nan 0.000 0.481 223 A N 0.211 123.035 122.820 0.007 0.000 1.865 223 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 223 A C 2.051 179.617 177.584 -0.029 0.000 1.191 223 A CA 1.921 53.951 52.037 -0.011 0.000 0.623 223 A CB -0.828 18.164 19.000 -0.013 0.000 0.826 223 A HN 0.483 nan 8.150 nan 0.000 0.444 224 L N 0.314 121.529 121.223 -0.013 0.000 2.042 224 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 224 L C 1.810 178.663 176.870 -0.027 0.000 1.076 224 L CA 2.385 57.226 54.840 0.001 0.000 0.749 224 L CB -0.569 41.517 42.059 0.046 0.000 0.893 224 L HN 0.544 nan 8.230 nan 0.000 0.432 225 E N -0.507 119.678 120.200 -0.025 0.000 2.445 225 E HA -0.005 4.345 4.350 -0.000 0.000 0.189 225 E C -0.297 176.276 176.600 -0.045 0.000 1.069 225 E CA 0.006 56.387 56.400 -0.033 0.000 0.871 225 E CB -0.002 29.684 29.700 -0.023 0.000 0.991 225 E HN 0.526 nan 8.360 nan 0.000 0.481 226 Q N 0.834 120.602 119.800 -0.053 0.000 2.447 226 Q HA -0.244 4.096 4.340 -0.000 0.000 0.348 226 Q C -0.429 175.549 176.000 -0.037 0.000 1.421 226 Q CA 0.692 56.463 55.803 -0.053 0.000 0.978 226 Q CB -1.624 27.070 28.738 -0.073 0.000 1.191 226 Q HN 0.421 nan 8.270 nan 0.000 0.371 227 R N -1.007 119.477 120.500 -0.026 0.000 2.774 227 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 227 R C -1.179 175.112 176.300 -0.014 0.000 1.000 227 R CA -1.014 55.074 56.100 -0.020 0.000 0.906 227 R CB 1.142 31.431 30.300 -0.019 0.000 1.227 227 R HN 0.013 nan 8.270 nan 0.000 0.468 228 D N 0.923 121.315 120.400 -0.013 0.000 3.082 228 D HA -0.089 4.551 4.640 -0.000 0.000 0.234 228 D C -1.846 174.450 176.300 -0.006 0.000 1.159 228 D CA 0.407 54.402 54.000 -0.009 0.000 0.875 228 D CB -0.472 40.324 40.800 -0.008 0.000 0.946 228 D HN 0.478 nan 8.370 nan 0.000 0.411 229 P HA -0.222 nan 4.420 nan 0.000 0.216 229 P C 1.481 178.781 177.300 0.000 0.000 1.154 229 P CA 1.423 64.520 63.100 -0.006 0.000 0.865 229 P CB 0.350 32.045 31.700 -0.008 0.000 0.789 230 E N -0.479 119.721 120.200 -0.001 0.000 2.031 230 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 230 E C 1.895 178.498 176.600 0.005 0.000 0.994 230 E CA 1.308 57.708 56.400 -0.000 0.000 0.800 230 E CB -1.077 28.619 29.700 -0.006 0.000 0.752 230 E HN 0.119 nan 8.360 nan 0.000 0.447 231 L N -0.877 120.348 121.223 0.004 0.000 2.072 231 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 231 L C 2.128 179.023 176.870 0.043 0.000 1.079 231 L CA 1.090 55.936 54.840 0.010 0.000 0.752 231 L CB -0.654 41.405 42.059 0.001 0.000 0.906 231 L HN 0.249 nan 8.230 nan 0.000 0.436 232 G N -0.329 108.491 108.800 0.033 0.000 2.672 232 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.200 232 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.200 232 G C 1.162 176.081 174.900 0.032 0.000 1.819 232 G CA 0.297 45.421 45.100 0.040 0.000 0.902 232 G HN 0.101 nan 8.290 nan 0.000 0.512 233 L N 0.835 122.060 121.223 0.003 0.000 2.040 233 L HA -0.237 4.103 4.340 -0.000 0.000 0.228 233 L C 2.684 179.556 176.870 0.004 0.000 1.092 233 L CA 2.652 57.486 54.840 -0.009 0.000 0.805 233 L CB -0.548 41.502 42.059 -0.016 0.000 0.905 233 L HN 0.146 nan 8.230 nan 0.000 0.443 234 K N -0.032 120.376 120.400 0.013 0.000 2.063 234 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 234 K C 2.317 178.941 176.600 0.040 0.000 1.048 234 K CA 1.703 58.001 56.287 0.019 0.000 0.928 234 K CB -1.138 31.370 32.500 0.014 0.000 0.713 234 K HN 0.745 nan 8.250 nan 0.000 0.442 235 S N 0.601 116.344 115.700 0.071 0.000 2.383 235 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 235 S C 2.243 176.951 174.600 0.180 0.000 1.026 235 S CA 1.141 59.428 58.200 0.145 0.000 0.981 235 S CB -0.570 62.755 63.200 0.209 0.000 0.818 235 S HN 0.005 nan 8.310 nan 0.000 0.472 236 V N 2.130 122.091 119.914 0.077 0.000 2.453 236 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 236 V C 2.859 178.930 176.094 -0.039 0.000 1.048 236 V CA 1.904 64.178 62.300 -0.044 0.000 1.049 236 V CB -0.919 30.837 31.823 -0.112 0.000 0.672 236 V HN 0.547 nan 8.190 nan 0.000 0.457 237 Q N -0.079 119.714 119.800 -0.012 0.000 2.084 237 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 237 Q C 2.313 178.322 176.000 0.014 0.000 0.978 237 Q CA 1.460 57.260 55.803 -0.006 0.000 0.844 237 Q CB -0.220 28.519 28.738 0.003 0.000 0.898 237 Q HN 0.593 nan 8.270 nan 0.000 0.426 238 K N 0.417 120.837 120.400 0.034 0.000 2.057 238 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 238 K C 2.075 178.706 176.600 0.052 0.000 1.049 238 K CA 0.907 57.220 56.287 0.044 0.000 0.931 238 K CB -0.198 32.332 32.500 0.049 0.000 0.714 238 K HN 0.067 nan 8.250 nan 0.000 0.440 239 L N 1.574 122.838 121.223 0.068 0.000 2.012 239 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 239 L C 1.860 178.738 176.870 0.012 0.000 1.073 239 L CA 1.617 56.496 54.840 0.065 0.000 0.748 239 L CB -0.403 41.678 42.059 0.037 0.000 0.891 239 L HN 0.130 nan 8.230 nan 0.000 0.431 240 L N -0.679 120.529 121.223 -0.026 0.000 2.046 240 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 240 L C 2.299 179.190 176.870 0.036 0.000 1.077 240 L CA 1.275 56.095 54.840 -0.034 0.000 0.747 240 L CB -0.922 41.105 42.059 -0.053 0.000 0.896 240 L HN 0.303 nan 8.230 nan 0.000 0.432 241 D N 0.391 120.819 120.400 0.047 0.000 2.117 241 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 241 D C 2.240 178.590 176.300 0.083 0.000 0.987 241 D CA 1.588 55.629 54.000 0.068 0.000 0.829 241 D CB -0.053 40.779 40.800 0.054 0.000 0.961 241 D HN 0.323 nan 8.370 nan 0.000 0.460 242 A N 0.710 123.574 122.820 0.073 0.000 1.902 242 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 242 A C 2.561 180.228 177.584 0.138 0.000 1.181 242 A CA 1.134 53.225 52.037 0.091 0.000 0.623 242 A CB -0.716 18.319 19.000 0.059 0.000 0.818 242 A HN 0.143 nan 8.150 nan 0.000 0.443 243 V N 0.669 120.647 119.914 0.107 0.000 2.295 243 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 243 V C 2.168 178.378 176.094 0.194 0.000 1.049 243 V CA 2.280 64.652 62.300 0.120 0.000 1.024 243 V CB -0.791 31.023 31.823 -0.015 0.000 0.648 243 V HN 0.504 nan 8.190 nan 0.000 0.447 244 D N -0.149 120.376 120.400 0.207 0.000 2.149 244 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 244 D C 2.215 178.605 176.300 0.150 0.000 0.990 244 D CA 2.000 56.142 54.000 0.237 0.000 0.839 244 D CB -0.139 40.778 40.800 0.196 0.000 0.948 244 D HN 0.448 nan 8.370 nan 0.000 0.460 245 T N -0.957 113.680 114.554 0.139 0.000 2.983 245 T HA -0.075 4.275 4.350 -0.000 0.000 0.250 245 T C 1.701 176.485 174.700 0.141 0.000 1.037 245 T CA 0.240 62.413 62.100 0.121 0.000 1.142 245 T CB -0.083 68.857 68.868 0.121 0.000 0.876 245 T HN 0.108 nan 8.240 nan 0.000 0.455 246 Y N 1.236 121.553 120.300 0.029 0.000 2.448 246 Y HA 0.410 4.960 4.550 -0.000 0.000 0.289 246 Y C 0.539 176.401 175.900 -0.063 0.000 1.114 246 Y CA -0.382 57.728 58.100 0.017 0.000 1.235 246 Y CB 0.089 38.593 38.460 0.072 0.000 1.045 246 Y HN 0.089 nan 8.280 nan 0.000 0.554 247 I N 4.962 125.525 120.570 -0.010 0.000 2.291 247 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 247 I C -2.171 173.854 176.117 -0.154 0.000 1.064 247 I CA -2.019 59.221 61.300 -0.100 0.000 1.269 247 I CB 0.822 38.876 38.000 0.090 0.000 1.418 247 I HN -0.008 nan 8.210 nan 0.000 0.485 248 P HA 0.085 nan 4.420 nan 0.000 0.271 248 P C -0.171 177.066 177.300 -0.104 0.000 1.218 248 P CA -0.170 62.799 63.100 -0.217 0.000 0.780 248 P CB 1.254 32.772 31.700 -0.302 0.000 0.901 249 V N 4.346 124.215 119.914 -0.075 0.000 2.963 249 V HA 0.065 4.185 4.120 -0.000 0.000 0.306 249 V C -1.646 174.426 176.094 -0.037 0.000 1.077 249 V CA -0.917 61.347 62.300 -0.060 0.000 1.124 249 V CB -0.621 31.173 31.823 -0.049 0.000 0.987 249 V HN 0.631 nan 8.190 nan 0.000 0.487 250 P HA 0.290 nan 4.420 nan 0.000 0.270 250 P C -0.446 176.858 177.300 0.006 0.000 1.223 250 P CA -0.033 63.066 63.100 -0.001 0.000 0.785 250 P CB 0.409 32.113 31.700 0.007 0.000 0.923 251 T N -2.267 112.296 114.554 0.014 0.000 2.896 251 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 251 T C 0.411 175.124 174.700 0.022 0.000 1.108 251 T CA -1.001 61.109 62.100 0.016 0.000 1.004 251 T CB 1.722 70.600 68.868 0.016 0.000 1.159 251 T HN 0.166 nan 8.240 nan 0.000 0.499 252 R N 0.479 120.993 120.500 0.023 0.000 2.320 252 R HA 0.142 4.482 4.340 -0.000 0.000 0.211 252 R C -0.453 175.864 176.300 0.029 0.000 0.931 252 R CA -0.126 55.990 56.100 0.026 0.000 1.071 252 R CB -0.253 30.062 30.300 0.025 0.000 1.025 252 R HN 0.704 nan 8.270 nan 0.000 0.495 253 D N 0.883 121.299 120.400 0.028 0.000 2.697 253 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 253 D C 0.634 176.954 176.300 0.033 0.000 1.152 253 D CA 0.645 54.663 54.000 0.029 0.000 0.666 253 D CB -1.120 39.698 40.800 0.030 0.000 1.037 253 D HN 0.345 nan 8.370 nan 0.000 0.423 254 L N 0.226 121.468 121.223 0.031 0.000 2.275 254 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 254 L C 2.549 179.443 176.870 0.039 0.000 1.119 254 L CA 1.039 55.901 54.840 0.036 0.000 0.790 254 L CB -0.238 41.838 42.059 0.029 0.000 0.919 254 L HN 0.161 nan 8.230 nan 0.000 0.443 255 E N 0.956 121.175 120.200 0.032 0.000 2.442 255 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 255 E C 0.377 176.994 176.600 0.028 0.000 1.030 255 E CA 0.139 56.556 56.400 0.029 0.000 0.869 255 E CB 0.021 29.734 29.700 0.022 0.000 0.857 255 E HN 0.355 nan 8.360 nan 0.000 0.505 256 K N 1.900 122.318 120.400 0.029 0.000 2.258 256 K HA 0.250 4.570 4.320 -0.000 0.000 0.264 256 K C -2.406 174.207 176.600 0.021 0.000 1.007 256 K CA -1.878 54.421 56.287 0.019 0.000 0.941 256 K CB 0.124 32.635 32.500 0.019 0.000 0.966 256 K HN -0.056 nan 8.250 nan 0.000 0.480 257 P HA -0.108 nan 4.420 nan 0.000 0.262 257 P C -0.560 176.700 177.300 -0.066 0.000 1.182 257 P CA 0.059 63.111 63.100 -0.079 0.000 0.761 257 P CB 0.094 31.710 31.700 -0.141 0.000 0.795 258 F N 4.063 123.996 119.950 -0.029 0.000 2.545 258 F HA 0.362 4.888 4.527 -0.000 0.000 0.348 258 F C -0.546 175.229 175.800 -0.041 0.000 1.163 258 F CA -0.573 57.407 58.000 -0.033 0.000 1.331 258 F CB -0.008 38.967 39.000 -0.041 0.000 1.138 258 F HN 0.200 nan 8.300 nan 0.000 0.602 259 L N 6.034 127.395 121.223 0.230 0.000 2.580 259 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 259 L C -2.080 174.886 176.870 0.160 0.000 0.955 259 L CA -0.837 54.066 54.840 0.105 0.000 0.886 259 L CB 1.618 43.694 42.059 0.029 0.000 1.263 259 L HN 0.888 nan 8.230 nan 0.000 0.406 260 L N 7.270 128.588 121.223 0.159 0.000 2.388 260 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 260 L C -2.612 174.322 176.870 0.107 0.000 0.995 260 L CA -1.786 53.124 54.840 0.116 0.000 0.864 260 L CB 1.638 43.758 42.059 0.102 0.000 1.216 260 L HN 0.393 nan 8.230 nan 0.000 0.430 261 P HA 0.079 nan 4.420 nan 0.000 0.271 261 P C -0.389 176.991 177.300 0.134 0.000 1.226 261 P CA -0.113 63.065 63.100 0.129 0.000 0.765 261 P CB 0.897 32.658 31.700 0.101 0.000 0.835 262 V N 5.181 125.200 119.914 0.176 0.000 2.439 262 V HA -0.018 4.102 4.120 -0.000 0.000 0.271 262 V C 1.549 177.722 176.094 0.131 0.000 1.040 262 V CA 0.588 62.988 62.300 0.168 0.000 1.002 262 V CB 0.344 32.296 31.823 0.215 0.000 1.000 262 V HN 0.600 nan 8.190 nan 0.000 0.477 263 E N 2.839 123.100 120.200 0.103 0.000 2.122 263 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 263 E C 0.835 177.486 176.600 0.085 0.000 0.977 263 E CA 0.944 57.397 56.400 0.087 0.000 0.820 263 E CB 0.483 30.225 29.700 0.070 0.000 0.770 263 E HN 0.820 nan 8.360 nan 0.000 0.462 264 S N -1.191 114.563 115.700 0.089 0.000 2.636 264 S HA 0.536 5.006 4.470 -0.000 0.000 0.268 264 S C -0.898 173.750 174.600 0.079 0.000 1.159 264 S CA -0.977 57.276 58.200 0.087 0.000 0.815 264 S CB 1.958 65.223 63.200 0.108 0.000 1.130 264 S HN -0.127 nan 8.310 nan 0.000 0.471 265 V N 2.150 122.105 119.914 0.070 0.000 2.760 265 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 265 V C -1.213 174.941 176.094 0.101 0.000 1.077 265 V CA -0.634 61.671 62.300 0.008 0.000 0.910 265 V CB 1.175 32.966 31.823 -0.053 0.000 1.008 265 V HN 1.150 nan 8.190 nan 0.000 0.424 266 Y N 0.973 121.265 120.300 -0.014 0.000 2.689 266 Y HA 0.886 5.436 4.550 -0.000 0.000 0.333 266 Y C -0.577 175.315 175.900 -0.013 0.000 1.190 266 Y CA -1.173 56.920 58.100 -0.012 0.000 1.063 266 Y CB 1.592 40.051 38.460 -0.002 0.000 1.294 266 Y HN 0.401 nan 8.280 nan 0.000 0.466 267 S N 1.204 117.046 115.700 0.236 0.000 2.536 267 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 267 S C -1.096 173.630 174.600 0.210 0.000 1.083 267 S CA -0.732 57.533 58.200 0.108 0.000 0.995 267 S CB 1.326 64.557 63.200 0.051 0.000 1.058 267 S HN 0.563 nan 8.310 nan 0.000 0.488 268 I N 2.998 123.642 120.570 0.124 0.000 2.411 268 I HA 0.318 4.487 4.170 -0.000 0.000 0.284 268 I C -2.590 173.564 176.117 0.061 0.000 1.012 268 I CA -2.420 58.956 61.300 0.126 0.000 1.119 268 I CB 1.867 39.947 38.000 0.132 0.000 1.261 268 I HN 0.297 nan 8.210 nan 0.000 0.448 269 P HA 0.043 nan 4.420 nan 0.000 0.264 269 P C 0.927 178.241 177.300 0.023 0.000 1.183 269 P CA 0.830 63.947 63.100 0.028 0.000 0.763 269 P CB 0.623 32.337 31.700 0.024 0.000 0.807 270 G N 2.814 111.623 108.800 0.015 0.000 2.234 270 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 270 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 270 G C 1.245 176.151 174.900 0.011 0.000 0.987 270 G CA 0.137 45.244 45.100 0.012 0.000 0.625 270 G HN 0.538 nan 8.290 nan 0.000 0.532 271 R N -0.216 120.293 120.500 0.014 0.000 2.215 271 R HA 0.483 4.823 4.340 -0.000 0.000 0.190 271 R C 1.322 177.620 176.300 -0.003 0.000 0.968 271 R CA 1.310 57.416 56.100 0.009 0.000 1.122 271 R CB 0.702 31.014 30.300 0.020 0.000 1.151 271 R HN 1.405 nan 8.270 nan 0.000 0.582 272 G N 0.096 108.891 108.800 -0.008 0.000 2.293 272 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.282 272 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.282 272 G C -1.057 173.807 174.900 -0.060 0.000 1.299 272 G CA -0.831 44.252 45.100 -0.028 0.000 1.018 272 G HN 0.019 nan 8.290 nan 0.000 0.478 273 T N 0.275 114.777 114.554 -0.086 0.000 2.856 273 T HA 0.578 4.928 4.350 -0.000 0.000 0.292 273 T C 0.018 174.591 174.700 -0.212 0.000 0.980 273 T CA -0.151 61.862 62.100 -0.145 0.000 1.091 273 T CB 1.526 70.315 68.868 -0.132 0.000 0.936 273 T HN 0.934 nan 8.240 nan 0.000 0.503 274 V N 3.892 123.565 119.914 -0.401 0.000 2.604 274 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 274 V C -0.063 175.770 176.094 -0.435 0.000 1.043 274 V CA -0.925 61.070 62.300 -0.508 0.000 0.888 274 V CB 1.855 33.064 31.823 -1.023 0.000 0.995 274 V HN 0.815 nan 8.190 nan 0.000 0.429 275 V N 1.407 121.211 119.914 -0.182 0.000 2.581 275 V HA 0.946 5.066 4.120 -0.000 0.000 0.303 275 V C 0.055 176.144 176.094 -0.008 0.000 1.041 275 V CA -0.321 61.952 62.300 -0.045 0.000 0.907 275 V CB 1.619 33.520 31.823 0.130 0.000 0.994 275 V HN 0.974 nan 8.190 nan 0.000 0.442 276 T N 0.510 115.094 114.554 0.050 0.000 2.950 276 T HA 0.988 5.338 4.350 -0.000 0.000 0.288 276 T C 0.123 174.861 174.700 0.062 0.000 1.035 276 T CA -0.140 62.000 62.100 0.067 0.000 1.028 276 T CB 1.492 70.432 68.868 0.119 0.000 1.109 276 T HN 2.230 nan 8.240 nan 0.000 0.514 277 G N 0.107 108.929 108.800 0.036 0.000 2.321 277 G HA2 0.454 4.414 3.960 -0.000 0.000 0.298 277 G HA3 0.454 4.414 3.960 -0.000 0.000 0.298 277 G C -1.162 173.745 174.900 0.012 0.000 1.385 277 G CA -0.855 44.267 45.100 0.038 0.000 0.856 277 G HN 0.820 nan 8.290 nan 0.000 0.584 278 T N 0.918 115.483 114.554 0.018 0.000 2.767 278 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 278 T C -0.022 174.691 174.700 0.021 0.000 0.973 278 T CA -0.331 61.774 62.100 0.007 0.000 0.996 278 T CB 1.421 70.295 68.868 0.010 0.000 0.927 278 T HN 0.531 nan 8.240 nan 0.000 0.456 279 L N 4.424 125.654 121.223 0.012 0.000 2.433 279 L HA 0.193 4.533 4.340 -0.000 0.000 0.275 279 L C 1.412 178.306 176.870 0.041 0.000 1.128 279 L CA 0.350 55.209 54.840 0.032 0.000 0.875 279 L CB 0.256 42.320 42.059 0.008 0.000 1.171 279 L HN 0.590 nan 8.230 nan 0.000 0.463 280 E N 4.813 125.047 120.200 0.056 0.000 2.216 280 E HA -0.016 4.333 4.350 -0.000 0.000 0.192 280 E C 0.170 176.800 176.600 0.050 0.000 0.988 280 E CA 0.551 56.980 56.400 0.049 0.000 0.834 280 E CB 0.121 29.852 29.700 0.050 0.000 0.772 280 E HN 0.703 nan 8.360 nan 0.000 0.479 281 R N -2.200 118.340 120.500 0.066 0.000 2.712 281 R HA 0.495 4.835 4.340 -0.000 0.000 0.272 281 R C 0.152 176.507 176.300 0.092 0.000 1.032 281 R CA -0.227 55.911 56.100 0.063 0.000 0.874 281 R CB 0.643 30.973 30.300 0.050 0.000 1.256 281 R HN 0.026 nan 8.270 nan 0.000 0.468 282 G N 0.705 109.552 108.800 0.080 0.000 2.741 282 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.222 282 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.222 282 G C -0.827 174.127 174.900 0.090 0.000 1.364 282 G CA -0.179 44.983 45.100 0.104 0.000 0.866 282 G HN 0.658 nan 8.290 nan 0.000 0.555 283 I N 0.149 120.778 120.570 0.099 0.000 2.545 283 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 283 I C 0.056 176.156 176.117 -0.028 0.000 1.040 283 I CA -0.782 60.536 61.300 0.030 0.000 1.068 283 I CB 1.927 39.943 38.000 0.026 0.000 1.251 283 I HN 0.551 nan 8.210 nan 0.000 0.424 284 L N 6.244 127.367 121.223 -0.167 0.000 2.333 284 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 284 L C -0.978 175.753 176.870 -0.232 0.000 1.004 284 L CA -0.560 54.038 54.840 -0.405 0.000 0.820 284 L CB 1.515 43.244 42.059 -0.549 0.000 1.247 284 L HN 0.647 nan 8.230 nan 0.000 0.416 285 K N 4.034 124.315 120.400 -0.200 0.000 2.316 285 K HA 0.337 4.657 4.320 -0.000 0.000 0.251 285 K C -0.845 175.691 176.600 -0.107 0.000 0.934 285 K CA -0.887 55.335 56.287 -0.110 0.000 0.802 285 K CB 2.760 35.228 32.500 -0.053 0.000 1.171 285 K HN 0.417 nan 8.250 nan 0.000 0.426 286 K N 0.645 121.000 120.400 -0.075 0.000 2.484 286 K HA -0.017 4.303 4.320 -0.000 0.000 0.280 286 K C 0.635 177.211 176.600 -0.039 0.000 1.013 286 K CA 1.450 57.703 56.287 -0.057 0.000 1.029 286 K CB 0.079 32.557 32.500 -0.037 0.000 0.902 286 K HN 0.827 nan 8.250 nan 0.000 0.481 287 G N 3.084 111.865 108.800 -0.032 0.000 2.213 287 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.236 287 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.236 287 G C -0.376 174.522 174.900 -0.004 0.000 0.991 287 G CA 0.050 45.142 45.100 -0.013 0.000 0.629 287 G HN 0.712 nan 8.290 nan 0.000 0.517 288 D N 1.816 122.205 120.400 -0.018 0.000 2.414 288 D HA 0.405 5.045 4.640 -0.000 0.000 0.242 288 D C 0.851 177.185 176.300 0.057 0.000 1.129 288 D CA 0.281 54.294 54.000 0.022 0.000 0.885 288 D CB 0.604 41.401 40.800 -0.005 0.000 1.198 288 D HN 0.532 nan 8.370 nan 0.000 0.437 289 E N 0.430 120.684 120.200 0.089 0.000 2.366 289 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 289 E C -0.206 176.483 176.600 0.148 0.000 1.051 289 E CA -0.374 56.075 56.400 0.083 0.000 0.884 289 E CB 0.794 30.525 29.700 0.052 0.000 1.006 289 E HN 0.550 nan 8.360 nan 0.000 0.417 290 C N 0.452 119.812 119.300 0.100 0.000 3.171 290 C HA 0.723 5.182 4.460 -0.000 0.000 0.308 290 C C -0.712 174.247 174.990 -0.052 0.000 1.334 290 C CA -0.868 58.205 59.018 0.091 0.000 1.473 290 C CB 1.372 29.167 27.740 0.091 0.000 1.866 290 C HN 0.950 nan 8.230 nan 0.000 0.465 291 E N 0.353 120.448 120.200 -0.176 0.000 2.272 291 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 291 E C -1.949 174.499 176.600 -0.252 0.000 0.877 291 E CA -0.468 55.855 56.400 -0.128 0.000 0.755 291 E CB 1.479 31.117 29.700 -0.103 0.000 1.192 291 E HN 0.599 nan 8.360 nan 0.000 0.422 292 F N 3.915 123.866 119.950 0.002 0.000 2.415 292 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 292 F C -0.269 175.519 175.800 -0.020 0.000 1.119 292 F CA -0.493 57.511 58.000 0.006 0.000 1.069 292 F CB 0.979 39.985 39.000 0.011 0.000 1.124 292 F HN 0.264 nan 8.300 nan 0.000 0.472 293 L N 2.895 124.180 121.223 0.104 0.000 2.362 293 L HA 0.956 5.296 4.340 -0.000 0.000 0.271 293 L C 0.108 176.970 176.870 -0.012 0.000 1.002 293 L CA -0.747 54.100 54.840 0.011 0.000 0.818 293 L CB 1.942 43.966 42.059 -0.058 0.000 1.298 293 L HN 0.810 nan 8.230 nan 0.000 0.420 294 G N 0.037 108.781 108.800 -0.094 0.000 2.362 294 G HA2 0.097 4.057 3.960 -0.000 0.000 0.656 294 G HA3 0.097 4.057 3.960 -0.000 0.000 0.656 294 G C -0.496 174.313 174.900 -0.153 0.000 1.376 294 G CA -0.799 44.157 45.100 -0.240 0.000 0.971 294 G HN 0.889 nan 8.290 nan 0.000 0.636 295 H N -0.719 118.199 119.070 -0.255 0.000 2.776 295 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 295 H C 1.543 176.771 175.328 -0.167 0.000 1.161 295 H CA 2.001 57.920 56.048 -0.214 0.000 1.147 295 H CB -1.457 28.205 29.762 -0.166 0.000 1.366 295 H HN 1.900 nan 8.280 nan 0.000 0.397 296 S N -1.462 114.169 115.700 -0.114 0.000 3.587 296 S HA -0.237 4.233 4.470 -0.000 0.000 0.337 296 S C 0.325 174.896 174.600 -0.048 0.000 1.119 296 S CA 1.476 59.623 58.200 -0.089 0.000 0.976 296 S CB -0.565 62.582 63.200 -0.089 0.000 0.922 296 S HN 0.575 nan 8.310 nan 0.000 0.503 297 K N 1.832 122.215 120.400 -0.027 0.000 2.259 297 K HA 0.442 4.762 4.320 -0.000 0.000 0.252 297 K C -0.201 176.400 176.600 0.002 0.000 0.936 297 K CA -0.844 55.438 56.287 -0.008 0.000 0.810 297 K CB 0.940 33.444 32.500 0.008 0.000 1.143 297 K HN 0.354 nan 8.250 nan 0.000 0.427 298 N N 4.028 122.731 118.700 0.005 0.000 2.623 298 N HA 0.274 5.014 4.740 -0.000 0.000 0.256 298 N C -1.048 174.484 175.510 0.037 0.000 1.045 298 N CA -0.407 52.651 53.050 0.014 0.000 0.863 298 N CB 0.685 39.166 38.487 -0.010 0.000 1.182 298 N HN 0.461 nan 8.380 nan 0.000 0.523 299 I N 1.704 122.328 120.570 0.090 0.000 2.418 299 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 299 I C -0.038 176.181 176.117 0.171 0.000 1.008 299 I CA -0.643 60.730 61.300 0.122 0.000 1.104 299 I CB 1.654 39.735 38.000 0.135 0.000 1.264 299 I HN 0.186 nan 8.210 nan 0.000 0.438 300 R N 3.677 124.244 120.500 0.111 0.000 2.599 300 R HA 0.768 5.108 4.340 -0.000 0.000 0.295 300 R C -0.480 175.881 176.300 0.102 0.000 0.963 300 R CA -0.546 55.611 56.100 0.094 0.000 0.883 300 R CB 2.711 33.035 30.300 0.040 0.000 1.171 300 R HN 0.642 nan 8.270 nan 0.000 0.450 301 T N 0.267 114.889 114.554 0.114 0.000 2.626 301 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 301 T C -1.549 173.200 174.700 0.080 0.000 1.194 301 T CA -0.381 61.779 62.100 0.099 0.000 1.112 301 T CB 1.334 70.282 68.868 0.133 0.000 1.714 301 T HN 0.167 nan 8.240 nan 0.000 0.457 302 V N 1.308 121.265 119.914 0.072 0.000 2.876 302 V HA 0.621 4.740 4.120 -0.000 0.000 0.312 302 V C -0.494 175.624 176.094 0.040 0.000 1.085 302 V CA -0.772 61.556 62.300 0.048 0.000 0.945 302 V CB 2.093 33.934 31.823 0.030 0.000 1.017 302 V HN 0.715 nan 8.190 nan 0.000 0.428 303 V N 3.256 123.175 119.914 0.008 0.000 2.389 303 V HA 0.219 4.339 4.120 -0.000 0.000 0.264 303 V C 1.275 177.355 176.094 -0.023 0.000 1.049 303 V CA 0.545 62.833 62.300 -0.021 0.000 0.932 303 V CB 1.097 32.864 31.823 -0.093 0.000 1.011 303 V HN 1.132 nan 8.190 nan 0.000 0.475 304 T N 0.727 115.273 114.554 -0.013 0.000 3.086 304 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 304 T C 0.649 175.338 174.700 -0.018 0.000 1.074 304 T CA 0.381 62.474 62.100 -0.012 0.000 0.988 304 T CB 0.409 69.275 68.868 -0.004 0.000 0.988 304 T HN 0.888 nan 8.240 nan 0.000 0.530 305 G N 0.480 109.264 108.800 -0.028 0.000 2.732 305 G HA2 0.598 4.558 3.960 -0.000 0.000 0.296 305 G HA3 0.598 4.558 3.960 -0.000 0.000 0.296 305 G C -1.847 173.028 174.900 -0.042 0.000 1.448 305 G CA -0.929 44.155 45.100 -0.027 0.000 0.911 305 G HN 0.336 nan 8.290 nan 0.000 0.528 306 I N 0.683 121.229 120.570 -0.040 0.000 2.466 306 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 306 I C -0.627 175.467 176.117 -0.038 0.000 1.026 306 I CA -0.658 60.609 61.300 -0.056 0.000 1.078 306 I CB 2.547 40.504 38.000 -0.072 0.000 1.249 306 I HN 0.577 nan 8.210 nan 0.000 0.429 307 E N 7.276 127.448 120.200 -0.045 0.000 2.234 307 E HA 0.718 5.068 4.350 -0.000 0.000 0.266 307 E C -1.552 174.974 176.600 -0.123 0.000 0.877 307 E CA -0.612 55.764 56.400 -0.039 0.000 0.758 307 E CB 1.823 31.532 29.700 0.016 0.000 1.170 307 E HN 0.502 nan 8.360 nan 0.000 0.415 308 M N 3.956 123.450 119.600 -0.177 0.000 2.371 308 M HA 0.334 4.814 4.480 -0.000 0.000 0.287 308 M C -0.940 175.137 176.300 -0.371 0.000 1.149 308 M CA -0.627 54.386 55.300 -0.478 0.000 0.929 308 M CB 1.628 33.837 32.600 -0.652 0.000 1.683 308 M HN 0.732 nan 8.290 nan 0.000 0.470 309 F N 2.355 122.211 119.950 -0.156 0.000 3.093 309 F HA -0.289 4.238 4.527 -0.000 0.000 0.287 309 F C 0.667 176.405 175.800 -0.103 0.000 0.882 309 F CA 0.752 58.652 58.000 -0.166 0.000 1.063 309 F CB -2.325 36.644 39.000 -0.052 0.000 1.097 309 F HN 0.899 nan 8.300 nan 0.000 0.604 310 H N -2.757 116.369 119.070 0.094 0.000 3.047 310 H HA -0.172 4.384 4.556 -0.000 0.000 0.263 310 H C 0.464 175.837 175.328 0.075 0.000 1.168 310 H CA 1.451 57.542 56.048 0.071 0.000 1.152 310 H CB -1.191 28.611 29.762 0.067 0.000 1.278 310 H HN 0.578 nan 8.280 nan 0.000 0.339 311 K N 0.500 120.993 120.400 0.155 0.000 2.259 311 K HA 0.527 4.847 4.320 -0.000 0.000 0.249 311 K C 0.062 176.708 176.600 0.076 0.000 0.942 311 K CA -0.582 55.779 56.287 0.123 0.000 0.816 311 K CB 2.044 34.630 32.500 0.143 0.000 1.155 311 K HN -0.086 nan 8.250 nan 0.000 0.428 312 S N 2.398 118.134 115.700 0.060 0.000 2.523 312 S HA 0.367 4.836 4.470 -0.000 0.000 0.275 312 S C -0.275 174.343 174.600 0.030 0.000 1.281 312 S CA -0.618 57.604 58.200 0.035 0.000 1.050 312 S CB 0.191 63.409 63.200 0.030 0.000 0.937 312 S HN 0.310 nan 8.310 nan 0.000 0.492 313 L N 2.089 123.319 121.223 0.013 0.000 2.319 313 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 313 L C 0.288 177.154 176.870 -0.007 0.000 1.011 313 L CA -0.829 54.017 54.840 0.010 0.000 0.818 313 L CB 1.337 43.402 42.059 0.009 0.000 1.316 313 L HN 0.441 nan 8.230 nan 0.000 0.432 314 D N 0.381 120.777 120.400 -0.006 0.000 2.346 314 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 314 D C 0.178 176.460 176.300 -0.030 0.000 1.001 314 D CA 0.559 54.549 54.000 -0.015 0.000 0.871 314 D CB 0.495 41.291 40.800 -0.007 0.000 0.943 314 D HN 0.472 nan 8.370 nan 0.000 0.518 315 R N -1.141 119.342 120.500 -0.029 0.000 2.690 315 R HA 0.768 5.108 4.340 -0.000 0.000 0.269 315 R C -1.670 174.604 176.300 -0.042 0.000 1.037 315 R CA -1.067 55.005 56.100 -0.045 0.000 0.877 315 R CB 1.278 31.559 30.300 -0.031 0.000 1.255 315 R HN -0.140 nan 8.270 nan 0.000 0.467 316 A N 0.993 123.775 122.820 -0.064 0.000 2.556 316 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 316 A C -1.362 176.195 177.584 -0.046 0.000 1.091 316 A CA -0.797 51.207 52.037 -0.054 0.000 0.704 316 A CB 2.087 21.035 19.000 -0.086 0.000 1.300 316 A HN 0.782 nan 8.150 nan 0.000 0.406 317 E N 0.131 120.319 120.200 -0.020 0.000 2.359 317 E HA 0.617 4.967 4.350 -0.000 0.000 0.266 317 E C -0.201 176.403 176.600 0.006 0.000 0.920 317 E CA -1.021 55.378 56.400 -0.002 0.000 0.788 317 E CB 2.113 31.820 29.700 0.012 0.000 1.279 317 E HN 1.046 nan 8.360 nan 0.000 0.438 318 A N 0.560 123.392 122.820 0.021 0.000 2.598 318 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 318 A C 1.201 178.798 177.584 0.022 0.000 1.032 318 A CA 1.376 53.430 52.037 0.028 0.000 0.760 318 A CB -0.872 18.149 19.000 0.035 0.000 0.946 318 A HN 0.900 nan 8.150 nan 0.000 0.512 319 G N 1.939 110.751 108.800 0.019 0.000 2.234 319 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 319 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 319 G C -0.056 174.850 174.900 0.010 0.000 0.997 319 G CA 0.289 45.400 45.100 0.018 0.000 0.623 319 G HN 0.847 nan 8.290 nan 0.000 0.514 320 D N 1.043 121.442 120.400 -0.001 0.000 2.351 320 D HA 0.379 5.019 4.640 -0.000 0.000 0.251 320 D C 0.024 176.291 176.300 -0.055 0.000 1.137 320 D CA -0.128 53.855 54.000 -0.028 0.000 0.879 320 D CB 0.925 41.700 40.800 -0.040 0.000 1.181 320 D HN 0.206 nan 8.370 nan 0.000 0.448 321 N N 2.701 121.347 118.700 -0.090 0.000 2.426 321 N HA 0.342 5.082 4.740 -0.000 0.000 0.257 321 N C -1.034 174.381 175.510 -0.160 0.000 1.002 321 N CA -0.389 52.605 53.050 -0.094 0.000 0.942 321 N CB 0.296 38.732 38.487 -0.084 0.000 1.112 321 N HN 0.322 nan 8.380 nan 0.000 0.499 322 L N 0.507 121.662 121.223 -0.113 0.000 2.389 322 L HA 0.933 5.273 4.340 -0.000 0.000 0.249 322 L C 0.046 176.879 176.870 -0.060 0.000 1.083 322 L CA -1.114 53.649 54.840 -0.128 0.000 0.876 322 L CB 1.140 43.122 42.059 -0.129 0.000 1.489 322 L HN 0.307 nan 8.230 nan 0.000 0.412 323 G N -0.462 108.308 108.800 -0.050 0.000 2.557 323 G HA2 0.741 4.701 3.960 -0.000 0.000 0.310 323 G HA3 0.741 4.701 3.960 -0.000 0.000 0.310 323 G C -1.223 173.646 174.900 -0.052 0.000 1.328 323 G CA -0.265 44.829 45.100 -0.010 0.000 0.945 323 G HN 0.921 nan 8.290 nan 0.000 0.494 324 A N 2.756 125.539 122.820 -0.062 0.000 2.258 324 A HA 0.623 4.942 4.320 -0.000 0.000 0.316 324 A C -0.437 177.110 177.584 -0.061 0.000 1.279 324 A CA -0.604 51.397 52.037 -0.060 0.000 0.876 324 A CB 1.136 20.105 19.000 -0.051 0.000 1.170 324 A HN 0.898 nan 8.150 nan 0.000 0.520 325 L N 4.731 125.918 121.223 -0.061 0.000 2.313 325 L HA 0.518 4.858 4.340 -0.000 0.000 0.282 325 L C -0.027 176.834 176.870 -0.016 0.000 1.092 325 L CA 0.153 54.957 54.840 -0.059 0.000 0.831 325 L CB 1.012 43.045 42.059 -0.043 0.000 1.159 325 L HN 0.640 nan 8.230 nan 0.000 0.442 326 V N 3.374 123.291 119.914 0.005 0.000 2.459 326 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 326 V C 0.208 176.321 176.094 0.031 0.000 1.029 326 V CA -1.048 61.289 62.300 0.062 0.000 0.874 326 V CB 1.270 33.207 31.823 0.190 0.000 0.985 326 V HN 0.884 nan 8.190 nan 0.000 0.438 327 R N 3.073 123.595 120.500 0.037 0.000 2.538 327 R HA 0.385 4.725 4.340 -0.000 0.000 0.282 327 R C 1.515 177.824 176.300 0.015 0.000 1.009 327 R CA 1.419 57.532 56.100 0.020 0.000 1.063 327 R CB 0.173 30.487 30.300 0.023 0.000 0.945 327 R HN 1.755 nan 8.270 nan 0.000 0.414 328 G N 3.750 112.550 108.800 -0.001 0.000 2.480 328 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.246 328 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.246 328 G C 0.292 175.177 174.900 -0.025 0.000 1.073 328 G CA 0.530 45.624 45.100 -0.009 0.000 0.643 328 G HN 0.510 nan 8.290 nan 0.000 0.525 329 L N 1.583 122.785 121.223 -0.035 0.000 2.461 329 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 329 L C 1.148 177.969 176.870 -0.083 0.000 1.197 329 L CA -0.016 54.779 54.840 -0.074 0.000 0.836 329 L CB 0.647 42.631 42.059 -0.126 0.000 1.105 329 L HN 0.514 nan 8.230 nan 0.000 0.477 330 K N 2.057 122.404 120.400 -0.089 0.000 2.168 330 K HA 0.421 4.741 4.320 -0.000 0.000 0.239 330 K C 0.525 177.064 176.600 -0.102 0.000 0.999 330 K CA -0.926 55.313 56.287 -0.078 0.000 0.900 330 K CB 1.579 34.043 32.500 -0.059 0.000 1.111 330 K HN 0.353 nan 8.250 nan 0.000 0.452 331 R N 0.472 120.923 120.500 -0.082 0.000 2.117 331 R HA -0.178 4.161 4.340 -0.000 0.000 0.243 331 R C 1.374 177.617 176.300 -0.095 0.000 1.143 331 R CA 2.013 58.062 56.100 -0.085 0.000 0.968 331 R CB -0.130 30.143 30.300 -0.046 0.000 0.863 331 R HN 0.685 nan 8.270 nan 0.000 0.444 332 E N 0.240 120.392 120.200 -0.081 0.000 2.209 332 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 332 E C 1.288 177.824 176.600 -0.108 0.000 0.993 332 E CA 1.184 57.534 56.400 -0.083 0.000 0.819 332 E CB -0.091 29.570 29.700 -0.065 0.000 0.745 332 E HN 0.325 nan 8.360 nan 0.000 0.477 333 D N -0.438 119.885 120.400 -0.129 0.000 2.269 333 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 333 D C 0.401 176.570 176.300 -0.217 0.000 0.963 333 D CA 0.655 54.561 54.000 -0.158 0.000 0.864 333 D CB 0.315 41.015 40.800 -0.167 0.000 0.936 333 D HN 0.172 nan 8.370 nan 0.000 0.505 334 L N -0.126 120.953 121.223 -0.239 0.000 2.323 334 L HA 0.585 4.924 4.340 -0.000 0.000 0.265 334 L C -0.002 176.758 176.870 -0.184 0.000 1.012 334 L CA -1.041 53.628 54.840 -0.284 0.000 0.820 334 L CB 2.319 44.123 42.059 -0.424 0.000 1.334 334 L HN -0.179 nan 8.230 nan 0.000 0.427 335 R N 0.074 120.485 120.500 -0.148 0.000 2.692 335 R HA 0.491 4.831 4.340 -0.000 0.000 0.269 335 R C -1.131 175.157 176.300 -0.020 0.000 1.030 335 R CA -1.078 54.961 56.100 -0.102 0.000 0.882 335 R CB 1.576 31.770 30.300 -0.177 0.000 1.250 335 R HN 0.527 nan 8.270 nan 0.000 0.465 336 R N 0.248 120.756 120.500 0.014 0.000 2.638 336 R HA 0.190 4.529 4.340 -0.000 0.000 0.268 336 R C 0.494 176.881 176.300 0.146 0.000 1.006 336 R CA 2.260 58.409 56.100 0.082 0.000 1.088 336 R CB 0.120 30.465 30.300 0.075 0.000 0.950 336 R HN 0.973 nan 8.270 nan 0.000 0.419 337 G N 3.152 112.090 108.800 0.231 0.000 2.339 337 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.209 337 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.209 337 G C 0.098 175.223 174.900 0.374 0.000 1.015 337 G CA -0.095 45.239 45.100 0.391 0.000 0.635 337 G HN 0.482 nan 8.290 nan 0.000 0.499 338 L N 1.224 122.625 121.223 0.297 0.000 2.473 338 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 338 L C 0.543 177.578 176.870 0.275 0.000 1.215 338 L CA -0.459 54.548 54.840 0.279 0.000 0.823 338 L CB 1.194 43.437 42.059 0.307 0.000 1.099 338 L HN 0.032 nan 8.230 nan 0.000 0.483 339 V N 2.969 123.010 119.914 0.212 0.000 2.495 339 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 339 V C -0.058 176.055 176.094 0.031 0.000 1.031 339 V CA -0.457 61.928 62.300 0.142 0.000 0.871 339 V CB 1.767 33.653 31.823 0.104 0.000 0.988 339 V HN 0.689 nan 8.190 nan 0.000 0.432 340 M N 4.611 124.175 119.600 -0.059 0.000 2.157 340 M HA 0.771 5.251 4.480 -0.000 0.000 0.354 340 M C -0.347 175.891 176.300 -0.103 0.000 1.170 340 M CA -0.147 54.929 55.300 -0.374 0.000 1.060 340 M CB 1.096 33.405 32.600 -0.486 0.000 1.615 340 M HN 0.854 nan 8.290 nan 0.000 0.460 341 A N 4.261 126.917 122.820 -0.272 0.000 2.593 341 A HA 0.484 4.804 4.320 -0.000 0.000 0.290 341 A C -1.320 175.647 177.584 -1.027 0.000 1.126 341 A CA -0.941 50.715 52.037 -0.635 0.000 0.695 341 A CB 1.315 20.085 19.000 -0.382 0.000 1.290 341 A HN 0.818 nan 8.150 nan 0.000 0.414 342 K N 0.903 120.364 120.400 -1.566 0.000 2.484 342 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 342 K C -2.396 173.950 176.600 -0.424 0.000 1.013 342 K CA -0.981 54.752 56.287 -0.923 0.000 1.029 342 K CB 0.049 32.169 32.500 -0.633 0.000 0.902 342 K HN 0.290 nan 8.250 nan 0.000 0.481 343 P HA -0.085 nan 4.420 nan 0.000 0.263 343 P C 0.276 177.498 177.300 -0.130 0.000 1.175 343 P CA 1.153 64.165 63.100 -0.145 0.000 0.761 343 P CB 0.525 32.179 31.700 -0.077 0.000 0.794 344 G N 2.721 111.452 108.800 -0.114 0.000 2.196 344 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 344 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 344 G C 1.342 176.180 174.900 -0.103 0.000 0.975 344 G CA 0.870 45.913 45.100 -0.095 0.000 0.648 344 G HN 0.603 nan 8.290 nan 0.000 0.538 345 S N -0.283 115.332 115.700 -0.141 0.000 2.402 345 S HA 0.325 4.794 4.470 -0.000 0.000 0.229 345 S C 1.170 175.704 174.600 -0.109 0.000 1.021 345 S CA 1.144 59.263 58.200 -0.134 0.000 0.974 345 S CB -0.265 62.816 63.200 -0.198 0.000 0.800 345 S HN 1.646 nan 8.310 nan 0.000 0.484 346 I N -2.038 118.458 120.570 -0.123 0.000 2.894 346 I HA 0.743 4.912 4.170 -0.000 0.000 0.302 346 I C -1.810 174.221 176.117 -0.144 0.000 1.188 346 I CA -1.354 59.880 61.300 -0.109 0.000 1.014 346 I CB 2.035 39.977 38.000 -0.097 0.000 1.242 346 I HN -0.211 nan 8.210 nan 0.000 0.430 347 Q N 3.914 123.592 119.800 -0.203 0.000 2.333 347 Q HA 0.595 4.935 4.340 -0.000 0.000 0.267 347 Q C -2.664 173.035 176.000 -0.502 0.000 1.012 347 Q CA -1.584 54.048 55.803 -0.285 0.000 0.824 347 Q CB 2.077 30.671 28.738 -0.240 0.000 1.290 347 Q HN 0.427 nan 8.270 nan 0.000 0.449 348 P HA 0.073 nan 4.420 nan 0.000 0.269 348 P C -1.068 175.966 177.300 -0.442 0.000 1.209 348 P CA 0.037 62.924 63.100 -0.354 0.000 0.776 348 P CB 0.526 32.076 31.700 -0.251 0.000 0.876 349 H N 0.009 119.020 119.070 -0.099 0.000 2.622 349 H HA 0.339 4.894 4.556 -0.000 0.000 0.363 349 H C 0.401 175.657 175.328 -0.121 0.000 1.151 349 H CA -0.473 55.528 56.048 -0.078 0.000 1.184 349 H CB 2.094 31.836 29.762 -0.032 0.000 1.643 349 H HN 0.388 nan 8.280 nan 0.000 0.531 350 Q N 1.422 121.242 119.800 0.034 0.000 2.214 350 Q HA 0.183 4.523 4.340 -0.000 0.000 0.229 350 Q C -0.411 175.581 176.000 -0.013 0.000 0.835 350 Q CA 0.129 55.902 55.803 -0.049 0.000 0.953 350 Q CB 0.823 29.522 28.738 -0.065 0.000 1.131 350 Q HN 0.431 nan 8.270 nan 0.000 0.501 351 K N 0.577 120.989 120.400 0.019 0.000 2.468 351 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 351 K C -1.387 175.209 176.600 -0.006 0.000 0.932 351 K CA -0.716 55.577 56.287 0.010 0.000 0.794 351 K CB 2.138 34.647 32.500 0.016 0.000 1.241 351 K HN 0.031 nan 8.250 nan 0.000 0.428 352 V N -0.880 119.033 119.914 -0.002 0.000 3.188 352 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 352 V C -1.233 174.886 176.094 0.042 0.000 1.232 352 V CA -0.952 61.350 62.300 0.003 0.000 1.043 352 V CB 1.922 33.756 31.823 0.018 0.000 1.068 352 V HN 0.864 nan 8.190 nan 0.000 0.439 353 E N 0.958 121.195 120.200 0.062 0.000 2.207 353 E HA 0.855 5.205 4.350 -0.000 0.000 0.270 353 E C -0.491 176.199 176.600 0.149 0.000 0.927 353 E CA -0.722 55.736 56.400 0.097 0.000 0.799 353 E CB 2.220 31.966 29.700 0.077 0.000 1.172 353 E HN 1.276 nan 8.360 nan 0.000 0.404 354 A N 2.014 124.953 122.820 0.198 0.000 2.604 354 A HA 0.378 4.697 4.320 -0.000 0.000 0.295 354 A C -1.504 176.207 177.584 0.212 0.000 1.067 354 A CA -0.741 51.453 52.037 0.262 0.000 0.683 354 A CB 1.879 21.191 19.000 0.520 0.000 1.281 354 A HN 0.442 nan 8.150 nan 0.000 0.407 355 Q N 0.647 120.541 119.800 0.156 0.000 2.296 355 Q HA 0.585 4.924 4.340 -0.000 0.000 0.257 355 Q C -1.221 174.841 176.000 0.104 0.000 0.942 355 Q CA 0.045 55.922 55.803 0.124 0.000 0.939 355 Q CB 1.194 29.989 28.738 0.094 0.000 1.198 355 Q HN 0.616 nan 8.270 nan 0.000 0.429 356 V N 5.103 125.103 119.914 0.143 0.000 2.540 356 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 356 V C -1.095 175.093 176.094 0.157 0.000 1.035 356 V CA -1.016 61.366 62.300 0.137 0.000 0.873 356 V CB 1.305 33.273 31.823 0.242 0.000 0.992 356 V HN 0.714 nan 8.190 nan 0.000 0.428 357 Y N 5.862 126.176 120.300 0.024 0.000 2.341 357 Y HA 0.549 5.099 4.550 -0.000 0.000 0.340 357 Y C -0.181 175.763 175.900 0.074 0.000 0.997 357 Y CA -1.209 56.909 58.100 0.030 0.000 1.149 357 Y CB 0.803 39.256 38.460 -0.012 0.000 1.171 357 Y HN 0.449 nan 8.280 nan 0.000 0.494 358 I N 8.042 128.238 120.570 -0.623 0.000 2.337 358 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 358 I C -0.240 175.389 176.117 -0.812 0.000 1.046 358 I CA -0.679 60.369 61.300 -0.420 0.000 1.324 358 I CB 0.267 38.166 38.000 -0.169 0.000 1.409 358 I HN 0.553 nan 8.210 nan 0.000 0.494 359 L N 6.234 127.203 121.223 -0.423 0.000 2.483 359 L HA 0.102 4.442 4.340 -0.000 0.000 0.276 359 L C 1.337 178.148 176.870 -0.099 0.000 1.213 359 L CA 0.497 55.214 54.840 -0.205 0.000 0.843 359 L CB 0.211 42.288 42.059 0.030 0.000 1.107 359 L HN 0.754 nan 8.230 nan 0.000 0.487 360 T N -1.134 113.418 114.554 -0.003 0.000 2.847 360 T HA 0.279 4.629 4.350 -0.000 0.000 0.279 360 T C 1.008 175.716 174.700 0.014 0.000 0.984 360 T CA -0.415 61.687 62.100 0.004 0.000 0.988 360 T CB 0.694 69.579 68.868 0.029 0.000 1.040 360 T HN 0.709 nan 8.240 nan 0.000 0.528 361 K N 0.225 120.606 120.400 -0.032 0.000 2.211 361 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 361 K C 1.491 178.057 176.600 -0.057 0.000 1.050 361 K CA 1.347 57.590 56.287 -0.073 0.000 0.945 361 K CB -0.250 31.967 32.500 -0.471 0.000 0.732 361 K HN 0.597 nan 8.250 nan 0.000 0.451 362 E N 1.520 121.690 120.200 -0.050 0.000 2.268 362 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 362 E C 1.006 177.612 176.600 0.010 0.000 0.995 362 E CA 1.072 57.458 56.400 -0.025 0.000 0.836 362 E CB 0.081 29.769 29.700 -0.020 0.000 0.763 362 E HN 0.502 nan 8.360 nan 0.000 0.491 363 E N -0.823 119.398 120.200 0.034 0.000 2.474 363 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 363 E C 0.673 177.304 176.600 0.053 0.000 1.039 363 E CA 0.282 56.714 56.400 0.054 0.000 0.881 363 E CB 0.585 30.347 29.700 0.103 0.000 0.970 363 E HN 0.311 nan 8.360 nan 0.000 0.486 364 G N 0.889 109.720 108.800 0.052 0.000 2.159 364 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.227 364 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.227 364 G C 0.539 175.491 174.900 0.086 0.000 0.986 364 G CA -0.253 44.886 45.100 0.065 0.000 0.651 364 G HN 0.478 nan 8.290 nan 0.000 0.523 365 G N -0.506 108.348 108.800 0.091 0.000 2.531 365 G HA2 0.601 4.561 3.960 -0.000 0.000 0.253 365 G HA3 0.601 4.561 3.960 -0.000 0.000 0.253 365 G C 0.374 175.373 174.900 0.164 0.000 1.439 365 G CA -0.607 44.554 45.100 0.103 0.000 1.056 365 G HN 0.513 nan 8.290 nan 0.000 0.555 366 R N -1.277 119.311 120.500 0.147 0.000 2.679 366 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 366 R C 0.990 177.448 176.300 0.264 0.000 1.076 366 R CA -0.089 56.112 56.100 0.169 0.000 1.160 366 R CB 0.539 30.898 30.300 0.099 0.000 1.054 366 R HN 0.699 nan 8.270 nan 0.000 0.507 367 H N 0.225 119.296 119.070 0.002 0.000 2.553 367 H HA 0.030 4.586 4.556 -0.000 0.000 0.276 367 H C 0.131 175.448 175.328 -0.019 0.000 0.979 367 H CA 0.079 56.123 56.048 -0.006 0.000 1.268 367 H CB 0.537 30.298 29.762 -0.001 0.000 1.450 367 H HN 0.273 nan 8.280 nan 0.000 0.527 368 K N 1.652 122.116 120.400 0.106 0.000 2.208 368 K HA 0.399 4.719 4.320 -0.000 0.000 0.247 368 K C -3.164 173.424 176.600 -0.020 0.000 0.953 368 K CA -2.562 53.739 56.287 0.025 0.000 0.837 368 K CB 1.535 34.038 32.500 0.006 0.000 1.131 368 K HN -0.159 nan 8.250 nan 0.000 0.431 369 P HA 0.232 nan 4.420 nan 0.000 0.274 369 P C -0.812 176.406 177.300 -0.138 0.000 1.246 369 P CA -0.325 62.681 63.100 -0.157 0.000 0.795 369 P CB 0.208 31.807 31.700 -0.168 0.000 1.006 370 F N -0.608 119.217 119.950 -0.208 0.000 2.598 370 F HA 0.749 5.275 4.527 -0.000 0.000 0.327 370 F C -0.578 175.138 175.800 -0.141 0.000 1.057 370 F CA -1.566 56.247 58.000 -0.312 0.000 0.957 370 F CB 0.193 38.747 39.000 -0.744 0.000 1.278 370 F HN 0.197 nan 8.300 nan 0.000 0.484 371 V N -1.254 118.800 119.914 0.234 0.000 3.267 371 V HA 0.634 4.754 4.120 -0.000 0.000 0.317 371 V C 0.257 176.561 176.094 0.349 0.000 1.131 371 V CA -0.940 61.467 62.300 0.179 0.000 1.031 371 V CB 0.940 32.807 31.823 0.074 0.000 1.159 371 V HN 1.037 nan 8.190 nan 0.000 0.454 372 S N -0.020 115.811 115.700 0.218 0.000 2.568 372 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 372 S C 0.449 175.280 174.600 0.386 0.000 1.338 372 S CA 1.038 59.418 58.200 0.301 0.000 1.045 372 S CB -0.707 62.597 63.200 0.173 0.000 0.873 372 S HN 1.245 nan 8.310 nan 0.000 0.516 373 H N -0.338 118.820 119.070 0.146 0.000 3.433 373 H HA -0.158 4.398 4.556 -0.000 0.000 0.197 373 H C -0.324 175.070 175.328 0.112 0.000 1.059 373 H CA 0.789 56.881 56.048 0.073 0.000 1.185 373 H CB -2.306 27.474 29.762 0.030 0.000 1.106 373 H HN 0.477 nan 8.280 nan 0.000 0.329 374 F N 1.771 121.787 119.950 0.110 0.000 2.563 374 F HA 0.294 4.821 4.527 -0.000 0.000 0.363 374 F C 0.622 176.384 175.800 -0.063 0.000 1.123 374 F CA 0.110 58.099 58.000 -0.018 0.000 1.307 374 F CB 0.308 39.188 39.000 -0.200 0.000 1.115 374 F HN 0.116 nan 8.300 nan 0.000 0.592 375 M N 8.430 127.709 119.600 -0.535 0.000 2.386 375 M HA 0.277 4.757 4.480 -0.000 0.000 0.245 375 M C -2.402 173.516 176.300 -0.636 0.000 0.982 375 M CA -1.594 53.427 55.300 -0.465 0.000 0.860 375 M CB 0.791 33.307 32.600 -0.139 0.000 1.371 375 M HN 0.390 nan 8.290 nan 0.000 0.425 376 P HA 0.426 nan 4.420 nan 0.000 0.317 376 P C -0.830 176.376 177.300 -0.157 0.000 1.307 376 P CA -0.607 62.192 63.100 -0.503 0.000 0.749 376 P CB 0.848 32.264 31.700 -0.473 0.000 1.377 377 V N 0.383 120.302 119.914 0.008 0.000 2.495 377 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 377 V C 0.086 176.307 176.094 0.210 0.000 1.031 377 V CA -0.584 61.775 62.300 0.098 0.000 0.871 377 V CB 1.250 33.194 31.823 0.201 0.000 0.988 377 V HN 0.482 nan 8.190 nan 0.000 0.432 378 M N 5.000 124.681 119.600 0.135 0.000 2.188 378 M HA 0.576 5.055 4.480 -0.000 0.000 0.357 378 M C -1.824 174.583 176.300 0.177 0.000 1.204 378 M CA -0.094 55.325 55.300 0.197 0.000 1.095 378 M CB 0.689 33.339 32.600 0.084 0.000 1.604 378 M HN 0.521 nan 8.290 nan 0.000 0.464 379 F N 2.805 122.751 119.950 -0.006 0.000 2.467 379 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 379 F C 0.033 175.600 175.800 -0.387 0.000 1.123 379 F CA -0.382 57.524 58.000 -0.156 0.000 0.964 379 F CB 2.047 41.013 39.000 -0.056 0.000 1.136 379 F HN 0.546 nan 8.300 nan 0.000 0.447 380 S N 3.852 119.044 115.700 -0.846 0.000 2.537 380 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 380 S C -0.105 173.924 174.600 -0.952 0.000 1.142 380 S CA -0.509 57.190 58.200 -0.836 0.000 0.870 380 S CB 0.610 63.208 63.200 -1.003 0.000 1.112 380 S HN 0.716 nan 8.310 nan 0.000 0.466 381 L N 1.166 122.129 121.223 -0.433 0.000 6.223 381 L HA -0.320 4.020 4.340 -0.000 0.000 0.053 381 L C 1.570 178.325 176.870 -0.192 0.000 2.244 381 L CA 1.792 56.483 54.840 -0.247 0.000 1.647 381 L CB -1.798 40.150 42.059 -0.185 0.000 2.769 381 L HN 0.879 nan 8.230 nan 0.000 1.016 382 T N -2.924 111.577 114.554 -0.088 0.000 3.092 382 T HA 0.190 4.540 4.350 -0.000 0.000 0.258 382 T C 0.035 174.797 174.700 0.103 0.000 1.031 382 T CA -0.268 61.851 62.100 0.032 0.000 0.925 382 T CB -0.223 68.705 68.868 0.100 0.000 1.036 382 T HN 0.517 nan 8.240 nan 0.000 0.544 383 W N 2.178 123.490 121.300 0.021 0.000 2.578 383 W HA 0.705 5.365 4.660 -0.000 0.000 0.364 383 W C -1.163 175.214 176.519 -0.237 0.000 1.144 383 W CA -1.017 56.295 57.345 -0.055 0.000 1.242 383 W CB 0.769 30.188 29.460 -0.068 0.000 1.382 383 W HN 0.117 nan 8.180 nan 0.000 0.625 384 D N 0.963 121.457 120.400 0.156 0.000 2.879 384 D HA 0.568 5.208 4.640 -0.000 0.000 0.236 384 D C -1.539 174.731 176.300 -0.050 0.000 1.171 384 D CA -0.616 53.156 54.000 -0.380 0.000 0.868 384 D CB 2.417 42.512 40.800 -1.175 0.000 1.598 384 D HN 0.363 nan 8.370 nan 0.000 0.497 385 M N 1.614 121.191 119.600 -0.040 0.000 2.325 385 M HA 0.558 5.038 4.480 -0.000 0.000 0.285 385 M C -1.848 174.370 176.300 -0.137 0.000 1.119 385 M CA -0.175 55.034 55.300 -0.151 0.000 0.959 385 M CB 2.150 34.542 32.600 -0.348 0.000 1.737 385 M HN 0.633 nan 8.290 nan 0.000 0.486 386 A N 2.882 125.584 122.820 -0.196 0.000 2.483 386 A HA 0.597 4.916 4.320 -0.000 0.000 0.238 386 A C 0.131 177.631 177.584 -0.141 0.000 1.070 386 A CA 0.358 52.318 52.037 -0.128 0.000 0.770 386 A CB -0.562 18.368 19.000 -0.117 0.000 1.008 386 A HN 1.695 nan 8.150 nan 0.000 0.497 387 C N 0.876 120.217 119.300 0.068 0.000 3.241 387 C HA 0.898 5.358 4.460 -0.000 0.000 0.312 387 C C -0.561 174.564 174.990 0.224 0.000 1.350 387 C CA -0.987 58.134 59.018 0.172 0.000 1.415 387 C CB 1.200 28.944 27.740 0.008 0.000 1.770 387 C HN 1.143 nan 8.230 nan 0.000 0.466 388 R N 1.355 121.974 120.500 0.199 0.000 2.494 388 R HA 0.815 5.154 4.340 -0.000 0.000 0.305 388 R C -1.239 175.056 176.300 -0.009 0.000 0.959 388 R CA -0.632 55.453 56.100 -0.025 0.000 0.864 388 R CB 1.013 31.168 30.300 -0.242 0.000 1.159 388 R HN 0.864 nan 8.270 nan 0.000 0.446 389 I N 4.965 125.544 120.570 0.015 0.000 2.428 389 I HA 0.300 4.470 4.170 -0.000 0.000 0.296 389 I C -0.531 175.693 176.117 0.178 0.000 0.985 389 I CA -0.996 60.373 61.300 0.115 0.000 1.260 389 I CB 1.667 39.778 38.000 0.186 0.000 1.389 389 I HN 0.503 nan 8.210 nan 0.000 0.484 390 I N 6.455 127.131 120.570 0.177 0.000 2.410 390 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 390 I C 0.042 176.281 176.117 0.203 0.000 1.009 390 I CA -0.148 61.272 61.300 0.199 0.000 1.111 390 I CB 1.260 39.334 38.000 0.124 0.000 1.262 390 I HN 0.329 nan 8.210 nan 0.000 0.443 391 L N 6.969 128.321 121.223 0.214 0.000 2.473 391 L HA 0.298 4.638 4.340 -0.000 0.000 0.268 391 L C -1.908 175.031 176.870 0.115 0.000 1.215 391 L CA -1.490 53.447 54.840 0.160 0.000 0.823 391 L CB -0.003 42.126 42.059 0.116 0.000 1.099 391 L HN 0.309 nan 8.230 nan 0.000 0.483 392 P HA 0.106 nan 4.420 nan 0.000 0.271 392 P C -2.503 174.831 177.300 0.058 0.000 1.233 392 P CA -0.898 62.246 63.100 0.074 0.000 0.789 392 P CB -0.169 31.570 31.700 0.066 0.000 0.951 393 P HA 0.063 nan 4.420 nan 0.000 0.264 393 P C 0.990 178.308 177.300 0.031 0.000 1.193 393 P CA 1.410 64.534 63.100 0.040 0.000 0.763 393 P CB 0.021 31.743 31.700 0.037 0.000 0.810 394 G N 2.597 111.411 108.800 0.023 0.000 2.812 394 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 394 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 394 G C 0.232 175.137 174.900 0.010 0.000 1.275 394 G CA -0.344 44.765 45.100 0.015 0.000 0.769 394 G HN 0.533 nan 8.290 nan 0.000 0.527 395 K N 1.688 122.097 120.400 0.014 0.000 2.491 395 K HA 0.174 4.494 4.320 -0.000 0.000 0.279 395 K C 0.902 177.500 176.600 -0.004 0.000 1.026 395 K CA 0.451 56.739 56.287 0.002 0.000 1.070 395 K CB 0.909 33.415 32.500 0.009 0.000 0.887 395 K HN 0.525 nan 8.250 nan 0.000 0.481 396 E N 2.163 122.349 120.200 -0.023 0.000 2.485 396 E HA 0.161 4.511 4.350 -0.000 0.000 0.213 396 E C -0.170 176.398 176.600 -0.052 0.000 0.923 396 E CA 0.109 56.493 56.400 -0.028 0.000 1.054 396 E CB 0.531 30.214 29.700 -0.027 0.000 1.077 396 E HN 0.416 nan 8.360 nan 0.000 0.509 397 L N 0.094 121.263 121.223 -0.090 0.000 2.482 397 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 397 L C -0.900 175.808 176.870 -0.270 0.000 0.957 397 L CA -0.938 53.803 54.840 -0.165 0.000 0.836 397 L CB 2.207 44.187 42.059 -0.131 0.000 1.324 397 L HN -0.208 nan 8.230 nan 0.000 0.406 398 A N 4.352 126.845 122.820 -0.545 0.000 2.280 398 A HA 0.750 5.070 4.320 -0.000 0.000 0.320 398 A C -0.239 177.000 177.584 -0.574 0.000 1.366 398 A CA -0.502 51.101 52.037 -0.723 0.000 0.938 398 A CB 0.372 18.389 19.000 -1.639 0.000 1.157 398 A HN 0.551 nan 8.150 nan 0.000 0.536 399 M N 2.998 122.414 119.600 -0.307 0.000 2.216 399 M HA 0.286 4.766 4.480 -0.000 0.000 0.356 399 M C -2.464 173.735 176.300 -0.169 0.000 1.205 399 M CA -2.635 52.546 55.300 -0.198 0.000 1.122 399 M CB 0.290 32.819 32.600 -0.118 0.000 1.571 399 M HN 0.255 nan 8.290 nan 0.000 0.464 400 P HA 0.175 nan 4.420 nan 0.000 0.266 400 P C 0.785 178.021 177.300 -0.108 0.000 1.195 400 P CA 0.897 63.932 63.100 -0.109 0.000 0.768 400 P CB 0.536 32.208 31.700 -0.047 0.000 0.838 401 G N 1.126 109.814 108.800 -0.186 0.000 2.176 401 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 401 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 401 G C 0.127 175.059 174.900 0.054 0.000 0.979 401 G CA 0.065 45.148 45.100 -0.029 0.000 0.641 401 G HN 0.642 nan 8.290 nan 0.000 0.530 402 E N 1.201 121.351 120.200 -0.083 0.000 2.214 402 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 402 E C -0.712 175.904 176.600 0.026 0.000 0.977 402 E CA -0.560 55.844 56.400 0.006 0.000 0.827 402 E CB 0.849 30.525 29.700 -0.040 0.000 1.130 402 E HN 0.344 nan 8.360 nan 0.000 0.394 403 D N 4.881 125.363 120.400 0.138 0.000 2.248 403 D HA 0.452 5.092 4.640 -0.000 0.000 0.246 403 D C -0.212 176.153 176.300 0.109 0.000 1.027 403 D CA -0.629 53.471 54.000 0.166 0.000 0.853 403 D CB 1.606 42.537 40.800 0.219 0.000 1.243 403 D HN 0.505 nan 8.370 nan 0.000 0.462 404 L N -2.037 119.251 121.223 0.109 0.000 2.568 404 L HA 0.585 4.925 4.340 -0.000 0.000 0.257 404 L C -1.137 175.809 176.870 0.125 0.000 1.024 404 L CA -1.302 53.598 54.840 0.100 0.000 0.854 404 L CB 2.324 44.425 42.059 0.069 0.000 1.460 404 L HN 0.255 nan 8.230 nan 0.000 0.409 405 K N 1.753 122.224 120.400 0.117 0.000 2.285 405 K HA 0.666 4.986 4.320 -0.000 0.000 0.286 405 K C -1.359 175.326 176.600 0.141 0.000 1.072 405 K CA -0.373 55.992 56.287 0.129 0.000 0.913 405 K CB 0.680 33.247 32.500 0.111 0.000 1.067 405 K HN 0.638 nan 8.250 nan 0.000 0.479 406 L N 2.633 123.962 121.223 0.176 0.000 2.313 406 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 406 L C -0.193 176.774 176.870 0.162 0.000 1.010 406 L CA -1.133 53.821 54.840 0.189 0.000 0.814 406 L CB 2.344 44.557 42.059 0.255 0.000 1.304 406 L HN 0.598 nan 8.230 nan 0.000 0.441 407 T N 2.327 116.965 114.554 0.140 0.000 2.792 407 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 407 T C -0.682 174.070 174.700 0.087 0.000 0.990 407 T CA -0.387 61.773 62.100 0.100 0.000 0.960 407 T CB 1.145 70.061 68.868 0.079 0.000 0.939 407 T HN 0.124 nan 8.240 nan 0.000 0.439 408 L N 3.904 125.158 121.223 0.053 0.000 2.365 408 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 408 L C -0.495 176.384 176.870 0.014 0.000 1.000 408 L CA -0.557 54.295 54.840 0.020 0.000 0.819 408 L CB 1.643 43.672 42.059 -0.051 0.000 1.284 408 L HN 0.577 nan 8.230 nan 0.000 0.418 409 I N 3.453 124.052 120.570 0.048 0.000 2.406 409 I HA 0.407 4.576 4.170 -0.000 0.000 0.290 409 I C -0.462 175.746 176.117 0.153 0.000 0.999 409 I CA -0.537 60.816 61.300 0.089 0.000 1.124 409 I CB 1.522 39.590 38.000 0.115 0.000 1.289 409 I HN 0.373 nan 8.210 nan 0.000 0.441 410 L N 5.492 126.720 121.223 0.007 0.000 2.399 410 L HA 0.402 4.741 4.340 -0.000 0.000 0.266 410 L C 1.637 178.284 176.870 -0.371 0.000 1.114 410 L CA -0.411 54.326 54.840 -0.172 0.000 0.804 410 L CB 0.929 42.820 42.059 -0.280 0.000 1.146 410 L HN 0.675 nan 8.230 nan 0.000 0.451 411 R N 0.541 120.492 120.500 -0.916 0.000 2.115 411 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 411 R C 0.051 175.929 176.300 -0.702 0.000 1.111 411 R CA 1.229 56.448 56.100 -1.468 0.000 0.976 411 R CB 0.345 29.704 30.300 -1.568 0.000 0.870 411 R HN 0.646 nan 8.270 nan 0.000 0.445 412 Q N -0.043 119.437 119.800 -0.533 0.000 2.379 412 Q HA 0.387 4.727 4.340 -0.000 0.000 0.278 412 Q C -2.648 173.107 176.000 -0.408 0.000 1.068 412 Q CA -2.455 53.109 55.803 -0.399 0.000 0.816 412 Q CB 2.967 31.475 28.738 -0.384 0.000 1.387 412 Q HN 0.102 nan 8.270 nan 0.000 0.413 413 P HA 0.062 nan 4.420 nan 0.000 0.268 413 P C -0.925 176.099 177.300 -0.459 0.000 1.205 413 P CA 0.279 63.196 63.100 -0.306 0.000 0.771 413 P CB 0.706 32.281 31.700 -0.208 0.000 0.858 414 M N 1.905 121.200 119.600 -0.510 0.000 2.664 414 M HA 0.361 4.841 4.480 -0.000 0.000 0.279 414 M C -0.152 175.942 176.300 -0.344 0.000 1.275 414 M CA -1.246 53.623 55.300 -0.718 0.000 0.829 414 M CB 1.199 32.827 32.600 -1.621 0.000 1.727 414 M HN 0.114 nan 8.290 nan 0.000 0.459 415 I N 3.184 123.653 120.570 -0.168 0.000 2.494 415 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 415 I C -0.355 175.961 176.117 0.332 0.000 1.106 415 I CA 0.127 61.477 61.300 0.082 0.000 1.369 415 I CB -0.436 37.652 38.000 0.146 0.000 1.410 415 I HN 0.314 nan 8.210 nan 0.000 0.523 416 L N 7.528 128.919 121.223 0.280 0.000 2.595 416 L HA 0.369 4.709 4.340 -0.000 0.000 0.259 416 L C -0.302 176.772 176.870 0.339 0.000 1.033 416 L CA -0.209 54.848 54.840 0.361 0.000 0.901 416 L CB 1.066 43.333 42.059 0.347 0.000 1.151 416 L HN 0.485 nan 8.230 nan 0.000 0.453 417 E N 2.553 122.908 120.200 0.259 0.000 2.280 417 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 417 E C -0.311 176.371 176.600 0.136 0.000 1.064 417 E CA -0.633 55.889 56.400 0.205 0.000 0.900 417 E CB 1.638 31.429 29.700 0.152 0.000 1.123 417 E HN 0.386 nan 8.360 nan 0.000 0.418 418 K N -0.097 120.354 120.400 0.085 0.000 2.448 418 K HA 0.215 4.535 4.320 -0.000 0.000 0.278 418 K C 0.919 177.564 176.600 0.075 0.000 1.009 418 K CA 0.837 57.162 56.287 0.064 0.000 0.995 418 K CB 0.298 32.818 32.500 0.033 0.000 0.917 418 K HN 0.801 nan 8.250 nan 0.000 0.481 419 G N 1.589 110.437 108.800 0.079 0.000 2.241 419 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 419 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 419 G C 0.154 175.097 174.900 0.072 0.000 0.998 419 G CA 0.090 45.229 45.100 0.066 0.000 0.621 419 G HN 0.616 nan 8.290 nan 0.000 0.519 420 Q N 0.956 120.820 119.800 0.105 0.000 2.352 420 Q HA 0.540 4.880 4.340 -0.000 0.000 0.260 420 Q C 0.624 176.701 176.000 0.128 0.000 0.976 420 Q CA -0.266 55.607 55.803 0.116 0.000 0.881 420 Q CB 0.390 29.224 28.738 0.158 0.000 1.235 420 Q HN 0.542 nan 8.270 nan 0.000 0.419 421 R N 2.373 122.911 120.500 0.065 0.000 2.674 421 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 421 R C -0.814 175.525 176.300 0.065 0.000 1.016 421 R CA -0.445 55.646 56.100 -0.015 0.000 1.062 421 R CB 0.993 31.248 30.300 -0.075 0.000 1.142 421 R HN 0.590 nan 8.270 nan 0.000 0.517 422 F N -2.328 117.614 119.950 -0.013 0.000 2.741 422 F HA 0.581 5.108 4.527 -0.000 0.000 0.313 422 F C -0.980 174.830 175.800 0.017 0.000 1.153 422 F CA -1.079 56.897 58.000 -0.038 0.000 0.931 422 F CB 1.373 40.353 39.000 -0.033 0.000 1.335 422 F HN 0.517 nan 8.300 nan 0.000 0.460 423 T N -0.256 114.503 114.554 0.342 0.000 2.916 423 T HA 0.811 5.161 4.350 -0.000 0.000 0.292 423 T C -1.305 173.633 174.700 0.398 0.000 1.055 423 T CA -0.872 61.375 62.100 0.245 0.000 1.009 423 T CB 1.899 70.816 68.868 0.082 0.000 1.118 423 T HN 0.842 nan 8.240 nan 0.000 0.497 424 L N 1.633 123.035 121.223 0.299 0.000 2.333 424 L HA 0.652 4.992 4.340 -0.000 0.000 0.280 424 L C 0.118 177.080 176.870 0.154 0.000 1.004 424 L CA -0.953 54.038 54.840 0.252 0.000 0.820 424 L CB 1.810 44.013 42.059 0.240 0.000 1.247 424 L HN 0.601 nan 8.230 nan 0.000 0.416 425 R N 1.333 121.920 120.500 0.145 0.000 2.621 425 R HA 0.427 4.766 4.340 -0.000 0.000 0.292 425 R C -1.423 174.928 176.300 0.086 0.000 0.969 425 R CA -0.932 55.212 56.100 0.073 0.000 0.887 425 R CB 2.556 32.818 30.300 -0.064 0.000 1.180 425 R HN 0.375 nan 8.270 nan 0.000 0.450 426 D N 1.654 122.109 120.400 0.092 0.000 2.446 426 D HA 0.367 5.007 4.640 -0.000 0.000 0.251 426 D C 0.713 177.066 176.300 0.088 0.000 1.137 426 D CA 0.651 54.715 54.000 0.105 0.000 0.890 426 D CB 1.053 41.999 40.800 0.243 0.000 1.071 426 D HN 0.718 nan 8.370 nan 0.000 0.528 427 G N 4.546 113.391 108.800 0.075 0.000 2.552 427 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 427 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 427 G C 0.672 175.599 174.900 0.044 0.000 1.174 427 G CA -0.069 45.069 45.100 0.062 0.000 0.955 427 G HN 0.508 nan 8.290 nan 0.000 0.546 428 N N 2.188 120.905 118.700 0.028 0.000 2.235 428 N HA 0.148 4.888 4.740 -0.000 0.000 0.209 428 N C 0.693 176.196 175.510 -0.011 0.000 1.122 428 N CA 0.857 53.909 53.050 0.004 0.000 0.845 428 N CB 0.419 38.912 38.487 0.009 0.000 1.004 428 N HN 0.834 nan 8.380 nan 0.000 0.499 429 R N -0.813 119.690 120.500 0.005 0.000 2.686 429 R HA 0.475 4.815 4.340 -0.000 0.000 0.286 429 R C -0.861 175.446 176.300 0.012 0.000 0.969 429 R CA -0.612 55.493 56.100 0.008 0.000 0.898 429 R CB 0.582 30.904 30.300 0.038 0.000 1.183 429 R HN -0.307 nan 8.270 nan 0.000 0.456 430 T N 3.246 117.799 114.554 -0.001 0.000 2.814 430 T HA 0.172 4.522 4.350 -0.000 0.000 0.297 430 T C 1.053 175.793 174.700 0.067 0.000 0.956 430 T CA -0.370 61.738 62.100 0.014 0.000 1.123 430 T CB 0.419 69.283 68.868 -0.006 0.000 0.902 430 T HN 0.664 nan 8.240 nan 0.000 0.528 431 I N 0.422 121.055 120.570 0.107 0.000 4.181 431 I HA 0.586 4.756 4.170 -0.000 0.000 0.331 431 I C 0.812 177.011 176.117 0.137 0.000 1.312 431 I CA -0.236 61.147 61.300 0.139 0.000 1.146 431 I CB 0.216 38.342 38.000 0.210 0.000 1.074 431 I HN 0.609 nan 8.210 nan 0.000 0.402 432 G N -0.572 108.311 108.800 0.137 0.000 2.703 432 G HA2 0.542 4.501 3.960 -0.000 0.000 0.294 432 G HA3 0.542 4.501 3.960 -0.000 0.000 0.294 432 G C -1.543 173.429 174.900 0.120 0.000 1.451 432 G CA -0.340 44.840 45.100 0.135 0.000 0.869 432 G HN -0.008 nan 8.290 nan 0.000 0.516 433 T N -0.762 113.836 114.554 0.073 0.000 2.881 433 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 433 T C 0.181 174.739 174.700 -0.237 0.000 1.000 433 T CA 0.402 62.467 62.100 -0.059 0.000 0.978 433 T CB 1.271 70.148 68.868 0.015 0.000 0.997 433 T HN 1.444 nan 8.240 nan 0.000 0.443 434 G N 2.397 110.722 108.800 -0.792 0.000 2.798 434 G HA2 0.727 4.687 3.960 -0.000 0.000 0.286 434 G HA3 0.727 4.687 3.960 -0.000 0.000 0.286 434 G C -2.023 172.356 174.900 -0.868 0.000 1.389 434 G CA -0.727 43.804 45.100 -0.948 0.000 0.894 434 G HN 0.799 nan 8.290 nan 0.000 0.488 435 L N 0.470 121.467 121.223 -0.377 0.000 2.409 435 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 435 L C -0.444 176.511 176.870 0.141 0.000 0.980 435 L CA -0.687 54.101 54.840 -0.088 0.000 0.826 435 L CB 2.057 44.096 42.059 -0.034 0.000 1.268 435 L HN 0.355 nan 8.230 nan 0.000 0.407 436 V N 4.231 124.292 119.914 0.246 0.000 2.521 436 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 436 V C 1.251 177.430 176.094 0.142 0.000 1.034 436 V CA 0.779 63.231 62.300 0.254 0.000 1.045 436 V CB 0.795 32.757 31.823 0.232 0.000 0.974 436 V HN 0.993 nan 8.190 nan 0.000 0.480 437 T N -0.525 114.103 114.554 0.123 0.000 2.969 437 T HA 0.234 4.584 4.350 -0.000 0.000 0.250 437 T C 0.176 174.908 174.700 0.055 0.000 1.021 437 T CA 0.037 62.189 62.100 0.086 0.000 1.003 437 T CB 0.479 69.404 68.868 0.095 0.000 1.040 437 T HN 0.583 nan 8.240 nan 0.000 0.492 438 D N 1.126 121.551 120.400 0.041 0.000 2.623 438 D HA 0.384 5.024 4.640 -0.000 0.000 0.241 438 D C -1.234 175.033 176.300 -0.055 0.000 1.241 438 D CA -0.345 53.651 54.000 -0.006 0.000 0.788 438 D CB 2.181 42.985 40.800 0.008 0.000 1.413 438 D HN 0.117 nan 8.370 nan 0.000 0.429 439 T N -0.438 114.034 114.554 -0.136 0.000 3.466 439 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 439 T C -2.608 171.990 174.700 -0.170 0.000 1.640 439 T CA -1.417 60.525 62.100 -0.263 0.000 1.631 439 T CB 0.566 69.000 68.868 -0.723 0.000 0.928 439 T HN 0.034 nan 8.240 nan 0.000 0.688 440 P HA 0.374 nan 4.420 nan 0.000 0.266 440 P C 0.182 177.473 177.300 -0.015 0.000 1.195 440 P CA -0.180 62.903 63.100 -0.030 0.000 0.768 440 P CB 0.356 32.052 31.700 -0.007 0.000 0.838 441 A N 3.543 126.364 122.820 0.001 0.000 2.445 441 A HA 0.282 4.601 4.320 -0.000 0.000 0.242 441 A C 0.382 177.976 177.584 0.016 0.000 1.075 441 A CA -0.196 51.852 52.037 0.018 0.000 0.777 441 A CB -0.296 18.714 19.000 0.018 0.000 1.013 441 A HN 0.547 nan 8.150 nan 0.000 0.493 442 M N 2.210 121.823 119.600 0.020 0.000 2.248 442 M HA 0.224 4.704 4.480 -0.000 0.000 0.345 442 M C 0.972 177.280 176.300 0.014 0.000 1.243 442 M CA 0.798 56.109 55.300 0.018 0.000 1.090 442 M CB 0.324 32.935 32.600 0.019 0.000 1.683 442 M HN 0.902 nan 8.290 nan 0.000 0.450 443 T N 0.740 115.302 114.554 0.013 0.000 2.862 443 T HA 0.365 4.715 4.350 -0.000 0.000 0.276 443 T C 0.898 175.604 174.700 0.009 0.000 0.974 443 T CA -0.809 61.297 62.100 0.010 0.000 0.966 443 T CB 0.799 69.672 68.868 0.009 0.000 1.072 443 T HN 0.646 nan 8.240 nan 0.000 0.538 444 E N 0.707 120.911 120.200 0.007 0.000 2.051 444 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 444 E C 2.111 178.713 176.600 0.004 0.000 0.991 444 E CA 1.959 58.363 56.400 0.006 0.000 0.799 444 E CB -0.299 29.404 29.700 0.005 0.000 0.748 444 E HN 0.978 nan 8.360 nan 0.000 0.449 445 E N 0.638 120.838 120.200 0.001 0.000 2.208 445 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 445 E C 1.349 177.940 176.600 -0.016 0.000 0.988 445 E CA 1.045 57.441 56.400 -0.008 0.000 0.828 445 E CB -0.065 29.631 29.700 -0.007 0.000 0.763 445 E HN 0.061 nan 8.360 nan 0.000 0.478 446 D N 1.957 122.353 120.400 -0.006 0.000 2.084 446 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 446 D C 1.739 178.053 176.300 0.024 0.000 0.990 446 D CA 1.301 55.300 54.000 -0.002 0.000 0.826 446 D CB -0.117 40.691 40.800 0.013 0.000 0.971 446 D HN 0.264 nan 8.370 nan 0.000 0.453 447 K N 0.498 120.915 120.400 0.028 0.000 2.211 447 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 447 K C 0.745 177.371 176.600 0.045 0.000 1.047 447 K CA 0.516 56.829 56.287 0.042 0.000 0.935 447 K CB -0.011 32.504 32.500 0.025 0.000 0.728 447 K HN 0.055 nan 8.250 nan 0.000 0.452 448 N N 2.132 120.841 118.700 0.016 0.000 2.623 448 N HA 0.021 4.761 4.740 -0.000 0.000 0.263 448 N C -0.266 175.225 175.510 -0.031 0.000 1.218 448 N CA 0.287 53.339 53.050 0.003 0.000 0.949 448 N CB 0.045 38.528 38.487 -0.007 0.000 1.270 448 N HN 0.231 nan 8.380 nan 0.000 0.507 449 I N -1.727 118.830 120.570 -0.021 0.000 2.396 449 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 449 I C -0.003 175.989 176.117 -0.207 0.000 0.999 449 I CA -0.818 60.373 61.300 -0.182 0.000 1.310 449 I CB 0.914 38.762 38.000 -0.253 0.000 1.404 449 I HN -0.309 nan 8.210 nan 0.000 0.496 450 K N 5.861 126.049 120.400 -0.353 0.000 2.265 450 K HA 0.529 4.849 4.320 -0.000 0.000 0.267 450 K C -1.252 175.125 176.600 -0.371 0.000 0.994 450 K CA 0.033 56.190 56.287 -0.216 0.000 0.860 450 K CB 0.997 33.427 32.500 -0.115 0.000 1.099 450 K HN 0.615 nan 8.250 nan 0.000 0.448 451 W N 0.000 121.281 121.300 -0.032 0.000 2.388 451 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 451 W CA 0.000 57.324 57.345 -0.034 0.000 1.226 451 W CB 0.000 29.432 29.460 -0.046 0.000 1.126 451 W HN 0.000 nan 8.180 nan 0.000 0.535