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 2b5u_1_C DATA FIRST_RESID 82 DATA SEQUENCE SAVAAPVAFG FPALSTPGAG GLAVSISAGA LSAAIADIMA ALKGPFKFGL DATA SEQUENCE WGVALYGVLP SQIAKDDPNM MSKIVTSLPA DDITESPVSS LPLDKATVNV DATA SEQUENCE NVRVVDDVKD ERQNISVVSG VPMSCPVVDA KPTERPGVFT ASIPGAPVLN DATA SEQUENCE ISVNNSTPAV QTLSPGVTNN TDKDVRPAGF TQGGNTRDAV IRFPKDSGHN DATA SEQUENCE AVYVSVSDVL SPDQVKQRQD EENRRQQEWD ATHPVEAAER NYERARAELN DATA SEQUENCE QANEDVARNQ ERQAKAVQVY NSRKSELDAA NKTLADAIAE IKQFNRFAHD DATA SEQUENCE PMAGGHRMWQ MAGLKAQRAQ TDVNNKQAAF DAAAKEKSDA DAALSSAMES DATA SEQUENCE RKKKEDKKRS AENNLNDEKN KPRKGFKDYG HDYHPAPKTE NIKGLGDLKP DATA SEQUENCE GIPKTPKQNG GGKRKRWTGD KGRKIYEWDS QHGELEGYRA SDGQHLGSFD DATA SEQUENCE PKTGNQLKGP DPKRNIKKYL 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.594 174.600 -0.010 0.000 1.055 82 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 82 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 83 A N 1.358 124.172 122.820 -0.009 0.000 2.454 83 A HA 0.972 5.290 4.320 -0.003 0.000 0.302 83 A C -0.511 177.066 177.584 -0.012 0.000 1.079 83 A CA -0.851 51.180 52.037 -0.010 0.000 0.731 83 A CB 1.514 20.510 19.000 -0.006 0.000 1.299 83 A HN 0.980 nan 8.150 nan 0.000 0.413 84 V N -2.016 117.890 119.914 -0.015 0.000 2.962 84 V HA 1.036 5.154 4.120 -0.003 0.000 0.313 84 V C -0.183 175.899 176.094 -0.021 0.000 1.099 84 V CA -0.214 62.074 62.300 -0.019 0.000 0.971 84 V CB 1.137 32.947 31.823 -0.022 0.000 1.028 84 V HN 2.320 nan 8.190 nan 0.000 0.430 85 A N 1.877 124.680 122.820 -0.028 0.000 2.594 85 A HA 1.005 5.324 4.320 -0.003 0.000 0.291 85 A C -0.087 177.464 177.584 -0.054 0.000 1.105 85 A CA -0.511 51.504 52.037 -0.035 0.000 0.694 85 A CB 1.315 20.298 19.000 -0.029 0.000 1.291 85 A HN 2.491 nan 8.150 nan 0.000 0.410 86 A N 1.194 123.973 122.820 -0.068 0.000 2.477 86 A HA 0.593 4.911 4.320 -0.003 0.000 0.246 86 A C -2.456 175.049 177.584 -0.132 0.000 1.078 86 A CA -0.884 51.096 52.037 -0.096 0.000 0.770 86 A CB -0.785 18.151 19.000 -0.108 0.000 1.011 86 A HN 0.454 nan 8.150 nan 0.000 0.494 87 P HA 0.291 nan 4.420 nan 0.000 0.268 87 P C -0.416 176.734 177.300 -0.249 0.000 1.204 87 P CA 0.039 63.042 63.100 -0.161 0.000 0.768 87 P CB 0.846 32.465 31.700 -0.134 0.000 0.842 88 V N 0.017 119.770 119.914 -0.267 0.000 3.001 88 V HA 0.915 5.033 4.120 -0.003 0.000 0.314 88 V C -0.226 175.720 176.094 -0.247 0.000 1.099 88 V CA -1.423 60.642 62.300 -0.390 0.000 0.989 88 V CB 1.634 33.185 31.823 -0.453 0.000 1.040 88 V HN 0.577 nan 8.190 nan 0.000 0.434 89 A N 1.923 124.644 122.820 -0.167 0.000 2.272 89 A HA 0.748 5.066 4.320 -0.003 0.000 0.275 89 A C -0.206 177.401 177.584 0.038 0.000 1.096 89 A CA -0.609 51.374 52.037 -0.089 0.000 0.822 89 A CB 0.108 19.126 19.000 0.031 0.000 1.088 89 A HN 0.830 nan 8.150 nan 0.000 0.495 90 F N 0.135 120.155 119.950 0.117 0.000 2.563 90 F HA 0.352 4.877 4.527 -0.005 0.000 0.363 90 F C 1.760 177.663 175.800 0.172 0.000 1.123 90 F CA 1.660 59.740 58.000 0.135 0.000 1.307 90 F CB 0.588 39.654 39.000 0.109 0.000 1.115 90 F HN 0.924 nan 8.300 nan 0.000 0.592 91 G N 2.940 111.982 108.800 0.404 0.000 2.225 91 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.254 91 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.254 91 G C -0.056 175.038 174.900 0.323 0.000 0.988 91 G CA -0.303 44.992 45.100 0.325 0.000 0.625 91 G HN 0.563 nan 8.290 nan 0.000 0.527 92 F N 4.068 124.103 119.950 0.142 0.000 2.443 92 F HA 0.570 5.094 4.527 -0.005 0.000 0.353 92 F C -1.714 174.037 175.800 -0.082 0.000 1.101 92 F CA -1.875 56.133 58.000 0.014 0.000 1.226 92 F CB 1.388 40.380 39.000 -0.013 0.000 1.140 92 F HN -0.034 nan 8.300 nan 0.000 0.557 93 P HA 0.213 nan 4.420 nan 0.000 0.258 93 P C -1.355 175.780 177.300 -0.275 0.000 1.647 93 P CA -0.197 62.576 63.100 -0.545 0.000 1.099 93 P CB 0.706 31.838 31.700 -0.948 0.000 1.604 94 A N 4.855 127.751 122.820 0.126 0.000 2.451 94 A HA 0.310 4.628 4.320 -0.003 0.000 0.266 94 A C -0.090 177.536 177.584 0.071 0.000 1.119 94 A CA -0.333 51.837 52.037 0.222 0.000 0.786 94 A CB -0.251 18.856 19.000 0.178 0.000 1.061 94 A HN 0.599 nan 8.150 nan 0.000 0.503 95 L N 4.001 125.263 121.223 0.065 0.000 2.282 95 L HA 0.704 5.042 4.340 -0.003 0.000 0.288 95 L C 0.113 176.996 176.870 0.023 0.000 1.033 95 L CA 0.559 55.410 54.840 0.018 0.000 0.807 95 L CB 1.299 43.357 42.059 -0.001 0.000 1.209 95 L HN 0.799 nan 8.230 nan 0.000 0.423 96 S N 1.448 117.155 115.700 0.011 0.000 2.550 96 S HA 0.597 5.065 4.470 -0.003 0.000 0.270 96 S C -0.726 173.876 174.600 0.002 0.000 1.145 96 S CA -0.764 57.441 58.200 0.008 0.000 0.852 96 S CB 1.553 64.758 63.200 0.008 0.000 1.119 96 S HN 0.514 nan 8.310 nan 0.000 0.465 97 T N 3.243 117.797 114.554 0.001 0.000 3.145 97 T HA 0.487 4.835 4.350 -0.003 0.000 0.362 97 T C -2.495 172.204 174.700 -0.002 0.000 1.340 97 T CA -0.769 61.330 62.100 -0.001 0.000 1.069 97 T CB 0.036 68.903 68.868 -0.001 0.000 1.129 97 T HN 0.523 nan 8.240 nan 0.000 0.585 98 P HA 0.179 nan 4.420 nan 0.000 0.270 98 P C 0.526 177.825 177.300 -0.003 0.000 1.181 98 P CA 0.261 63.359 63.100 -0.003 0.000 0.767 98 P CB 0.458 32.156 31.700 -0.003 0.000 0.799 99 G N -0.327 108.471 108.800 -0.003 0.000 3.108 99 G HA2 0.494 4.452 3.960 -0.003 0.000 0.268 99 G HA3 0.494 4.452 3.960 -0.003 0.000 0.268 99 G C 0.765 175.663 174.900 -0.004 0.000 1.361 99 G CA -0.166 44.932 45.100 -0.004 0.000 1.047 99 G HN 0.470 nan 8.290 nan 0.000 0.540 100 A N -0.847 121.971 122.820 -0.004 0.000 1.940 100 A HA 0.084 4.402 4.320 -0.003 0.000 0.219 100 A C 2.456 180.038 177.584 -0.003 0.000 1.176 100 A CA 2.464 54.499 52.037 -0.003 0.000 0.631 100 A CB -0.979 18.019 19.000 -0.003 0.000 0.814 100 A HN 1.219 nan 8.150 nan 0.000 0.446 101 G N -1.787 107.011 108.800 -0.004 0.000 2.509 101 G HA2 0.371 4.329 3.960 -0.003 0.000 0.218 101 G HA3 0.371 4.329 3.960 -0.003 0.000 0.218 101 G C 1.073 175.972 174.900 -0.002 0.000 1.124 101 G CA 0.918 46.016 45.100 -0.003 0.000 0.776 101 G HN 1.702 nan 8.290 nan 0.000 0.547 102 G N -0.990 107.809 108.800 -0.003 0.000 2.418 102 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.206 102 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.206 102 G C -0.648 174.251 174.900 -0.002 0.000 1.202 102 G CA -0.437 44.661 45.100 -0.002 0.000 1.061 102 G HN 0.505 nan 8.290 nan 0.000 0.563 103 L N 1.009 122.231 121.223 -0.001 0.000 2.325 103 L HA 0.724 5.062 4.340 -0.003 0.000 0.278 103 L C 0.758 177.630 176.870 0.004 0.000 1.023 103 L CA -0.490 54.350 54.840 0.000 0.000 0.811 103 L CB 1.859 43.917 42.059 -0.001 0.000 1.249 103 L HN 1.134 nan 8.230 nan 0.000 0.431 104 A N 3.549 126.371 122.820 0.003 0.000 2.260 104 A HA 0.693 5.011 4.320 -0.003 0.000 0.314 104 A C -0.741 176.847 177.584 0.006 0.000 1.257 104 A CA -0.430 51.609 52.037 0.004 0.000 0.871 104 A CB 0.969 19.967 19.000 -0.004 0.000 1.166 104 A HN 0.403 nan 8.150 nan 0.000 0.522 105 V N 2.595 122.518 119.914 0.015 0.000 2.349 105 V HA 0.469 4.587 4.120 -0.003 0.000 0.284 105 V C 0.209 176.308 176.094 0.009 0.000 1.014 105 V CA -0.351 61.959 62.300 0.018 0.000 0.826 105 V CB 1.300 33.144 31.823 0.035 0.000 1.009 105 V HN 0.854 nan 8.190 nan 0.000 0.431 106 S N 6.362 122.049 115.700 -0.021 0.000 2.498 106 S HA 0.655 5.123 4.470 -0.003 0.000 0.324 106 S C -0.587 173.961 174.600 -0.087 0.000 1.071 106 S CA -0.574 57.598 58.200 -0.046 0.000 1.113 106 S CB 0.224 63.390 63.200 -0.058 0.000 0.976 106 S HN 0.473 nan 8.310 nan 0.000 0.462 107 I N 3.966 124.474 120.570 -0.104 0.000 2.359 107 I HA 0.307 4.475 4.170 -0.003 0.000 0.294 107 I C 0.643 176.607 176.117 -0.255 0.000 0.987 107 I CA -0.464 60.711 61.300 -0.209 0.000 1.225 107 I CB 1.440 39.296 38.000 -0.240 0.000 1.366 107 I HN 0.590 nan 8.210 nan 0.000 0.466 108 S N 5.944 121.460 115.700 -0.307 0.000 2.835 108 S HA 0.514 4.983 4.470 -0.003 0.000 0.286 108 S C 0.423 174.815 174.600 -0.347 0.000 1.194 108 S CA -0.638 57.414 58.200 -0.247 0.000 1.031 108 S CB -0.311 62.775 63.200 -0.191 0.000 1.216 108 S HN 0.707 nan 8.310 nan 0.000 0.502 109 A N 3.437 126.067 122.820 -0.317 0.000 2.547 109 A HA 0.624 4.942 4.320 -0.003 0.000 0.233 109 A C 0.977 178.538 177.584 -0.038 0.000 1.067 109 A CA 0.460 52.353 52.037 -0.241 0.000 0.763 109 A CB -0.319 18.683 19.000 0.003 0.000 1.007 109 A HN 1.455 nan 8.150 nan 0.000 0.506 110 G N -1.459 107.436 108.800 0.158 0.000 2.321 110 G HA2 0.621 4.579 3.960 -0.003 0.000 0.298 110 G HA3 0.621 4.579 3.960 -0.003 0.000 0.298 110 G C -0.370 174.675 174.900 0.241 0.000 1.385 110 G CA -0.068 45.122 45.100 0.149 0.000 0.856 110 G HN 1.963 nan 8.290 nan 0.000 0.584 111 A N -0.425 122.485 122.820 0.150 0.000 2.531 111 A HA 0.493 4.811 4.320 -0.003 0.000 0.236 111 A C 0.588 178.271 177.584 0.165 0.000 1.062 111 A CA 0.108 52.222 52.037 0.129 0.000 0.760 111 A CB 0.423 19.469 19.000 0.078 0.000 0.995 111 A HN 1.911 nan 8.150 nan 0.000 0.501 112 L N 2.884 124.189 121.223 0.136 0.000 2.499 112 L HA 0.186 4.524 4.340 -0.003 0.000 0.273 112 L C 1.094 178.033 176.870 0.114 0.000 1.195 112 L CA 0.958 55.884 54.840 0.144 0.000 0.882 112 L CB 0.417 42.510 42.059 0.057 0.000 1.133 112 L HN 0.849 nan 8.230 nan 0.000 0.483 113 S N 3.690 119.471 115.700 0.136 0.000 2.571 113 S HA 0.046 4.514 4.470 -0.003 0.000 0.298 113 S C 1.502 176.144 174.600 0.070 0.000 1.280 113 S CA 0.254 58.516 58.200 0.104 0.000 1.052 113 S CB 0.527 63.800 63.200 0.122 0.000 0.799 113 S HN 0.950 nan 8.310 nan 0.000 0.501 114 A N 5.114 127.967 122.820 0.054 0.000 1.969 114 A HA 0.158 4.476 4.320 -0.003 0.000 0.218 114 A C 2.432 180.033 177.584 0.028 0.000 1.169 114 A CA 1.756 53.814 52.037 0.035 0.000 0.635 114 A CB -1.403 17.613 19.000 0.028 0.000 0.810 114 A HN 1.270 nan 8.150 nan 0.000 0.445 115 A N 0.088 122.929 122.820 0.035 0.000 1.865 115 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 115 A C 1.987 179.579 177.584 0.013 0.000 1.191 115 A CA 1.818 53.868 52.037 0.022 0.000 0.623 115 A CB -0.636 18.381 19.000 0.029 0.000 0.826 115 A HN 0.402 nan 8.150 nan 0.000 0.444 116 I N 0.234 120.823 120.570 0.032 0.000 2.142 116 I HA -0.229 3.939 4.170 -0.003 0.000 0.240 116 I C 2.939 179.063 176.117 0.012 0.000 1.078 116 I CA 1.511 62.826 61.300 0.025 0.000 1.343 116 I CB -0.734 37.307 38.000 0.068 0.000 1.046 116 I HN 0.312 nan 8.210 nan 0.000 0.405 117 A N -0.046 122.785 122.820 0.019 0.000 1.948 117 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 117 A C 2.024 179.604 177.584 -0.006 0.000 1.177 117 A CA 2.257 54.296 52.037 0.004 0.000 0.636 117 A CB -0.786 18.219 19.000 0.009 0.000 0.815 117 A HN 0.422 nan 8.150 nan 0.000 0.449 118 D N -0.156 120.242 120.400 -0.003 0.000 2.097 118 D HA -0.082 4.556 4.640 -0.003 0.000 0.197 118 D C 1.920 178.212 176.300 -0.014 0.000 0.984 118 D CA 1.087 55.081 54.000 -0.009 0.000 0.826 118 D CB -0.334 40.462 40.800 -0.006 0.000 0.973 118 D HN 0.512 nan 8.370 nan 0.000 0.460 119 I N 0.679 121.241 120.570 -0.015 0.000 2.099 119 I HA -0.303 3.865 4.170 -0.003 0.000 0.239 119 I C 2.567 178.677 176.117 -0.012 0.000 1.066 119 I CA 1.043 62.332 61.300 -0.018 0.000 1.324 119 I CB -0.221 37.760 38.000 -0.033 0.000 1.037 119 I HN -0.030 nan 8.210 nan 0.000 0.401 120 M N 0.107 119.697 119.600 -0.016 0.000 2.144 120 M HA -0.249 4.229 4.480 -0.003 0.000 0.260 120 M C 2.420 178.704 176.300 -0.027 0.000 1.067 120 M CA 2.038 57.326 55.300 -0.021 0.000 1.095 120 M CB -0.532 32.050 32.600 -0.029 0.000 1.365 120 M HN 0.371 nan 8.290 nan 0.000 0.406 121 A N 0.097 122.898 122.820 -0.031 0.000 1.930 121 A HA 0.030 4.348 4.320 -0.003 0.000 0.217 121 A C 2.353 179.902 177.584 -0.057 0.000 1.175 121 A CA 1.696 53.705 52.037 -0.046 0.000 0.627 121 A CB -0.754 18.222 19.000 -0.039 0.000 0.815 121 A HN 0.492 nan 8.150 nan 0.000 0.443 122 A N -0.511 122.291 122.820 -0.029 0.000 1.897 122 A HA 0.027 4.345 4.320 -0.003 0.000 0.215 122 A C 2.065 179.667 177.584 0.029 0.000 1.181 122 A CA 1.530 53.562 52.037 -0.009 0.000 0.620 122 A CB -0.584 18.429 19.000 0.022 0.000 0.821 122 A HN 0.642 nan 8.150 nan 0.000 0.443 123 L N -0.093 121.164 121.223 0.056 0.000 2.187 123 L HA -0.126 4.212 4.340 -0.003 0.000 0.213 123 L C 1.970 178.879 176.870 0.065 0.000 1.100 123 L CA 2.031 56.953 54.840 0.138 0.000 0.765 123 L CB -0.339 41.768 42.059 0.080 0.000 0.904 123 L HN 0.344 nan 8.230 nan 0.000 0.437 124 K N -0.137 120.218 120.400 -0.074 0.000 2.366 124 K HA 0.137 4.455 4.320 -0.003 0.000 0.198 124 K C 1.035 177.413 176.600 -0.370 0.000 1.044 124 K CA 0.380 56.580 56.287 -0.145 0.000 0.973 124 K CB -0.458 31.977 32.500 -0.109 0.000 0.767 124 K HN 0.438 nan 8.250 nan 0.000 0.475 125 G N 3.855 112.323 108.800 -0.553 0.000 2.134 125 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.246 125 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.246 125 G C -2.432 171.732 174.900 -1.226 0.000 1.024 125 G CA -0.697 43.868 45.100 -0.892 0.000 0.895 125 G HN 0.012 nan 8.290 nan 0.000 0.420 126 P HA 0.072 nan 4.420 nan 0.000 0.252 126 P C -0.258 176.804 177.300 -0.397 0.000 1.183 126 P CA 0.682 63.538 63.100 -0.406 0.000 0.973 126 P CB -0.242 31.335 31.700 -0.204 0.000 0.990 127 F N 1.115 121.014 119.950 -0.084 0.000 2.518 127 F HA 0.429 4.954 4.527 -0.003 0.000 0.338 127 F C 1.377 177.230 175.800 0.087 0.000 1.065 127 F CA -1.504 56.407 58.000 -0.147 0.000 1.012 127 F CB 1.098 39.759 39.000 -0.565 0.000 1.297 127 F HN -0.155 nan 8.300 nan 0.000 0.489 128 K N 0.789 121.428 120.400 0.399 0.000 2.382 128 K HA 0.070 4.388 4.320 -0.003 0.000 0.275 128 K C -0.605 176.315 176.600 0.532 0.000 1.009 128 K CA -0.309 56.221 56.287 0.405 0.000 0.970 128 K CB 0.364 33.080 32.500 0.359 0.000 0.934 128 K HN 0.351 nan 8.250 nan 0.000 0.479 129 F N 1.691 121.781 119.950 0.234 0.000 2.604 129 F HA 0.057 4.582 4.527 -0.005 0.000 0.390 129 F C 0.873 176.710 175.800 0.062 0.000 1.053 129 F CA 1.786 59.874 58.000 0.147 0.000 1.256 129 F CB -0.020 39.017 39.000 0.061 0.000 0.996 129 F HN 0.656 nan 8.300 nan 0.000 0.564 130 G N 5.386 113.758 108.800 -0.713 0.000 2.336 130 G HA2 0.197 4.155 3.960 -0.003 0.000 0.300 130 G HA3 0.197 4.155 3.960 -0.003 0.000 0.300 130 G C -2.323 172.048 174.900 -0.882 0.000 1.375 130 G CA -1.151 43.434 45.100 -0.858 0.000 0.885 130 G HN 0.701 nan 8.290 nan 0.000 0.599 131 L N 0.856 121.556 121.223 -0.871 0.000 2.259 131 L HA 0.554 4.892 4.340 -0.003 0.000 0.288 131 L C -0.759 175.730 176.870 -0.634 0.000 1.051 131 L CA -0.619 53.869 54.840 -0.587 0.000 0.824 131 L CB 0.351 42.141 42.059 -0.448 0.000 1.206 131 L HN 0.640 nan 8.230 nan 0.000 0.429 132 W N 3.514 124.721 121.300 -0.154 0.000 2.578 132 W HA 0.717 5.375 4.660 -0.004 0.000 0.353 132 W C 0.474 176.931 176.519 -0.103 0.000 1.088 132 W CA -0.406 56.859 57.345 -0.134 0.000 1.235 132 W CB 1.867 31.279 29.460 -0.081 0.000 1.362 132 W HN 0.518 nan 8.180 nan 0.000 0.592 133 G N -0.261 108.634 108.800 0.159 0.000 2.692 133 G HA2 0.640 4.598 3.960 -0.003 0.000 0.291 133 G HA3 0.640 4.598 3.960 -0.003 0.000 0.291 133 G C -2.324 172.596 174.900 0.034 0.000 1.423 133 G CA -0.804 44.331 45.100 0.060 0.000 0.843 133 G HN 0.319 nan 8.290 nan 0.000 0.486 134 V N 0.415 120.331 119.914 0.004 0.000 2.577 134 V HA 0.679 4.797 4.120 -0.003 0.000 0.303 134 V C 0.445 176.508 176.094 -0.051 0.000 1.042 134 V CA -0.745 61.539 62.300 -0.025 0.000 0.872 134 V CB 1.490 33.296 31.823 -0.028 0.000 0.998 134 V HN 1.294 nan 8.190 nan 0.000 0.423 135 A N 4.937 127.720 122.820 -0.061 0.000 2.396 135 A HA 0.579 4.897 4.320 -0.003 0.000 0.279 135 A C 0.765 178.258 177.584 -0.152 0.000 1.165 135 A CA -0.068 51.923 52.037 -0.077 0.000 0.824 135 A CB 0.138 19.105 19.000 -0.054 0.000 1.100 135 A HN 0.913 nan 8.150 nan 0.000 0.516 136 L N 1.772 122.852 121.223 -0.238 0.000 2.221 136 L HA 0.148 4.486 4.340 -0.003 0.000 0.202 136 L C -0.158 176.248 176.870 -0.774 0.000 1.074 136 L CA 0.782 55.289 54.840 -0.555 0.000 0.795 136 L CB -0.219 41.410 42.059 -0.715 0.000 0.960 136 L HN 0.753 nan 8.230 nan 0.000 0.458 137 Y N -1.100 119.176 120.300 -0.039 0.000 2.553 137 Y HA 0.634 5.181 4.550 -0.004 0.000 0.347 137 Y C 0.348 176.224 175.900 -0.040 0.000 1.019 137 Y CA -1.119 56.949 58.100 -0.053 0.000 1.032 137 Y CB 1.573 39.983 38.460 -0.083 0.000 1.284 137 Y HN -0.202 nan 8.280 nan 0.000 0.466 138 G N 0.660 109.537 108.800 0.129 0.000 2.420 138 G HA2 0.556 4.514 3.960 -0.003 0.000 0.331 138 G HA3 0.556 4.514 3.960 -0.003 0.000 0.331 138 G C -1.137 173.792 174.900 0.049 0.000 1.168 138 G CA -0.862 44.275 45.100 0.062 0.000 0.936 138 G HN 0.711 nan 8.290 nan 0.000 0.479 139 V N 0.286 120.217 119.914 0.028 0.000 2.547 139 V HA 0.796 4.914 4.120 -0.003 0.000 0.299 139 V C -0.349 175.750 176.094 0.007 0.000 1.040 139 V CA -0.997 61.310 62.300 0.011 0.000 0.913 139 V CB 1.360 33.187 31.823 0.008 0.000 0.992 139 V HN 0.558 nan 8.190 nan 0.000 0.449 140 L N 4.717 125.941 121.223 0.002 0.000 2.470 140 L HA 0.418 4.756 4.340 -0.003 0.000 0.253 140 L C -1.921 174.948 176.870 -0.000 0.000 1.163 140 L CA -1.426 53.416 54.840 0.002 0.000 0.932 140 L CB 1.528 43.589 42.059 0.003 0.000 1.213 140 L HN 0.419 nan 8.230 nan 0.000 0.485 141 P HA -0.259 nan 4.420 nan 0.000 0.218 141 P C 1.665 178.965 177.300 -0.001 0.000 1.154 141 P CA 1.739 64.839 63.100 -0.001 0.000 0.872 141 P CB 0.243 31.943 31.700 0.000 0.000 0.790 142 S N -1.532 114.169 115.700 0.000 0.000 2.447 142 S HA -0.155 4.313 4.470 -0.003 0.000 0.233 142 S C 1.811 176.411 174.600 0.001 0.000 1.006 142 S CA 0.758 58.958 58.200 0.001 0.000 0.957 142 S CB -0.950 62.250 63.200 0.001 0.000 0.773 142 S HN 0.148 nan 8.310 nan 0.000 0.507 143 Q N 0.815 120.615 119.800 0.000 0.000 2.378 143 Q HA 0.301 4.639 4.340 -0.003 0.000 0.205 143 Q C 0.725 176.725 176.000 0.000 0.000 0.954 143 Q CA 0.125 55.928 55.803 0.001 0.000 0.901 143 Q CB -0.365 28.374 28.738 0.001 0.000 0.981 143 Q HN 0.630 nan 8.270 nan 0.000 0.483 144 I N 1.822 122.392 120.570 -0.001 0.000 2.710 144 I HA -0.064 4.104 4.170 -0.003 0.000 0.286 144 I C 0.516 176.633 176.117 0.000 0.000 1.181 144 I CA -0.369 60.930 61.300 -0.001 0.000 1.430 144 I CB 0.501 38.500 38.000 -0.002 0.000 1.367 144 I HN -0.020 nan 8.210 nan 0.000 0.577 145 A N 7.079 129.899 122.820 0.001 0.000 2.594 145 A HA 0.006 4.324 4.320 -0.003 0.000 0.291 145 A C 0.540 178.125 177.584 0.000 0.000 1.374 145 A CA -0.064 51.974 52.037 0.001 0.000 1.025 145 A CB -0.744 18.257 19.000 0.002 0.000 1.072 145 A HN 0.709 nan 8.150 nan 0.000 0.555 146 K N 2.429 122.829 120.400 0.000 0.000 2.686 146 K HA 0.007 4.325 4.320 -0.003 0.000 0.244 146 K C 0.360 176.960 176.600 -0.000 0.000 1.262 146 K CA 0.337 56.624 56.287 -0.000 0.000 1.199 146 K CB 0.152 32.652 32.500 -0.000 0.000 1.428 146 K HN 0.813 nan 8.250 nan 0.000 0.247 147 D N 0.013 120.412 120.400 -0.001 0.000 2.363 147 D HA -0.130 4.508 4.640 -0.003 0.000 0.220 147 D C -0.024 176.275 176.300 -0.001 0.000 0.994 147 D CA 0.549 54.548 54.000 -0.001 0.000 0.890 147 D CB 0.270 41.069 40.800 -0.001 0.000 0.906 147 D HN 0.206 nan 8.370 nan 0.000 0.530 148 D N -0.398 120.001 120.400 -0.001 0.000 3.117 148 D HA 0.139 4.777 4.640 -0.003 0.000 0.241 148 D C -2.166 174.133 176.300 -0.001 0.000 1.385 148 D CA -1.397 52.603 54.000 -0.001 0.000 0.855 148 D CB 1.102 41.901 40.800 -0.002 0.000 1.498 148 D HN -0.273 nan 8.370 nan 0.000 0.584 149 P HA -0.188 nan 4.420 nan 0.000 0.219 149 P C 0.420 177.720 177.300 -0.001 0.000 1.153 149 P CA 1.150 64.249 63.100 -0.001 0.000 0.865 149 P CB 0.089 31.789 31.700 -0.001 0.000 0.788 150 N N -0.519 118.181 118.700 -0.001 0.000 3.091 150 N HA 0.098 4.836 4.740 -0.003 0.000 0.301 150 N C 0.284 175.793 175.510 -0.001 0.000 1.325 150 N CA -0.253 52.796 53.050 -0.001 0.000 1.143 150 N CB -0.838 37.649 38.487 -0.001 0.000 1.450 150 N HN 0.125 nan 8.380 nan 0.000 0.542 151 M N -1.258 118.341 119.600 -0.002 0.000 2.706 151 M HA 0.551 5.029 4.480 -0.003 0.000 0.304 151 M C -0.531 175.768 176.300 -0.002 0.000 1.217 151 M CA -0.958 54.340 55.300 -0.002 0.000 0.922 151 M CB 1.540 34.139 32.600 -0.002 0.000 1.637 151 M HN 0.077 nan 8.290 nan 0.000 0.492 152 M N 2.324 121.922 119.600 -0.002 0.000 1.986 152 M HA 0.436 4.914 4.480 -0.003 0.000 0.247 152 M C -1.674 174.624 176.300 -0.003 0.000 0.851 152 M CA -0.016 55.283 55.300 -0.003 0.000 0.785 152 M CB 0.793 33.391 32.600 -0.003 0.000 1.554 152 M HN 0.749 nan 8.290 nan 0.000 0.361 153 S N 2.623 118.322 115.700 -0.003 0.000 2.593 153 S HA 0.617 5.085 4.470 -0.003 0.000 0.269 153 S C -0.204 174.393 174.600 -0.004 0.000 1.334 153 S CA -0.602 57.596 58.200 -0.003 0.000 1.015 153 S CB 0.638 63.836 63.200 -0.004 0.000 0.912 153 S HN 0.529 nan 8.310 nan 0.000 0.541 154 K N 1.154 121.551 120.400 -0.004 0.000 2.435 154 K HA 0.537 4.855 4.320 -0.003 0.000 0.251 154 K C -1.270 175.325 176.600 -0.007 0.000 0.954 154 K CA -0.697 55.587 56.287 -0.005 0.000 0.820 154 K CB 1.655 34.151 32.500 -0.005 0.000 1.292 154 K HN 0.346 nan 8.250 nan 0.000 0.436 155 I N 2.292 122.856 120.570 -0.009 0.000 2.410 155 I HA 0.273 4.441 4.170 -0.003 0.000 0.286 155 I C -0.509 175.605 176.117 -0.006 0.000 1.009 155 I CA -0.878 60.412 61.300 -0.016 0.000 1.111 155 I CB 1.610 39.593 38.000 -0.029 0.000 1.262 155 I HN 0.177 nan 8.210 nan 0.000 0.443 156 V N 5.930 125.848 119.914 0.006 0.000 2.409 156 V HA 0.528 4.646 4.120 -0.003 0.000 0.291 156 V C 0.133 176.255 176.094 0.047 0.000 1.020 156 V CA -0.355 61.955 62.300 0.016 0.000 0.848 156 V CB 1.914 33.748 31.823 0.019 0.000 0.990 156 V HN 0.778 nan 8.190 nan 0.000 0.430 157 T N 3.290 117.877 114.554 0.056 0.000 2.829 157 T HA 0.626 4.974 4.350 -0.003 0.000 0.280 157 T C -0.245 174.542 174.700 0.145 0.000 0.999 157 T CA -0.511 61.662 62.100 0.121 0.000 0.983 157 T CB 1.710 70.668 68.868 0.149 0.000 0.968 157 T HN 0.616 nan 8.240 nan 0.000 0.446 158 S N 2.110 117.956 115.700 0.243 0.000 2.568 158 S HA 0.845 5.313 4.470 -0.003 0.000 0.293 158 S C -0.982 173.896 174.600 0.465 0.000 1.089 158 S CA -0.845 57.546 58.200 0.319 0.000 0.945 158 S CB 1.074 64.484 63.200 0.351 0.000 1.077 158 S HN 0.520 nan 8.310 nan 0.000 0.485 159 L N 1.183 122.608 121.223 0.337 0.000 2.469 159 L HA 0.518 4.856 4.340 -0.003 0.000 0.256 159 L C -2.913 173.741 176.870 -0.359 0.000 1.006 159 L CA -2.668 52.156 54.840 -0.027 0.000 0.832 159 L CB 2.404 44.507 42.059 0.073 0.000 1.421 159 L HN 0.351 nan 8.230 nan 0.000 0.410 160 P HA 0.081 nan 4.420 nan 0.000 0.271 160 P C 0.133 177.319 177.300 -0.191 0.000 1.220 160 P CA -0.014 62.755 63.100 -0.553 0.000 0.768 160 P CB 1.154 32.526 31.700 -0.546 0.000 0.848 161 A N 3.571 126.361 122.820 -0.051 0.000 1.948 161 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 161 A C 1.617 179.172 177.584 -0.047 0.000 1.177 161 A CA 2.015 54.054 52.037 0.003 0.000 0.636 161 A CB -1.322 17.707 19.000 0.049 0.000 0.815 161 A HN 0.457 nan 8.150 nan 0.000 0.449 162 D N -0.017 120.351 120.400 -0.055 0.000 2.309 162 D HA -0.070 4.568 4.640 -0.003 0.000 0.212 162 D C 0.969 177.225 176.300 -0.075 0.000 0.968 162 D CA 1.020 54.988 54.000 -0.053 0.000 0.882 162 D CB -0.105 40.671 40.800 -0.040 0.000 0.918 162 D HN 0.419 nan 8.370 nan 0.000 0.503 163 D N -0.730 119.607 120.400 -0.105 0.000 2.347 163 D HA 0.020 4.658 4.640 -0.003 0.000 0.213 163 D C 1.460 177.685 176.300 -0.125 0.000 0.985 163 D CA 0.303 54.238 54.000 -0.109 0.000 0.879 163 D CB 0.582 41.306 40.800 -0.128 0.000 0.919 163 D HN 0.245 nan 8.370 nan 0.000 0.526 164 I N 0.112 120.593 120.570 -0.148 0.000 3.366 164 I HA -0.073 4.095 4.170 -0.003 0.000 0.267 164 I C 1.002 177.032 176.117 -0.145 0.000 1.149 164 I CA 0.439 61.618 61.300 -0.203 0.000 1.436 164 I CB -0.245 37.528 38.000 -0.378 0.000 1.379 164 I HN -0.149 nan 8.210 nan 0.000 0.460 165 T N 0.101 114.593 114.554 -0.105 0.000 2.937 165 T HA -0.036 4.312 4.350 -0.003 0.000 0.316 165 T C 1.086 175.754 174.700 -0.053 0.000 1.079 165 T CA 0.116 62.177 62.100 -0.064 0.000 1.131 165 T CB 0.519 69.366 68.868 -0.035 0.000 1.000 165 T HN 0.516 nan 8.240 nan 0.000 0.549 166 E N 1.323 121.499 120.200 -0.040 0.000 2.274 166 E HA 0.061 4.410 4.350 -0.003 0.000 0.194 166 E C 0.228 176.814 176.600 -0.024 0.000 0.996 166 E CA 0.170 56.552 56.400 -0.031 0.000 0.840 166 E CB 0.188 29.875 29.700 -0.021 0.000 0.772 166 E HN 0.469 nan 8.360 nan 0.000 0.491 167 S N 1.216 116.904 115.700 -0.021 0.000 2.547 167 S HA 0.369 4.837 4.470 -0.003 0.000 0.281 167 S C -2.698 171.894 174.600 -0.013 0.000 1.118 167 S CA -1.495 56.696 58.200 -0.015 0.000 0.947 167 S CB 1.800 64.995 63.200 -0.010 0.000 1.053 167 S HN -0.065 nan 8.310 nan 0.000 0.482 168 P HA -0.035 nan 4.420 nan 0.000 0.259 168 P C 0.985 178.284 177.300 -0.002 0.000 1.163 168 P CA 0.218 63.313 63.100 -0.008 0.000 0.760 168 P CB 0.396 32.092 31.700 -0.006 0.000 0.762 169 V N 3.695 123.611 119.914 0.003 0.000 2.568 169 V HA -0.265 3.853 4.120 -0.003 0.000 0.253 169 V C 1.974 178.075 176.094 0.011 0.000 1.072 169 V CA 2.740 65.045 62.300 0.009 0.000 1.084 169 V CB -0.958 30.876 31.823 0.018 0.000 0.676 169 V HN 0.724 nan 8.190 nan 0.000 0.469 170 S N 1.000 116.707 115.700 0.012 0.000 2.359 170 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 170 S C 1.552 176.157 174.600 0.009 0.000 1.035 170 S CA 1.313 59.521 58.200 0.013 0.000 1.018 170 S CB -1.015 62.192 63.200 0.012 0.000 0.876 170 S HN 1.028 nan 8.310 nan 0.000 0.448 171 S N 1.545 117.248 115.700 0.005 0.000 4.069 171 S HA 0.592 5.060 4.470 -0.003 0.000 0.192 171 S C -0.575 174.026 174.600 0.002 0.000 1.441 171 S CA -0.786 57.416 58.200 0.003 0.000 0.994 171 S CB -0.604 62.596 63.200 0.001 0.000 1.456 171 S HN 0.480 nan 8.310 nan 0.000 0.458 172 L N 1.385 122.610 121.223 0.004 0.000 2.505 172 L HA 0.575 4.913 4.340 -0.003 0.000 0.266 172 L C -2.832 174.040 176.870 0.003 0.000 0.954 172 L CA -1.617 53.225 54.840 0.003 0.000 0.852 172 L CB 1.523 43.584 42.059 0.002 0.000 1.282 172 L HN 0.116 nan 8.230 nan 0.000 0.403 173 P HA 0.005 nan 4.420 nan 0.000 0.261 173 P C 0.580 177.881 177.300 0.002 0.000 1.173 173 P CA -0.081 63.020 63.100 0.003 0.000 0.760 173 P CB 0.515 32.217 31.700 0.002 0.000 0.783 174 L N 3.489 124.714 121.223 0.003 0.000 2.450 174 L HA -0.131 4.207 4.340 -0.003 0.000 0.224 174 L C 1.182 178.053 176.870 0.000 0.000 1.149 174 L CA 1.786 56.627 54.840 0.003 0.000 0.816 174 L CB -0.658 41.404 42.059 0.006 0.000 0.932 174 L HN 0.371 nan 8.230 nan 0.000 0.449 175 D N -2.314 118.087 120.400 0.001 0.000 2.342 175 D HA -0.012 4.626 4.640 -0.003 0.000 0.221 175 D C 0.422 176.721 176.300 -0.002 0.000 1.101 175 D CA -0.078 53.921 54.000 -0.000 0.000 0.837 175 D CB -0.149 40.652 40.800 0.001 0.000 0.938 175 D HN 0.037 nan 8.370 nan 0.000 0.508 176 K N 0.456 120.854 120.400 -0.003 0.000 2.237 176 K HA 0.480 4.798 4.320 -0.003 0.000 0.270 176 K C 0.441 177.037 176.600 -0.006 0.000 1.015 176 K CA -0.129 56.156 56.287 -0.003 0.000 0.949 176 K CB 1.750 34.249 32.500 -0.002 0.000 0.976 176 K HN 0.107 nan 8.250 nan 0.000 0.472 177 A N 1.374 124.191 122.820 -0.005 0.000 2.419 177 A HA 0.102 4.420 4.320 -0.003 0.000 0.233 177 A C 0.353 177.934 177.584 -0.005 0.000 1.217 177 A CA 0.424 52.456 52.037 -0.008 0.000 0.944 177 A CB 0.257 19.253 19.000 -0.007 0.000 1.025 177 A HN 0.712 nan 8.150 nan 0.000 0.524 178 T N -3.596 110.958 114.554 -0.001 0.000 2.883 178 T HA 0.635 4.983 4.350 -0.003 0.000 0.301 178 T C -1.176 173.527 174.700 0.005 0.000 1.158 178 T CA -0.457 61.645 62.100 0.004 0.000 1.007 178 T CB 1.589 70.459 68.868 0.004 0.000 1.186 178 T HN 0.912 nan 8.240 nan 0.000 0.499 179 V N 0.985 120.905 119.914 0.009 0.000 3.012 179 V HA 0.519 4.637 4.120 -0.003 0.000 0.307 179 V C -1.032 175.065 176.094 0.004 0.000 1.166 179 V CA -1.047 61.257 62.300 0.006 0.000 0.974 179 V CB 2.100 33.928 31.823 0.008 0.000 1.040 179 V HN 1.103 nan 8.190 nan 0.000 0.428 180 N N 2.595 121.294 118.700 -0.002 0.000 2.508 180 N HA 0.572 5.310 4.740 -0.003 0.000 0.264 180 N C -0.811 174.686 175.510 -0.021 0.000 1.216 180 N CA -0.007 53.039 53.050 -0.008 0.000 0.943 180 N CB 1.567 40.050 38.487 -0.006 0.000 1.113 180 N HN 0.703 nan 8.380 nan 0.000 0.447 181 V N -0.610 119.284 119.914 -0.033 0.000 2.925 181 V HA 0.405 4.524 4.120 -0.003 0.000 0.311 181 V C -0.162 175.891 176.094 -0.068 0.000 1.104 181 V CA -0.891 61.368 62.300 -0.068 0.000 0.954 181 V CB 2.121 33.882 31.823 -0.102 0.000 1.022 181 V HN 0.538 nan 8.190 nan 0.000 0.427 182 N N 1.177 119.827 118.700 -0.082 0.000 2.392 182 N HA 0.295 5.033 4.740 -0.003 0.000 0.177 182 N C -0.021 175.440 175.510 -0.081 0.000 1.066 182 N CA 1.117 54.127 53.050 -0.066 0.000 0.895 182 N CB 1.103 39.555 38.487 -0.058 0.000 0.988 182 N HN 0.736 nan 8.380 nan 0.000 0.457 183 V N -0.715 119.122 119.914 -0.128 0.000 3.012 183 V HA 0.583 4.701 4.120 -0.003 0.000 0.307 183 V C -1.611 174.352 176.094 -0.218 0.000 1.166 183 V CA -0.845 61.372 62.300 -0.138 0.000 0.974 183 V CB 2.396 34.143 31.823 -0.127 0.000 1.040 183 V HN -0.045 nan 8.190 nan 0.000 0.428 184 R N 2.679 123.092 120.500 -0.145 0.000 2.808 184 R HA 0.853 5.191 4.340 -0.003 0.000 0.272 184 R C -1.922 174.383 176.300 0.008 0.000 0.995 184 R CA -0.559 55.476 56.100 -0.109 0.000 0.917 184 R CB 2.590 32.884 30.300 -0.010 0.000 1.217 184 R HN 0.631 nan 8.270 nan 0.000 0.471 185 V N 3.959 123.980 119.914 0.178 0.000 2.384 185 V HA 0.518 4.636 4.120 -0.003 0.000 0.287 185 V C -0.432 175.751 176.094 0.148 0.000 1.020 185 V CA -0.464 61.944 62.300 0.181 0.000 0.850 185 V CB 1.361 33.357 31.823 0.287 0.000 0.987 185 V HN 0.584 nan 8.190 nan 0.000 0.436 186 V N 1.484 121.447 119.914 0.081 0.000 3.159 186 V HA 0.706 4.825 4.120 -0.003 0.000 0.308 186 V C -0.901 175.214 176.094 0.035 0.000 1.190 186 V CA -0.984 61.346 62.300 0.051 0.000 1.037 186 V CB 2.432 34.269 31.823 0.024 0.000 1.060 186 V HN 0.827 nan 8.190 nan 0.000 0.437 187 D N 0.902 121.316 120.400 0.024 0.000 2.280 187 D HA 0.377 5.015 4.640 -0.003 0.000 0.243 187 D C -1.208 175.095 176.300 0.004 0.000 1.129 187 D CA 0.183 54.194 54.000 0.018 0.000 0.848 187 D CB 1.876 42.686 40.800 0.016 0.000 1.107 187 D HN 0.666 nan 8.370 nan 0.000 0.471 188 D N 2.243 122.643 120.400 -0.001 0.000 2.505 188 D HA 0.308 4.946 4.640 -0.003 0.000 0.249 188 D C -1.066 175.228 176.300 -0.009 0.000 1.082 188 D CA -0.765 53.227 54.000 -0.014 0.000 0.839 188 D CB 2.142 42.924 40.800 -0.030 0.000 1.317 188 D HN 0.105 nan 8.370 nan 0.000 0.497 189 V N 4.600 124.510 119.914 -0.008 0.000 2.394 189 V HA 0.479 4.597 4.120 -0.003 0.000 0.282 189 V C 0.061 176.152 176.094 -0.005 0.000 1.031 189 V CA -0.333 61.965 62.300 -0.002 0.000 0.881 189 V CB 1.183 33.009 31.823 0.004 0.000 0.982 189 V HN 0.439 nan 8.190 nan 0.000 0.451 190 K N 2.746 123.143 120.400 -0.005 0.000 2.527 190 K HA 0.361 4.679 4.320 -0.003 0.000 0.260 190 K C -0.912 175.686 176.600 -0.003 0.000 0.937 190 K CA -0.956 55.328 56.287 -0.006 0.000 0.826 190 K CB 2.023 34.514 32.500 -0.015 0.000 1.359 190 K HN 0.629 nan 8.250 nan 0.000 0.434 191 D N 3.130 123.530 120.400 -0.001 0.000 2.692 191 D HA -0.180 4.459 4.640 -0.003 0.000 0.233 191 D C -0.425 175.875 176.300 0.001 0.000 1.172 191 D CA 1.235 55.235 54.000 0.000 0.000 0.636 191 D CB -0.456 40.342 40.800 -0.003 0.000 1.028 191 D HN 0.743 nan 8.370 nan 0.000 0.419 192 E N -2.137 118.065 120.200 0.003 0.000 2.971 192 E HA -0.277 4.071 4.350 -0.003 0.000 0.278 192 E C 0.458 177.059 176.600 0.003 0.000 1.009 192 E CA 1.153 57.555 56.400 0.003 0.000 0.862 192 E CB -1.030 28.671 29.700 0.003 0.000 1.436 192 E HN 0.707 nan 8.360 nan 0.000 0.434 193 R N 0.739 121.240 120.500 0.002 0.000 2.564 193 R HA 0.272 4.610 4.340 -0.003 0.000 0.284 193 R C -0.577 175.726 176.300 0.004 0.000 1.031 193 R CA -0.477 55.625 56.100 0.003 0.000 0.904 193 R CB 1.493 31.795 30.300 0.003 0.000 1.199 193 R HN 0.070 nan 8.270 nan 0.000 0.443 194 Q N 3.364 123.168 119.800 0.006 0.000 2.286 194 Q HA 0.175 4.513 4.340 -0.003 0.000 0.257 194 Q C -1.129 174.879 176.000 0.014 0.000 0.941 194 Q CA -0.233 55.575 55.803 0.008 0.000 0.912 194 Q CB 0.784 29.527 28.738 0.008 0.000 1.192 194 Q HN 0.737 nan 8.270 nan 0.000 0.410 195 N N 3.091 121.801 118.700 0.016 0.000 2.509 195 N HA 0.472 5.210 4.740 -0.003 0.000 0.280 195 N C -1.417 174.116 175.510 0.039 0.000 1.306 195 N CA -0.775 52.292 53.050 0.028 0.000 0.782 195 N CB 0.985 39.479 38.487 0.012 0.000 1.493 195 N HN 0.375 nan 8.380 nan 0.000 0.498 196 I N 0.982 121.596 120.570 0.072 0.000 2.339 196 I HA 0.460 4.628 4.170 -0.003 0.000 0.290 196 I C -0.381 175.766 176.117 0.050 0.000 0.994 196 I CA -0.357 60.999 61.300 0.093 0.000 1.191 196 I CB 0.390 38.510 38.000 0.199 0.000 1.343 196 I HN 0.643 nan 8.210 nan 0.000 0.458 197 S N 4.951 120.670 115.700 0.031 0.000 2.667 197 S HA 0.753 5.221 4.470 -0.003 0.000 0.292 197 S C -0.423 174.185 174.600 0.013 0.000 1.126 197 S CA -0.800 57.398 58.200 -0.002 0.000 0.881 197 S CB 2.710 65.901 63.200 -0.016 0.000 1.132 197 S HN 0.393 nan 8.310 nan 0.000 0.492 198 V N -0.022 119.890 119.914 -0.003 0.000 2.459 198 V HA 0.930 5.048 4.120 -0.003 0.000 0.295 198 V C -0.162 175.932 176.094 -0.001 0.000 1.029 198 V CA -0.818 61.482 62.300 0.001 0.000 0.874 198 V CB 0.630 32.449 31.823 -0.008 0.000 0.985 198 V HN 0.831 nan 8.190 nan 0.000 0.438 199 V N 1.183 121.091 119.914 -0.011 0.000 2.960 199 V HA 1.025 5.143 4.120 -0.003 0.000 0.315 199 V C -0.174 175.912 176.094 -0.013 0.000 1.087 199 V CA -0.139 62.155 62.300 -0.010 0.000 0.982 199 V CB 1.536 33.331 31.823 -0.045 0.000 1.039 199 V HN 1.356 nan 8.190 nan 0.000 0.437 200 S N 0.554 116.264 115.700 0.017 0.000 2.611 200 S HA 0.778 5.246 4.470 -0.003 0.000 0.268 200 S C 0.330 174.957 174.600 0.044 0.000 1.156 200 S CA 0.652 58.860 58.200 0.014 0.000 0.817 200 S CB 1.206 64.424 63.200 0.031 0.000 1.122 200 S HN 2.807 nan 8.310 nan 0.000 0.466 201 G N -0.287 108.521 108.800 0.014 0.000 2.229 201 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.189 201 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.189 201 G C -0.420 174.344 174.900 -0.227 0.000 1.000 201 G CA 0.183 45.284 45.100 0.002 0.000 0.663 201 G HN 1.303 nan 8.290 nan 0.000 0.493 202 V N 0.886 120.676 119.914 -0.205 0.000 3.087 202 V HA 0.623 4.741 4.120 -0.003 0.000 0.306 202 V C -2.247 173.821 176.094 -0.045 0.000 1.187 202 V CA -1.534 60.626 62.300 -0.233 0.000 0.999 202 V CB 2.407 33.987 31.823 -0.405 0.000 1.049 202 V HN 0.099 nan 8.190 nan 0.000 0.431 203 P HA 0.356 nan 4.420 nan 0.000 0.265 203 P C -0.835 176.466 177.300 0.001 0.000 1.193 203 P CA 0.387 63.511 63.100 0.041 0.000 0.765 203 P CB 0.261 32.006 31.700 0.074 0.000 0.823 204 M N 1.036 120.631 119.600 -0.008 0.000 2.575 204 M HA 0.493 4.971 4.480 -0.003 0.000 0.284 204 M C -0.490 175.805 176.300 -0.008 0.000 1.253 204 M CA -0.551 54.739 55.300 -0.016 0.000 0.861 204 M CB 2.656 35.237 32.600 -0.032 0.000 1.733 204 M HN 0.169 nan 8.290 nan 0.000 0.462 205 S N 0.141 115.841 115.700 -0.000 0.000 2.546 205 S HA 0.782 5.250 4.470 -0.003 0.000 0.274 205 S C -1.805 172.809 174.600 0.023 0.000 1.121 205 S CA -0.501 57.704 58.200 0.008 0.000 0.887 205 S CB 1.608 64.812 63.200 0.007 0.000 1.094 205 S HN 0.833 nan 8.310 nan 0.000 0.474 206 C N 3.660 122.980 119.300 0.035 0.000 2.707 206 C HA 0.753 5.211 4.460 -0.003 0.000 0.313 206 C C -2.557 172.456 174.990 0.039 0.000 1.209 206 C CA -1.259 57.796 59.018 0.061 0.000 1.635 206 C CB 1.618 29.435 27.740 0.128 0.000 2.206 206 C HN 0.697 nan 8.230 nan 0.000 0.485 207 P HA 0.301 nan 4.420 nan 0.000 0.277 207 P C -1.249 176.052 177.300 0.003 0.000 1.240 207 P CA -0.178 62.927 63.100 0.007 0.000 0.798 207 P CB 0.512 32.209 31.700 -0.004 0.000 0.979 208 V N 3.754 123.662 119.914 -0.009 0.000 2.328 208 V HA 0.217 4.335 4.120 -0.003 0.000 0.278 208 V C 0.086 176.155 176.094 -0.043 0.000 1.021 208 V CA -0.470 61.817 62.300 -0.022 0.000 0.838 208 V CB 1.497 33.310 31.823 -0.017 0.000 0.999 208 V HN 0.231 nan 8.190 nan 0.000 0.447 209 V N 4.015 123.887 119.914 -0.070 0.000 2.483 209 V HA 0.428 4.546 4.120 -0.003 0.000 0.295 209 V C -0.278 175.740 176.094 -0.127 0.000 1.035 209 V CA -0.764 61.484 62.300 -0.087 0.000 0.896 209 V CB 1.993 33.759 31.823 -0.095 0.000 0.986 209 V HN 0.748 nan 8.190 nan 0.000 0.447 210 D N 3.632 123.970 120.400 -0.103 0.000 2.280 210 D HA 0.508 5.146 4.640 -0.003 0.000 0.243 210 D C 0.267 176.486 176.300 -0.136 0.000 1.129 210 D CA 0.143 54.072 54.000 -0.118 0.000 0.848 210 D CB 1.819 42.584 40.800 -0.058 0.000 1.107 210 D HN 0.733 nan 8.370 nan 0.000 0.471 211 A N 3.465 126.137 122.820 -0.246 0.000 2.388 211 A HA 0.320 4.638 4.320 -0.003 0.000 0.257 211 A C 0.324 177.922 177.584 0.022 0.000 1.095 211 A CA -0.179 51.739 52.037 -0.198 0.000 0.791 211 A CB 0.491 19.159 19.000 -0.553 0.000 1.029 211 A HN 0.441 nan 8.150 nan 0.000 0.489 212 K N 2.287 122.771 120.400 0.140 0.000 2.207 212 K HA 0.486 4.804 4.320 -0.003 0.000 0.255 212 K C -2.830 173.957 176.600 0.312 0.000 0.941 212 K CA -1.817 54.584 56.287 0.191 0.000 0.825 212 K CB 1.538 34.096 32.500 0.097 0.000 1.119 212 K HN 0.377 nan 8.250 nan 0.000 0.430 213 P HA 0.043 nan 4.420 nan 0.000 0.269 213 P C -0.754 176.549 177.300 0.005 0.000 1.215 213 P CA 0.079 63.258 63.100 0.132 0.000 0.780 213 P CB 0.741 32.514 31.700 0.122 0.000 0.898 214 T N 0.027 114.511 114.554 -0.116 0.000 2.742 214 T HA 0.195 4.543 4.350 -0.003 0.000 0.282 214 T C 0.959 175.603 174.700 -0.093 0.000 1.025 214 T CA -0.640 61.407 62.100 -0.087 0.000 1.020 214 T CB 1.020 69.827 68.868 -0.101 0.000 1.317 214 T HN 0.256 nan 8.240 nan 0.000 0.538 215 E N 1.040 121.200 120.200 -0.068 0.000 2.005 215 E HA -0.062 4.286 4.350 -0.003 0.000 0.198 215 E C 0.381 176.935 176.600 -0.078 0.000 1.010 215 E CA 1.206 57.572 56.400 -0.058 0.000 0.825 215 E CB -0.165 29.510 29.700 -0.042 0.000 0.769 215 E HN 0.315 nan 8.360 nan 0.000 0.456 216 R N 1.826 122.275 120.500 -0.085 0.000 2.458 216 R HA 0.110 4.448 4.340 -0.003 0.000 0.303 216 R C -2.235 173.979 176.300 -0.144 0.000 1.013 216 R CA -0.942 55.102 56.100 -0.092 0.000 1.026 216 R CB -0.514 29.740 30.300 -0.077 0.000 0.948 216 R HN 0.060 nan 8.270 nan 0.000 0.417 217 P HA 0.029 nan 4.420 nan 0.000 0.268 217 P C 0.742 177.945 177.300 -0.162 0.000 1.208 217 P CA 0.660 63.674 63.100 -0.144 0.000 0.777 217 P CB 0.788 32.448 31.700 -0.068 0.000 0.875 218 G N 0.216 108.894 108.800 -0.203 0.000 2.245 218 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.264 218 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.264 218 G C -0.017 174.746 174.900 -0.228 0.000 0.985 218 G CA 0.129 45.182 45.100 -0.078 0.000 0.625 218 G HN 0.537 nan 8.290 nan 0.000 0.536 219 V N 1.489 121.153 119.914 -0.417 0.000 2.347 219 V HA 0.737 4.855 4.120 -0.003 0.000 0.280 219 V C -0.104 175.704 176.094 -0.476 0.000 1.021 219 V CA -0.605 61.525 62.300 -0.284 0.000 0.847 219 V CB 0.876 32.605 31.823 -0.156 0.000 0.990 219 V HN 0.233 nan 8.190 nan 0.000 0.444 220 F N 1.888 121.883 119.950 0.074 0.000 2.575 220 F HA 0.748 5.284 4.527 0.015 0.000 0.330 220 F C 0.600 176.430 175.800 0.051 0.000 1.056 220 F CA -0.744 57.317 58.000 0.101 0.000 0.964 220 F CB 2.229 41.365 39.000 0.228 0.000 1.258 220 F HN 0.455 nan 8.300 nan 0.000 0.484 221 T N -0.491 114.194 114.554 0.219 0.000 2.829 221 T HA 0.876 5.224 4.350 -0.003 0.000 0.280 221 T C -0.972 173.764 174.700 0.061 0.000 0.999 221 T CA -0.783 61.378 62.100 0.102 0.000 0.983 221 T CB 1.567 70.470 68.868 0.059 0.000 0.968 221 T HN 0.933 nan 8.240 nan 0.000 0.446 222 A N 2.108 124.936 122.820 0.013 0.000 2.381 222 A HA 0.709 5.027 4.320 -0.003 0.000 0.299 222 A C -0.203 177.361 177.584 -0.033 0.000 1.049 222 A CA -0.892 51.122 52.037 -0.039 0.000 0.715 222 A CB 1.595 20.535 19.000 -0.099 0.000 1.222 222 A HN 0.770 nan 8.150 nan 0.000 0.428 223 S N 2.916 118.595 115.700 -0.034 0.000 2.423 223 S HA 0.422 4.890 4.470 -0.003 0.000 0.317 223 S C -0.028 174.550 174.600 -0.036 0.000 1.065 223 S CA -0.432 57.751 58.200 -0.027 0.000 1.111 223 S CB -0.035 63.154 63.200 -0.018 0.000 0.968 223 S HN 0.516 nan 8.310 nan 0.000 0.474 224 I N 4.926 125.473 120.570 -0.038 0.000 2.395 224 I HA 0.243 4.411 4.170 -0.003 0.000 0.289 224 I C -1.324 174.775 176.117 -0.029 0.000 1.023 224 I CA -2.418 58.857 61.300 -0.042 0.000 1.350 224 I CB 0.325 38.294 38.000 -0.051 0.000 1.409 224 I HN 0.290 nan 8.210 nan 0.000 0.507 225 P HA -0.217 nan 4.420 nan 0.000 0.222 225 P C 1.139 178.429 177.300 -0.016 0.000 1.147 225 P CA 1.905 64.995 63.100 -0.018 0.000 0.958 225 P CB 0.225 31.915 31.700 -0.016 0.000 0.788 226 G N -2.886 105.904 108.800 -0.017 0.000 3.502 226 G HA2 0.501 4.460 3.960 -0.003 0.000 0.267 226 G HA3 0.501 4.460 3.960 -0.003 0.000 0.267 226 G C 0.013 174.904 174.900 -0.015 0.000 1.090 226 G CA 0.475 45.566 45.100 -0.014 0.000 0.795 226 G HN 0.539 nan 8.290 nan 0.000 0.535 227 A N 0.330 123.139 122.820 -0.019 0.000 2.350 227 A HA 0.892 5.210 4.320 -0.003 0.000 0.318 227 A C -2.709 174.865 177.584 -0.017 0.000 1.132 227 A CA -1.483 50.542 52.037 -0.020 0.000 0.811 227 A CB 1.243 20.226 19.000 -0.028 0.000 1.313 227 A HN 0.087 nan 8.150 nan 0.000 0.454 228 P HA 0.177 nan 4.420 nan 0.000 0.269 228 P C -0.021 177.272 177.300 -0.011 0.000 1.215 228 P CA -0.184 62.909 63.100 -0.010 0.000 0.780 228 P CB 0.512 32.207 31.700 -0.008 0.000 0.898 229 V N 3.858 123.767 119.914 -0.008 0.000 2.720 229 V HA -0.063 4.055 4.120 -0.003 0.000 0.307 229 V C -0.174 175.918 176.094 -0.003 0.000 1.071 229 V CA 0.384 62.680 62.300 -0.006 0.000 1.199 229 V CB -0.279 31.543 31.823 -0.001 0.000 0.900 229 V HN 0.225 nan 8.190 nan 0.000 0.494 230 L N 6.922 128.143 121.223 -0.003 0.000 2.289 230 L HA 0.499 4.837 4.340 -0.003 0.000 0.285 230 L C 0.300 177.187 176.870 0.028 0.000 1.049 230 L CA 0.239 55.082 54.840 0.006 0.000 0.804 230 L CB 1.436 43.492 42.059 -0.006 0.000 1.195 230 L HN 0.641 nan 8.230 nan 0.000 0.428 231 N N 5.694 124.415 118.700 0.034 0.000 2.817 231 N HA 0.366 5.105 4.740 -0.003 0.000 0.234 231 N C -0.593 174.959 175.510 0.071 0.000 1.066 231 N CA -0.179 52.901 53.050 0.049 0.000 0.926 231 N CB 0.856 39.357 38.487 0.022 0.000 1.176 231 N HN 0.442 nan 8.380 nan 0.000 0.506 232 I N 0.588 121.237 120.570 0.131 0.000 2.577 232 I HA 0.354 4.522 4.170 -0.003 0.000 0.300 232 I C 0.600 176.841 176.117 0.206 0.000 0.990 232 I CA -0.564 60.836 61.300 0.167 0.000 1.283 232 I CB 1.253 39.390 38.000 0.228 0.000 1.411 232 I HN 0.260 nan 8.210 nan 0.000 0.515 233 S N 3.632 119.401 115.700 0.115 0.000 2.562 233 S HA 0.689 5.158 4.470 -0.003 0.000 0.274 233 S C -1.114 173.465 174.600 -0.035 0.000 1.160 233 S CA -0.777 57.447 58.200 0.039 0.000 0.933 233 S CB 1.432 64.638 63.200 0.009 0.000 1.100 233 S HN 0.335 nan 8.310 nan 0.000 0.468 234 V N 2.984 122.816 119.914 -0.135 0.000 2.680 234 V HA 0.665 4.783 4.120 -0.003 0.000 0.309 234 V C -0.505 175.574 176.094 -0.025 0.000 1.052 234 V CA -0.732 61.508 62.300 -0.100 0.000 0.908 234 V CB 1.872 33.628 31.823 -0.112 0.000 1.001 234 V HN 0.972 nan 8.190 nan 0.000 0.431 235 N N 3.083 121.763 118.700 -0.032 0.000 2.399 235 N HA 0.208 4.946 4.740 -0.003 0.000 0.284 235 N C 0.966 176.469 175.510 -0.012 0.000 1.025 235 N CA -0.405 52.642 53.050 -0.005 0.000 0.885 235 N CB 1.796 40.267 38.487 -0.025 0.000 1.339 235 N HN 0.813 nan 8.380 nan 0.000 0.487 236 N N 1.899 120.608 118.700 0.014 0.000 2.089 236 N HA -0.199 4.539 4.740 -0.003 0.000 0.198 236 N C -0.038 175.472 175.510 -0.000 0.000 1.017 236 N CA 1.268 54.326 53.050 0.014 0.000 0.880 236 N CB -0.066 38.428 38.487 0.010 0.000 1.042 236 N HN 0.368 nan 8.380 nan 0.000 0.446 237 S N -0.526 115.166 115.700 -0.013 0.000 2.599 237 S HA 0.394 4.862 4.470 -0.003 0.000 0.269 237 S C -0.924 173.659 174.600 -0.029 0.000 1.135 237 S CA -0.522 57.665 58.200 -0.021 0.000 1.027 237 S CB 0.830 64.025 63.200 -0.008 0.000 1.129 237 S HN 0.617 nan 8.310 nan 0.000 0.458 238 T N 1.984 116.511 114.554 -0.045 0.000 2.787 238 T HA 0.765 5.113 4.350 -0.003 0.000 0.297 238 T C -3.131 171.534 174.700 -0.059 0.000 1.221 238 T CA -1.428 60.642 62.100 -0.049 0.000 1.006 238 T CB 0.977 69.812 68.868 -0.056 0.000 1.328 238 T HN 0.416 nan 8.240 nan 0.000 0.509 239 P HA 0.538 nan 4.420 nan 0.000 0.272 239 P C -1.120 176.121 177.300 -0.098 0.000 1.230 239 P CA -0.400 62.660 63.100 -0.066 0.000 0.788 239 P CB 0.443 32.108 31.700 -0.059 0.000 0.949 240 A N 1.533 124.287 122.820 -0.109 0.000 2.414 240 A HA 0.455 4.773 4.320 -0.003 0.000 0.306 240 A C -0.384 177.082 177.584 -0.197 0.000 1.054 240 A CA -0.831 51.105 52.037 -0.168 0.000 0.724 240 A CB 1.236 20.149 19.000 -0.145 0.000 1.267 240 A HN 0.318 nan 8.150 nan 0.000 0.418 241 V N 3.078 122.794 119.914 -0.329 0.000 2.644 241 V HA -0.057 4.061 4.120 -0.003 0.000 0.305 241 V C 1.008 176.975 176.094 -0.213 0.000 1.053 241 V CA 0.650 62.752 62.300 -0.329 0.000 1.186 241 V CB 0.628 32.111 31.823 -0.567 0.000 0.895 241 V HN 0.978 nan 8.190 nan 0.000 0.490 242 Q N 2.158 121.919 119.800 -0.065 0.000 2.402 242 Q HA 0.087 4.425 4.340 -0.003 0.000 0.206 242 Q C 0.892 176.960 176.000 0.114 0.000 0.919 242 Q CA 0.672 56.492 55.803 0.028 0.000 0.923 242 Q CB 0.576 29.323 28.738 0.016 0.000 1.048 242 Q HN 0.996 nan 8.270 nan 0.000 0.515 243 T N -2.645 111.991 114.554 0.137 0.000 2.912 243 T HA 0.578 4.927 4.350 -0.003 0.000 0.299 243 T C -0.059 174.800 174.700 0.264 0.000 1.052 243 T CA -0.782 61.425 62.100 0.178 0.000 0.996 243 T CB 1.387 70.311 68.868 0.093 0.000 1.070 243 T HN -0.030 nan 8.240 nan 0.000 0.465 244 L N 3.134 124.469 121.223 0.186 0.000 2.506 244 L HA 0.323 4.661 4.340 -0.003 0.000 0.281 244 L C 1.353 178.273 176.870 0.084 0.000 1.228 244 L CA -0.380 54.499 54.840 0.065 0.000 0.850 244 L CB 0.343 42.339 42.059 -0.105 0.000 1.110 244 L HN 0.996 nan 8.230 nan 0.000 0.496 245 S N 1.811 117.554 115.700 0.071 0.000 2.672 245 S HA 0.501 4.969 4.470 -0.003 0.000 0.276 245 S C -2.493 172.113 174.600 0.010 0.000 1.207 245 S CA -1.582 56.648 58.200 0.050 0.000 1.002 245 S CB 1.077 64.313 63.200 0.061 0.000 0.998 245 S HN 0.341 nan 8.310 nan 0.000 0.542 246 P HA 0.290 nan 4.420 nan 0.000 0.261 246 P C 0.927 178.224 177.300 -0.005 0.000 1.183 246 P CA 1.230 64.332 63.100 0.003 0.000 0.761 246 P CB 0.239 31.942 31.700 0.006 0.000 0.785 247 G N 1.532 110.326 108.800 -0.010 0.000 2.284 247 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.201 247 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.201 247 G C -0.160 174.725 174.900 -0.025 0.000 0.998 247 G CA 0.041 45.132 45.100 -0.014 0.000 0.651 247 G HN 0.721 nan 8.290 nan 0.000 0.489 248 V N -1.349 118.540 119.914 -0.042 0.000 2.709 248 V HA 0.963 5.081 4.120 -0.003 0.000 0.308 248 V C -0.434 175.641 176.094 -0.032 0.000 1.062 248 V CA -0.064 62.199 62.300 -0.063 0.000 0.901 248 V CB 1.814 33.527 31.823 -0.183 0.000 1.003 248 V HN 0.478 nan 8.190 nan 0.000 0.425 249 T N 3.450 118.022 114.554 0.030 0.000 2.900 249 T HA 0.444 4.792 4.350 -0.003 0.000 0.295 249 T C 0.316 175.102 174.700 0.144 0.000 1.044 249 T CA -0.078 62.057 62.100 0.060 0.000 0.995 249 T CB 1.636 70.527 68.868 0.039 0.000 1.072 249 T HN 1.044 nan 8.240 nan 0.000 0.473 250 N N 0.580 119.360 118.700 0.134 0.000 2.268 250 N HA 0.049 4.787 4.740 -0.003 0.000 0.204 250 N C -0.292 175.233 175.510 0.024 0.000 1.124 250 N CA -0.384 52.741 53.050 0.124 0.000 0.838 250 N CB 0.020 38.592 38.487 0.142 0.000 0.994 250 N HN 0.209 nan 8.380 nan 0.000 0.489 251 N N 1.242 119.958 118.700 0.026 0.000 2.602 251 N HA 0.139 4.877 4.740 -0.003 0.000 0.238 251 N C -0.577 174.929 175.510 -0.006 0.000 1.084 251 N CA 0.135 53.188 53.050 0.005 0.000 0.952 251 N CB 0.904 39.397 38.487 0.010 0.000 1.244 251 N HN 0.473 nan 8.380 nan 0.000 0.512 252 T N -2.428 112.110 114.554 -0.027 0.000 2.864 252 T HA 0.226 4.574 4.350 -0.003 0.000 0.299 252 T C -0.608 174.069 174.700 -0.039 0.000 1.166 252 T CA -0.977 61.103 62.100 -0.033 0.000 1.007 252 T CB 2.115 70.953 68.868 -0.050 0.000 1.219 252 T HN 0.037 nan 8.240 nan 0.000 0.506 253 D N 1.098 121.477 120.400 -0.035 0.000 2.342 253 D HA 0.147 4.785 4.640 -0.003 0.000 0.260 253 D C 0.676 176.948 176.300 -0.046 0.000 1.278 253 D CA -0.260 53.718 54.000 -0.035 0.000 0.910 253 D CB 0.720 41.502 40.800 -0.030 0.000 1.079 253 D HN 0.378 nan 8.370 nan 0.000 0.496 254 K N 2.723 123.094 120.400 -0.048 0.000 2.522 254 K HA 0.043 4.361 4.320 -0.003 0.000 0.194 254 K C -0.161 176.409 176.600 -0.050 0.000 1.026 254 K CA -0.112 56.142 56.287 -0.056 0.000 1.119 254 K CB 0.154 32.621 32.500 -0.055 0.000 0.856 254 K HN 0.496 nan 8.250 nan 0.000 0.513 255 D N 1.107 121.477 120.400 -0.050 0.000 2.382 255 D HA 0.027 4.665 4.640 -0.003 0.000 0.245 255 D C 0.047 176.306 176.300 -0.068 0.000 1.120 255 D CA -0.108 53.855 54.000 -0.061 0.000 0.890 255 D CB 1.663 42.426 40.800 -0.061 0.000 1.201 255 D HN -0.258 nan 8.370 nan 0.000 0.433 256 V N 3.761 123.611 119.914 -0.107 0.000 2.479 256 V HA 0.115 4.233 4.120 -0.003 0.000 0.281 256 V C 0.846 176.876 176.094 -0.107 0.000 1.031 256 V CA 0.382 62.604 62.300 -0.130 0.000 1.038 256 V CB 0.089 31.729 31.823 -0.305 0.000 0.981 256 V HN 0.356 nan 8.190 nan 0.000 0.478 257 R N 4.557 125.072 120.500 0.026 0.000 2.888 257 R HA 0.508 4.846 4.340 -0.003 0.000 0.264 257 R C -2.896 173.523 176.300 0.197 0.000 1.045 257 R CA -2.142 54.017 56.100 0.098 0.000 0.962 257 R CB 1.915 32.222 30.300 0.012 0.000 1.210 257 R HN 0.342 nan 8.270 nan 0.000 0.479 258 P HA 0.086 nan 4.420 nan 0.000 0.276 258 P C -0.918 176.224 177.300 -0.263 0.000 1.230 258 P CA -0.023 62.913 63.100 -0.274 0.000 0.776 258 P CB 0.913 32.362 31.700 -0.418 0.000 0.888 259 A N 3.658 126.282 122.820 -0.328 0.000 2.466 259 A HA 0.479 4.797 4.320 -0.003 0.000 0.238 259 A C 1.048 178.430 177.584 -0.337 0.000 1.074 259 A CA 0.380 52.258 52.037 -0.264 0.000 0.774 259 A CB -0.438 18.406 19.000 -0.259 0.000 1.015 259 A HN 0.601 nan 8.150 nan 0.000 0.498 260 G N -0.602 108.056 108.800 -0.237 0.000 2.634 260 G HA2 0.391 4.349 3.960 -0.003 0.000 0.255 260 G HA3 0.391 4.349 3.960 -0.003 0.000 0.255 260 G C 0.290 175.021 174.900 -0.282 0.000 1.205 260 G CA -0.349 44.612 45.100 -0.233 0.000 0.884 260 G HN 0.540 nan 8.290 nan 0.000 0.549 261 F N -0.218 119.643 119.950 -0.148 0.000 2.186 261 F HA -0.025 4.500 4.527 -0.003 0.000 0.299 261 F C 2.978 178.716 175.800 -0.103 0.000 1.090 261 F CA 1.846 59.759 58.000 -0.144 0.000 1.307 261 F CB -0.086 38.841 39.000 -0.121 0.000 1.019 261 F HN 0.447 nan 8.300 nan 0.000 0.489 262 T N -1.264 113.351 114.554 0.102 0.000 3.244 262 T HA 0.140 4.488 4.350 -0.003 0.000 0.254 262 T C 0.255 174.955 174.700 -0.001 0.000 1.024 262 T CA -0.644 61.481 62.100 0.043 0.000 0.920 262 T CB -1.073 67.820 68.868 0.041 0.000 1.042 262 T HN 0.201 nan 8.240 nan 0.000 0.572 263 Q N 1.095 120.872 119.800 -0.038 0.000 2.269 263 Q HA 0.415 4.753 4.340 -0.003 0.000 0.300 263 Q C 1.305 177.288 176.000 -0.028 0.000 1.070 263 Q CA 0.777 56.551 55.803 -0.048 0.000 0.957 263 Q CB -0.436 28.247 28.738 -0.090 0.000 1.131 263 Q HN 0.423 nan 8.270 nan 0.000 0.377 264 G N 1.801 110.593 108.800 -0.013 0.000 2.162 264 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.260 264 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.260 264 G C 0.780 175.679 174.900 -0.000 0.000 0.976 264 G CA 0.174 45.273 45.100 -0.001 0.000 0.655 264 G HN 1.175 nan 8.290 nan 0.000 0.533 265 G N -0.045 108.754 108.800 -0.001 0.000 2.485 265 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.221 265 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.221 265 G C 0.996 175.897 174.900 0.001 0.000 1.115 265 G CA 1.244 46.345 45.100 0.001 0.000 0.751 265 G HN 0.569 nan 8.290 nan 0.000 0.567 266 N N 0.178 118.879 118.700 0.002 0.000 2.480 266 N HA 0.130 4.868 4.740 -0.003 0.000 0.281 266 N C -0.831 174.680 175.510 0.001 0.000 1.381 266 N CA 0.084 53.135 53.050 0.001 0.000 0.903 266 N CB 1.234 39.721 38.487 0.001 0.000 1.274 266 N HN 0.015 nan 8.380 nan 0.000 0.505 267 T N 0.572 115.127 114.554 0.002 0.000 2.876 267 T HA 0.468 4.816 4.350 -0.003 0.000 0.289 267 T C -0.334 174.365 174.700 -0.002 0.000 1.014 267 T CA -0.555 61.547 62.100 0.003 0.000 0.986 267 T CB 2.093 70.970 68.868 0.015 0.000 1.021 267 T HN -0.096 nan 8.240 nan 0.000 0.458 268 R N 3.283 123.775 120.500 -0.013 0.000 2.483 268 R HA 0.472 4.810 4.340 -0.003 0.000 0.303 268 R C -1.182 175.089 176.300 -0.048 0.000 0.987 268 R CA -0.730 55.357 56.100 -0.022 0.000 0.881 268 R CB 1.646 31.931 30.300 -0.025 0.000 1.177 268 R HN 0.853 nan 8.270 nan 0.000 0.451 269 D N 0.884 121.257 120.400 -0.046 0.000 2.533 269 D HA 0.824 5.462 4.640 -0.003 0.000 0.247 269 D C -0.822 175.420 176.300 -0.096 0.000 1.056 269 D CA -0.991 52.934 54.000 -0.126 0.000 1.054 269 D CB 1.917 42.667 40.800 -0.083 0.000 1.400 269 D HN 0.446 nan 8.370 nan 0.000 0.533 270 A N -0.616 122.093 122.820 -0.186 0.000 2.567 270 A HA 0.509 4.827 4.320 -0.003 0.000 0.291 270 A C -1.800 175.754 177.584 -0.049 0.000 1.048 270 A CA -0.816 51.181 52.037 -0.066 0.000 0.661 270 A CB 1.084 20.039 19.000 -0.075 0.000 1.288 270 A HN 0.404 nan 8.150 nan 0.000 0.424 271 V N 1.632 121.569 119.914 0.039 0.000 2.350 271 V HA 0.382 4.500 4.120 -0.003 0.000 0.276 271 V C -0.663 175.404 176.094 -0.045 0.000 1.028 271 V CA -0.091 62.245 62.300 0.060 0.000 0.860 271 V CB 0.759 32.633 31.823 0.085 0.000 0.990 271 V HN 0.564 nan 8.190 nan 0.000 0.453 272 I N 6.420 126.930 120.570 -0.100 0.000 2.312 272 I HA 0.410 4.578 4.170 -0.003 0.000 0.291 272 I C 0.516 176.433 176.117 -0.333 0.000 1.031 272 I CA -0.006 61.143 61.300 -0.251 0.000 1.293 272 I CB 1.015 38.798 38.000 -0.362 0.000 1.403 272 I HN 0.665 nan 8.210 nan 0.000 0.484 273 R N 5.880 126.194 120.500 -0.309 0.000 2.407 273 R HA 0.662 5.000 4.340 -0.003 0.000 0.303 273 R C -1.319 174.751 176.300 -0.383 0.000 0.981 273 R CA -0.423 55.543 56.100 -0.225 0.000 0.905 273 R CB 0.815 31.065 30.300 -0.083 0.000 1.099 273 R HN 0.203 nan 8.270 nan 0.000 0.459 274 F N 2.494 122.361 119.950 -0.137 0.000 2.380 274 F HA 0.424 4.951 4.527 -0.001 0.000 0.321 274 F C -1.536 174.185 175.800 -0.133 0.000 1.103 274 F CA -2.555 55.295 58.000 -0.250 0.000 1.067 274 F CB 0.440 39.201 39.000 -0.397 0.000 1.265 274 F HN 0.430 nan 8.300 nan 0.000 0.517 275 P HA -0.065 nan 4.420 nan 0.000 0.264 275 P C 0.660 178.018 177.300 0.097 0.000 1.179 275 P CA 0.067 63.232 63.100 0.108 0.000 0.763 275 P CB 0.535 32.352 31.700 0.195 0.000 0.806 276 K N 2.318 122.760 120.400 0.070 0.000 2.044 276 K HA -0.224 4.094 4.320 -0.003 0.000 0.224 276 K C 0.507 177.137 176.600 0.051 0.000 1.056 276 K CA 1.994 58.313 56.287 0.053 0.000 0.962 276 K CB -0.689 31.836 32.500 0.043 0.000 0.730 276 K HN 0.543 nan 8.250 nan 0.000 0.453 277 D N -0.161 120.273 120.400 0.058 0.000 2.706 277 D HA 0.045 4.683 4.640 -0.003 0.000 0.236 277 D C 1.133 177.463 176.300 0.051 0.000 1.231 277 D CA 0.147 54.173 54.000 0.043 0.000 0.828 277 D CB 0.352 41.175 40.800 0.037 0.000 1.015 277 D HN 0.257 nan 8.370 nan 0.000 0.484 278 S N -0.647 115.094 115.700 0.069 0.000 2.425 278 S HA 0.105 4.574 4.470 -0.003 0.000 0.225 278 S C 1.882 176.410 174.600 -0.120 0.000 1.024 278 S CA 0.852 59.106 58.200 0.090 0.000 0.951 278 S CB 0.227 63.533 63.200 0.176 0.000 0.796 278 S HN 0.323 nan 8.310 nan 0.000 0.498 279 G N 0.482 109.200 108.800 -0.136 0.000 2.195 279 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 279 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 279 G C -0.144 174.564 174.900 -0.320 0.000 0.984 279 G CA 0.226 45.190 45.100 -0.226 0.000 0.633 279 G HN 0.735 nan 8.290 nan 0.000 0.525 280 H N 1.388 120.351 119.070 -0.178 0.000 2.562 280 H HA 0.472 5.022 4.556 -0.010 0.000 0.314 280 H C 0.682 175.955 175.328 -0.092 0.000 1.079 280 H CA -0.612 55.246 56.048 -0.317 0.000 1.349 280 H CB 0.602 29.741 29.762 -1.038 0.000 1.432 280 H HN 0.168 nan 8.280 nan 0.000 0.479 281 N N 1.131 119.891 118.700 0.100 0.000 2.371 281 N HA 0.138 4.877 4.740 -0.003 0.000 0.243 281 N C 0.004 175.674 175.510 0.266 0.000 1.287 281 N CA -0.216 52.920 53.050 0.143 0.000 0.911 281 N CB 0.681 39.230 38.487 0.102 0.000 1.142 281 N HN 0.700 nan 8.380 nan 0.000 0.451 282 A N 0.520 123.462 122.820 0.203 0.000 2.462 282 A HA 0.354 4.672 4.320 -0.003 0.000 0.243 282 A C -0.124 177.575 177.584 0.193 0.000 1.076 282 A CA -0.214 51.940 52.037 0.195 0.000 0.773 282 A CB 0.260 19.312 19.000 0.088 0.000 1.010 282 A HN 0.357 nan 8.150 nan 0.000 0.493 283 V N 2.699 122.738 119.914 0.208 0.000 2.588 283 V HA 0.266 4.384 4.120 -0.003 0.000 0.304 283 V C -0.754 175.428 176.094 0.148 0.000 1.042 283 V CA -0.479 61.947 62.300 0.210 0.000 0.877 283 V CB 1.456 33.485 31.823 0.343 0.000 0.996 283 V HN 0.818 nan 8.190 nan 0.000 0.425 284 Y N 5.207 125.525 120.300 0.031 0.000 2.316 284 Y HA 0.653 5.197 4.550 -0.010 0.000 0.331 284 Y C -0.483 175.451 175.900 0.057 0.000 1.083 284 Y CA -0.256 57.854 58.100 0.017 0.000 1.206 284 Y CB 1.353 39.807 38.460 -0.010 0.000 1.195 284 Y HN 0.391 nan 8.280 nan 0.000 0.497 285 V N 5.515 125.031 119.914 -0.664 0.000 2.638 285 V HA 0.404 4.522 4.120 -0.003 0.000 0.306 285 V C -0.814 174.877 176.094 -0.672 0.000 1.052 285 V CA -0.851 61.162 62.300 -0.479 0.000 0.885 285 V CB 1.760 33.467 31.823 -0.193 0.000 0.999 285 V HN 0.770 nan 8.190 nan 0.000 0.424 286 S N 3.676 119.126 115.700 -0.416 0.000 2.552 286 S HA 0.716 5.184 4.470 -0.003 0.000 0.314 286 S C -0.909 173.637 174.600 -0.091 0.000 1.099 286 S CA -0.437 57.621 58.200 -0.237 0.000 1.070 286 S CB 1.337 64.500 63.200 -0.063 0.000 0.998 286 S HN 0.503 nan 8.310 nan 0.000 0.474 287 V N 4.789 124.659 119.914 -0.073 0.000 2.370 287 V HA 0.539 4.657 4.120 -0.003 0.000 0.283 287 V C 0.047 176.130 176.094 -0.018 0.000 1.023 287 V CA -0.528 61.749 62.300 -0.038 0.000 0.857 287 V CB 1.353 33.151 31.823 -0.041 0.000 0.985 287 V HN 0.864 nan 8.190 nan 0.000 0.443 288 S N 3.118 118.814 115.700 -0.007 0.000 2.503 288 S HA 0.478 4.946 4.470 -0.003 0.000 0.301 288 S C -0.687 173.912 174.600 -0.002 0.000 1.087 288 S CA -0.779 57.421 58.200 0.000 0.000 1.042 288 S CB 1.327 64.534 63.200 0.010 0.000 1.043 288 S HN 0.761 nan 8.310 nan 0.000 0.489 289 D N 1.488 121.887 120.400 -0.002 0.000 2.304 289 D HA 0.218 4.856 4.640 -0.003 0.000 0.247 289 D C -0.293 176.006 176.300 -0.001 0.000 1.089 289 D CA -0.204 53.795 54.000 -0.003 0.000 0.910 289 D CB 1.029 41.827 40.800 -0.002 0.000 1.199 289 D HN 0.146 nan 8.370 nan 0.000 0.426 290 V N 3.103 123.015 119.914 -0.002 0.000 2.353 290 V HA 0.121 4.239 4.120 -0.003 0.000 0.264 290 V C 0.516 176.610 176.094 -0.001 0.000 1.049 290 V CA -0.510 61.788 62.300 -0.002 0.000 0.896 290 V CB 0.197 32.017 31.823 -0.004 0.000 1.025 290 V HN 0.260 nan 8.190 nan 0.000 0.475 291 L N 4.830 126.054 121.223 0.001 0.000 2.426 291 L HA 0.337 4.675 4.340 -0.003 0.000 0.271 291 L C 1.031 177.902 176.870 0.001 0.000 1.169 291 L CA 0.126 54.966 54.840 0.001 0.000 0.836 291 L CB 0.978 43.038 42.059 0.002 0.000 1.112 291 L HN 0.763 nan 8.230 nan 0.000 0.465 292 S N 1.870 117.570 115.700 0.000 0.000 2.645 292 S HA 0.312 4.780 4.470 -0.003 0.000 0.266 292 S C -1.894 172.706 174.600 0.001 0.000 1.258 292 S CA -1.180 57.021 58.200 0.000 0.000 0.990 292 S CB 1.173 64.373 63.200 0.000 0.000 0.967 292 S HN 0.398 nan 8.310 nan 0.000 0.556 293 P HA -0.128 nan 4.420 nan 0.000 0.216 293 P C 0.736 178.037 177.300 0.001 0.000 1.153 293 P CA 1.435 64.536 63.100 0.001 0.000 0.858 293 P CB -0.058 31.643 31.700 0.001 0.000 0.789 294 D N -0.852 119.548 120.400 0.001 0.000 2.117 294 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 294 D C 2.027 178.328 176.300 0.001 0.000 0.982 294 D CA 1.140 55.141 54.000 0.001 0.000 0.828 294 D CB -0.557 40.243 40.800 0.000 0.000 0.967 294 D HN 0.340 nan 8.370 nan 0.000 0.464 295 Q N 0.255 120.056 119.800 0.001 0.000 2.224 295 Q HA -0.052 4.286 4.340 -0.003 0.000 0.203 295 Q C 2.361 178.362 176.000 0.002 0.000 0.970 295 Q CA 0.508 56.312 55.803 0.001 0.000 0.865 295 Q CB 0.204 28.943 28.738 0.001 0.000 0.922 295 Q HN 0.134 nan 8.270 nan 0.000 0.445 296 V N 1.292 121.208 119.914 0.002 0.000 2.427 296 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 296 V C 2.249 178.345 176.094 0.004 0.000 1.051 296 V CA 1.801 64.103 62.300 0.003 0.000 1.048 296 V CB -0.460 31.364 31.823 0.003 0.000 0.666 296 V HN 0.312 nan 8.190 nan 0.000 0.456 297 K N -0.031 120.370 120.400 0.003 0.000 2.026 297 K HA -0.235 4.083 4.320 -0.003 0.000 0.208 297 K C 2.252 178.854 176.600 0.002 0.000 1.048 297 K CA 1.732 58.021 56.287 0.003 0.000 0.929 297 K CB -0.157 32.345 32.500 0.002 0.000 0.713 297 K HN 0.520 nan 8.250 nan 0.000 0.439 298 Q N -0.095 119.706 119.800 0.001 0.000 2.112 298 Q HA -0.166 4.172 4.340 -0.003 0.000 0.206 298 Q C 2.252 178.253 176.000 0.002 0.000 0.987 298 Q CA 1.307 57.110 55.803 0.000 0.000 0.858 298 Q CB -0.062 28.676 28.738 -0.000 0.000 0.905 298 Q HN 0.216 nan 8.270 nan 0.000 0.420 299 R N 0.478 120.981 120.500 0.004 0.000 2.066 299 R HA -0.139 4.199 4.340 -0.003 0.000 0.232 299 R C 2.204 178.512 176.300 0.012 0.000 1.131 299 R CA 1.393 57.498 56.100 0.008 0.000 0.955 299 R CB -0.454 29.851 30.300 0.008 0.000 0.851 299 R HN 0.264 nan 8.270 nan 0.000 0.432 300 Q N 1.250 121.056 119.800 0.010 0.000 2.084 300 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 300 Q C 1.313 177.320 176.000 0.011 0.000 0.978 300 Q CA 1.793 57.603 55.803 0.013 0.000 0.844 300 Q CB -0.181 28.563 28.738 0.009 0.000 0.898 300 Q HN 0.204 nan 8.270 nan 0.000 0.426 301 D N -0.245 120.157 120.400 0.005 0.000 2.097 301 D HA -0.158 4.480 4.640 -0.003 0.000 0.195 301 D C 1.690 177.985 176.300 -0.008 0.000 0.989 301 D CA 1.346 55.346 54.000 -0.001 0.000 0.827 301 D CB -0.240 40.558 40.800 -0.003 0.000 0.966 301 D HN 0.307 nan 8.370 nan 0.000 0.456 302 E N 1.106 121.301 120.200 -0.008 0.000 2.085 302 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 302 E C 1.831 178.416 176.600 -0.025 0.000 0.994 302 E CA 1.146 57.534 56.400 -0.021 0.000 0.801 302 E CB -0.056 29.639 29.700 -0.009 0.000 0.743 302 E HN 0.159 nan 8.360 nan 0.000 0.453 303 E N 0.358 120.570 120.200 0.021 0.000 2.058 303 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 303 E C 2.007 178.629 176.600 0.036 0.000 0.997 303 E CA 1.188 57.636 56.400 0.081 0.000 0.801 303 E CB -0.546 29.213 29.700 0.099 0.000 0.746 303 E HN 0.475 nan 8.360 nan 0.000 0.450 304 N N 0.472 119.182 118.700 0.016 0.000 2.069 304 N HA -0.158 4.580 4.740 -0.003 0.000 0.191 304 N C 2.071 177.563 175.510 -0.030 0.000 1.031 304 N CA 0.666 53.721 53.050 0.008 0.000 0.852 304 N CB -0.079 38.413 38.487 0.008 0.000 1.018 304 N HN 0.048 nan 8.380 nan 0.000 0.423 305 R N 1.315 121.782 120.500 -0.055 0.000 2.080 305 R HA -0.066 4.272 4.340 -0.003 0.000 0.236 305 R C 2.155 178.363 176.300 -0.154 0.000 1.137 305 R CA 1.450 57.502 56.100 -0.079 0.000 0.943 305 R CB -0.064 30.193 30.300 -0.072 0.000 0.846 305 R HN 0.257 nan 8.270 nan 0.000 0.431 306 R N -0.271 120.051 120.500 -0.296 0.000 2.148 306 R HA -0.148 4.190 4.340 -0.003 0.000 0.227 306 R C 2.296 178.176 176.300 -0.700 0.000 1.103 306 R CA 1.241 56.965 56.100 -0.627 0.000 0.983 306 R CB -0.147 29.517 30.300 -1.061 0.000 0.874 306 R HN 0.173 nan 8.270 nan 0.000 0.451 307 Q N 1.166 120.753 119.800 -0.356 0.000 2.123 307 Q HA -0.177 4.161 4.340 -0.003 0.000 0.199 307 Q C 2.010 178.070 176.000 0.099 0.000 0.966 307 Q CA 1.656 57.486 55.803 0.046 0.000 0.845 307 Q CB -0.033 28.807 28.738 0.169 0.000 0.907 307 Q HN 0.352 nan 8.270 nan 0.000 0.439 308 Q N -0.031 119.784 119.800 0.024 0.000 2.079 308 Q HA -0.194 4.144 4.340 -0.003 0.000 0.200 308 Q C 1.652 177.685 176.000 0.055 0.000 0.974 308 Q CA 1.645 57.475 55.803 0.046 0.000 0.840 308 Q CB -0.093 28.654 28.738 0.014 0.000 0.898 308 Q HN 0.535 nan 8.270 nan 0.000 0.430 309 E N -0.322 119.887 120.200 0.015 0.000 2.204 309 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 309 E C 1.650 178.323 176.600 0.120 0.000 0.990 309 E CA 0.808 57.226 56.400 0.029 0.000 0.821 309 E CB -0.279 29.410 29.700 -0.019 0.000 0.750 309 E HN 0.584 nan 8.360 nan 0.000 0.477 310 W N 2.084 123.375 121.300 -0.016 0.000 2.443 310 W HA -0.126 4.532 4.660 -0.002 0.000 0.296 310 W C 1.100 177.730 176.519 0.185 0.000 1.202 310 W CA 1.014 58.424 57.345 0.108 0.000 1.312 310 W CB 0.068 29.588 29.460 0.101 0.000 1.120 310 W HN 0.021 nan 8.180 nan 0.000 0.536 311 D N 0.700 121.263 120.400 0.273 0.000 2.123 311 D HA -0.164 4.474 4.640 -0.003 0.000 0.196 311 D C 2.289 178.634 176.300 0.075 0.000 0.992 311 D CA 1.913 56.019 54.000 0.176 0.000 0.833 311 D CB -0.782 40.114 40.800 0.159 0.000 0.954 311 D HN 0.142 nan 8.370 nan 0.000 0.455 312 A N 0.590 123.438 122.820 0.047 0.000 1.940 312 A HA -0.148 4.171 4.320 -0.003 0.000 0.219 312 A C 2.192 179.744 177.584 -0.052 0.000 1.176 312 A CA 2.350 54.390 52.037 0.004 0.000 0.631 312 A CB -0.723 18.279 19.000 0.003 0.000 0.814 312 A HN 0.378 nan 8.150 nan 0.000 0.446 313 T N -4.327 110.159 114.554 -0.112 0.000 3.122 313 T HA 0.182 4.530 4.350 -0.003 0.000 0.250 313 T C 0.275 174.627 174.700 -0.580 0.000 1.067 313 T CA 0.105 62.032 62.100 -0.287 0.000 0.966 313 T CB -0.304 68.360 68.868 -0.340 0.000 1.002 313 T HN 0.529 nan 8.240 nan 0.000 0.542 314 H N 0.857 119.763 119.070 -0.273 0.000 2.429 314 H HA 0.240 4.794 4.556 -0.003 0.000 0.231 314 H C -2.355 172.931 175.328 -0.071 0.000 1.416 314 H CA -1.523 54.389 56.048 -0.227 0.000 1.443 314 H CB 1.655 31.177 29.762 -0.399 0.000 1.591 314 H HN 0.154 nan 8.280 nan 0.000 0.507 315 P HA -0.215 nan 4.420 nan 0.000 0.216 315 P C 1.777 179.114 177.300 0.062 0.000 1.154 315 P CA 0.946 64.066 63.100 0.033 0.000 0.865 315 P CB 0.529 32.234 31.700 0.008 0.000 0.789 316 V N 0.115 120.071 119.914 0.071 0.000 2.270 316 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 316 V C 2.517 178.677 176.094 0.111 0.000 1.043 316 V CA 1.933 64.281 62.300 0.081 0.000 1.014 316 V CB -1.186 30.686 31.823 0.082 0.000 0.645 316 V HN 0.166 nan 8.190 nan 0.000 0.447 317 E N 0.760 121.053 120.200 0.154 0.000 2.085 317 E HA -0.240 4.108 4.350 -0.003 0.000 0.194 317 E C 2.222 178.924 176.600 0.171 0.000 0.994 317 E CA 1.821 58.331 56.400 0.183 0.000 0.801 317 E CB -0.247 29.606 29.700 0.255 0.000 0.743 317 E HN 0.490 nan 8.360 nan 0.000 0.453 318 A N 1.428 124.346 122.820 0.164 0.000 1.851 318 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 318 A C 2.494 180.150 177.584 0.120 0.000 1.195 318 A CA 2.595 54.718 52.037 0.143 0.000 0.622 318 A CB -0.977 18.094 19.000 0.118 0.000 0.831 318 A HN 0.375 nan 8.150 nan 0.000 0.444 319 A N -1.118 121.764 122.820 0.104 0.000 2.019 319 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 319 A C 2.007 179.668 177.584 0.129 0.000 1.164 319 A CA 1.690 53.788 52.037 0.101 0.000 0.644 319 A CB -0.404 18.640 19.000 0.073 0.000 0.805 319 A HN 0.516 nan 8.150 nan 0.000 0.449 320 E N 0.661 120.936 120.200 0.125 0.000 2.031 320 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 320 E C 2.306 179.019 176.600 0.187 0.000 0.994 320 E CA 1.661 58.147 56.400 0.142 0.000 0.800 320 E CB -0.251 29.524 29.700 0.125 0.000 0.752 320 E HN 0.831 nan 8.360 nan 0.000 0.447 321 R N 0.288 120.878 120.500 0.150 0.000 2.193 321 R HA 0.054 4.393 4.340 -0.003 0.000 0.213 321 R C 1.922 178.289 176.300 0.110 0.000 1.055 321 R CA 0.982 57.157 56.100 0.125 0.000 0.995 321 R CB -0.436 29.928 30.300 0.106 0.000 0.893 321 R HN 0.006 nan 8.270 nan 0.000 0.459 322 N N 0.551 119.326 118.700 0.125 0.000 2.396 322 N HA -0.181 4.557 4.740 -0.003 0.000 0.180 322 N C 1.231 176.813 175.510 0.119 0.000 1.028 322 N CA 0.947 54.059 53.050 0.103 0.000 0.893 322 N CB -0.000 38.548 38.487 0.101 0.000 0.967 322 N HN 0.431 nan 8.380 nan 0.000 0.440 323 Y N 1.176 121.497 120.300 0.035 0.000 2.262 323 Y HA 0.041 4.589 4.550 -0.003 0.000 0.295 323 Y C 2.340 178.255 175.900 0.025 0.000 1.121 323 Y CA 1.121 59.238 58.100 0.028 0.000 1.144 323 Y CB -0.369 38.109 38.460 0.029 0.000 1.043 323 Y HN -0.105 nan 8.280 nan 0.000 0.528 324 E N 1.121 121.325 120.200 0.006 0.000 2.171 324 E HA -0.257 4.091 4.350 -0.003 0.000 0.197 324 E C 2.300 178.811 176.600 -0.149 0.000 0.997 324 E CA 1.622 57.960 56.400 -0.104 0.000 0.810 324 E CB -0.299 29.439 29.700 0.063 0.000 0.738 324 E HN 0.523 nan 8.360 nan 0.000 0.467 325 R N -0.666 119.784 120.500 -0.082 0.000 2.148 325 R HA 0.020 4.358 4.340 -0.003 0.000 0.223 325 R C 1.994 178.232 176.300 -0.103 0.000 1.088 325 R CA 1.123 57.184 56.100 -0.064 0.000 0.985 325 R CB -0.172 30.119 30.300 -0.015 0.000 0.880 325 R HN 0.205 nan 8.270 nan 0.000 0.451 326 A N 1.190 123.915 122.820 -0.159 0.000 1.898 326 A HA -0.092 4.226 4.320 -0.003 0.000 0.214 326 A C 2.168 179.619 177.584 -0.221 0.000 1.183 326 A CA 0.954 52.896 52.037 -0.159 0.000 0.622 326 A CB -0.525 18.392 19.000 -0.138 0.000 0.824 326 A HN 0.370 nan 8.150 nan 0.000 0.444 327 R N -0.115 120.148 120.500 -0.396 0.000 2.105 327 R HA -0.158 4.180 4.340 -0.003 0.000 0.239 327 R C 2.159 178.356 176.300 -0.172 0.000 1.135 327 R CA 1.574 57.471 56.100 -0.338 0.000 0.967 327 R CB -0.359 29.669 30.300 -0.453 0.000 0.861 327 R HN 0.447 nan 8.270 nan 0.000 0.442 328 A N 1.131 123.865 122.820 -0.144 0.000 1.840 328 A HA -0.127 4.191 4.320 -0.003 0.000 0.214 328 A C 1.895 179.439 177.584 -0.066 0.000 1.198 328 A CA 1.341 53.327 52.037 -0.085 0.000 0.608 328 A CB -0.513 18.447 19.000 -0.067 0.000 0.839 328 A HN 0.469 nan 8.150 nan 0.000 0.443 329 E N -0.274 119.887 120.200 -0.064 0.000 2.171 329 E HA -0.198 4.150 4.350 -0.003 0.000 0.197 329 E C 1.921 178.495 176.600 -0.043 0.000 0.997 329 E CA 1.005 57.378 56.400 -0.045 0.000 0.810 329 E CB -0.254 29.423 29.700 -0.039 0.000 0.738 329 E HN 0.505 nan 8.360 nan 0.000 0.467 330 L N 1.549 122.738 121.223 -0.055 0.000 1.988 330 L HA -0.174 4.164 4.340 -0.003 0.000 0.207 330 L C 1.576 178.424 176.870 -0.036 0.000 1.071 330 L CA 1.895 56.709 54.840 -0.044 0.000 0.744 330 L CB -0.912 41.114 42.059 -0.054 0.000 0.893 330 L HN 0.133 nan 8.230 nan 0.000 0.433 331 N N -0.574 118.101 118.700 -0.042 0.000 2.192 331 N HA -0.253 4.485 4.740 -0.003 0.000 0.188 331 N C 1.640 177.135 175.510 -0.026 0.000 1.013 331 N CA 1.260 54.291 53.050 -0.032 0.000 0.863 331 N CB -0.025 38.441 38.487 -0.035 0.000 0.990 331 N HN 0.561 nan 8.380 nan 0.000 0.430 332 Q N 0.237 120.020 119.800 -0.028 0.000 2.230 332 Q HA 0.037 4.375 4.340 -0.003 0.000 0.202 332 Q C 2.089 178.078 176.000 -0.018 0.000 0.963 332 Q CA 0.988 56.778 55.803 -0.022 0.000 0.866 332 Q CB 0.056 28.781 28.738 -0.023 0.000 0.931 332 Q HN 0.403 nan 8.270 nan 0.000 0.452 333 A N 1.272 124.081 122.820 -0.019 0.000 2.014 333 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 333 A C 1.575 179.152 177.584 -0.013 0.000 1.163 333 A CA 1.097 53.125 52.037 -0.015 0.000 0.652 333 A CB -0.406 18.585 19.000 -0.015 0.000 0.808 333 A HN 0.360 nan 8.150 nan 0.000 0.449 334 N N -0.757 117.935 118.700 -0.014 0.000 2.216 334 N HA -0.154 4.584 4.740 -0.003 0.000 0.183 334 N C 1.764 177.268 175.510 -0.010 0.000 1.017 334 N CA 1.120 54.163 53.050 -0.011 0.000 0.861 334 N CB -0.070 38.411 38.487 -0.011 0.000 0.986 334 N HN 0.470 nan 8.380 nan 0.000 0.428 335 E N 1.528 121.721 120.200 -0.012 0.000 2.204 335 E HA -0.158 4.191 4.350 -0.003 0.000 0.194 335 E C 1.370 177.964 176.600 -0.010 0.000 0.989 335 E CA 1.015 57.409 56.400 -0.010 0.000 0.824 335 E CB -0.141 29.552 29.700 -0.012 0.000 0.756 335 E HN 0.183 nan 8.360 nan 0.000 0.477 336 D N -0.785 119.608 120.400 -0.011 0.000 2.117 336 D HA -0.094 4.544 4.640 -0.003 0.000 0.198 336 D C 1.823 178.118 176.300 -0.009 0.000 0.982 336 D CA 0.942 54.936 54.000 -0.010 0.000 0.828 336 D CB 0.261 41.055 40.800 -0.011 0.000 0.967 336 D HN 0.136 nan 8.370 nan 0.000 0.464 337 V N 1.410 121.319 119.914 -0.009 0.000 2.270 337 V HA -0.210 3.908 4.120 -0.003 0.000 0.245 337 V C 2.687 178.776 176.094 -0.008 0.000 1.043 337 V CA 1.792 64.086 62.300 -0.009 0.000 1.014 337 V CB -0.810 31.008 31.823 -0.008 0.000 0.645 337 V HN 0.212 nan 8.190 nan 0.000 0.447 338 A N -0.253 122.562 122.820 -0.008 0.000 1.978 338 A HA -0.253 4.065 4.320 -0.003 0.000 0.220 338 A C 2.344 179.924 177.584 -0.007 0.000 1.170 338 A CA 1.957 53.990 52.037 -0.007 0.000 0.636 338 A CB -0.497 18.500 19.000 -0.006 0.000 0.810 338 A HN 0.534 nan 8.150 nan 0.000 0.448 339 R N -0.547 119.949 120.500 -0.007 0.000 2.090 339 R HA -0.012 4.326 4.340 -0.003 0.000 0.228 339 R C 1.687 177.983 176.300 -0.008 0.000 1.110 339 R CA 1.173 57.269 56.100 -0.007 0.000 0.973 339 R CB -0.230 30.066 30.300 -0.007 0.000 0.869 339 R HN 0.524 nan 8.270 nan 0.000 0.440 340 N N 0.756 119.450 118.700 -0.009 0.000 2.396 340 N HA -0.116 4.623 4.740 -0.003 0.000 0.180 340 N C 1.482 176.985 175.510 -0.011 0.000 1.028 340 N CA 0.929 53.972 53.050 -0.011 0.000 0.893 340 N CB 0.169 38.649 38.487 -0.012 0.000 0.967 340 N HN 0.406 nan 8.380 nan 0.000 0.440 341 Q N 0.657 120.451 119.800 -0.010 0.000 2.172 341 Q HA -0.063 4.275 4.340 -0.003 0.000 0.200 341 Q C 1.361 177.357 176.000 -0.007 0.000 0.964 341 Q CA 0.880 56.677 55.803 -0.009 0.000 0.855 341 Q CB 0.058 28.791 28.738 -0.008 0.000 0.918 341 Q HN 0.454 nan 8.270 nan 0.000 0.444 342 E N 0.768 120.965 120.200 -0.006 0.000 2.072 342 E HA -0.184 4.164 4.350 -0.003 0.000 0.190 342 E C 1.980 178.578 176.600 -0.003 0.000 0.982 342 E CA 0.896 57.294 56.400 -0.003 0.000 0.803 342 E CB -0.045 29.654 29.700 -0.003 0.000 0.755 342 E HN 0.166 nan 8.360 nan 0.000 0.453 343 R N 1.419 121.915 120.500 -0.006 0.000 2.081 343 R HA -0.196 4.142 4.340 -0.003 0.000 0.235 343 R C 2.323 178.618 176.300 -0.008 0.000 1.131 343 R CA 1.813 57.909 56.100 -0.006 0.000 0.960 343 R CB -0.134 30.160 30.300 -0.009 0.000 0.856 343 R HN 0.144 nan 8.270 nan 0.000 0.436 344 Q N -0.134 119.659 119.800 -0.013 0.000 2.016 344 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 344 Q C 2.020 178.012 176.000 -0.013 0.000 0.978 344 Q CA 1.666 57.457 55.803 -0.020 0.000 0.833 344 Q CB -0.247 28.476 28.738 -0.025 0.000 0.895 344 Q HN 0.487 nan 8.270 nan 0.000 0.427 345 A N 1.311 124.127 122.820 -0.007 0.000 1.978 345 A HA -0.193 4.125 4.320 -0.003 0.000 0.220 345 A C 2.105 179.695 177.584 0.010 0.000 1.170 345 A CA 1.583 53.621 52.037 0.001 0.000 0.636 345 A CB -0.492 18.509 19.000 0.002 0.000 0.810 345 A HN 0.228 nan 8.150 nan 0.000 0.448 346 K N -0.290 120.116 120.400 0.009 0.000 2.116 346 K HA 0.057 4.375 4.320 -0.003 0.000 0.203 346 K C 2.148 178.763 176.600 0.025 0.000 1.052 346 K CA 1.130 57.427 56.287 0.016 0.000 0.952 346 K CB -0.349 32.158 32.500 0.011 0.000 0.729 346 K HN 0.370 nan 8.250 nan 0.000 0.446 347 A N 0.784 123.615 122.820 0.017 0.000 1.969 347 A HA -0.084 4.235 4.320 -0.003 0.000 0.218 347 A C 2.303 179.922 177.584 0.058 0.000 1.169 347 A CA 1.281 53.334 52.037 0.026 0.000 0.635 347 A CB -0.438 18.561 19.000 -0.001 0.000 0.810 347 A HN 0.113 nan 8.150 nan 0.000 0.445 348 V N 0.079 120.015 119.914 0.036 0.000 2.307 348 V HA -0.304 3.814 4.120 -0.003 0.000 0.245 348 V C 2.744 178.911 176.094 0.122 0.000 1.045 348 V CA 2.264 64.598 62.300 0.058 0.000 1.024 348 V CB -0.737 31.094 31.823 0.014 0.000 0.651 348 V HN 0.814 nan 8.190 nan 0.000 0.449 349 Q N -0.161 119.687 119.800 0.080 0.000 2.096 349 Q HA -0.201 4.137 4.340 -0.003 0.000 0.204 349 Q C 2.209 178.264 176.000 0.093 0.000 0.982 349 Q CA 2.378 58.227 55.803 0.077 0.000 0.850 349 Q CB -0.137 28.630 28.738 0.048 0.000 0.901 349 Q HN 0.492 nan 8.270 nan 0.000 0.422 350 V N 0.468 120.436 119.914 0.090 0.000 2.427 350 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 350 V C 2.020 178.185 176.094 0.120 0.000 1.051 350 V CA 1.895 64.244 62.300 0.082 0.000 1.048 350 V CB -0.857 31.002 31.823 0.059 0.000 0.666 350 V HN 0.475 nan 8.190 nan 0.000 0.456 351 Y N 2.082 122.398 120.300 0.028 0.000 2.070 351 Y HA -0.270 4.278 4.550 -0.003 0.000 0.280 351 Y C 2.569 178.557 175.900 0.145 0.000 1.148 351 Y CA 2.257 60.389 58.100 0.054 0.000 1.125 351 Y CB -0.339 38.135 38.460 0.024 0.000 0.975 351 Y HN 0.303 nan 8.280 nan 0.000 0.492 352 N N -0.342 118.509 118.700 0.252 0.000 2.104 352 N HA -0.210 4.528 4.740 -0.003 0.000 0.190 352 N C 2.179 177.719 175.510 0.051 0.000 1.024 352 N CA 1.488 54.623 53.050 0.142 0.000 0.853 352 N CB -0.931 37.649 38.487 0.155 0.000 1.008 352 N HN 0.404 nan 8.380 nan 0.000 0.424 353 S N 0.893 116.628 115.700 0.058 0.000 2.359 353 S HA -0.073 4.395 4.470 -0.003 0.000 0.224 353 S C 1.838 176.450 174.600 0.021 0.000 1.035 353 S CA 0.874 59.093 58.200 0.033 0.000 1.018 353 S CB 0.065 63.288 63.200 0.038 0.000 0.876 353 S HN 0.170 nan 8.310 nan 0.000 0.448 354 R N 1.202 121.725 120.500 0.039 0.000 2.148 354 R HA 0.052 4.390 4.340 -0.003 0.000 0.227 354 R C 2.374 178.705 176.300 0.053 0.000 1.103 354 R CA 0.996 57.135 56.100 0.065 0.000 0.983 354 R CB -0.675 29.687 30.300 0.102 0.000 0.874 354 R HN 0.569 nan 8.270 nan 0.000 0.451 355 K N 0.468 120.861 120.400 -0.011 0.000 2.057 355 K HA -0.030 4.288 4.320 -0.003 0.000 0.206 355 K C 1.947 178.420 176.600 -0.212 0.000 1.050 355 K CA 1.394 57.519 56.287 -0.270 0.000 0.935 355 K CB 0.124 32.451 32.500 -0.288 0.000 0.715 355 K HN -0.055 nan 8.250 nan 0.000 0.439 356 S N 1.084 116.723 115.700 -0.102 0.000 2.368 356 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 356 S C 1.656 176.213 174.600 -0.072 0.000 1.030 356 S CA 1.368 59.523 58.200 -0.075 0.000 0.999 356 S CB -0.160 63.019 63.200 -0.035 0.000 0.844 356 S HN 0.383 nan 8.310 nan 0.000 0.459 357 E N 0.398 120.565 120.200 -0.056 0.000 2.110 357 E HA -0.111 4.237 4.350 -0.003 0.000 0.193 357 E C 1.979 178.540 176.600 -0.065 0.000 0.988 357 E CA 0.698 57.071 56.400 -0.044 0.000 0.804 357 E CB -0.115 29.574 29.700 -0.019 0.000 0.745 357 E HN 0.257 nan 8.360 nan 0.000 0.458 358 L N 1.115 122.273 121.223 -0.109 0.000 2.044 358 L HA -0.148 4.190 4.340 -0.003 0.000 0.205 358 L C 1.409 178.193 176.870 -0.143 0.000 1.075 358 L CA 1.835 56.590 54.840 -0.141 0.000 0.747 358 L CB -0.333 41.569 42.059 -0.263 0.000 0.903 358 L HN -0.010 nan 8.230 nan 0.000 0.435 359 D N 0.201 120.502 120.400 -0.166 0.000 2.116 359 D HA -0.226 4.412 4.640 -0.003 0.000 0.193 359 D C 2.175 178.425 176.300 -0.083 0.000 0.998 359 D CA 1.798 55.721 54.000 -0.129 0.000 0.836 359 D CB -0.337 40.390 40.800 -0.121 0.000 0.951 359 D HN 0.506 nan 8.370 nan 0.000 0.449 360 A N 1.012 123.791 122.820 -0.068 0.000 1.877 360 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 360 A C 2.342 179.900 177.584 -0.043 0.000 1.186 360 A CA 2.419 54.428 52.037 -0.047 0.000 0.620 360 A CB -0.838 18.140 19.000 -0.037 0.000 0.822 360 A HN 0.242 nan 8.150 nan 0.000 0.443 361 A N 0.173 122.965 122.820 -0.047 0.000 1.940 361 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 361 A C 1.923 179.482 177.584 -0.040 0.000 1.176 361 A CA 1.910 53.923 52.037 -0.039 0.000 0.631 361 A CB -0.646 18.331 19.000 -0.038 0.000 0.814 361 A HN 0.546 nan 8.150 nan 0.000 0.446 362 N N -0.117 118.552 118.700 -0.052 0.000 2.188 362 N HA -0.095 4.644 4.740 -0.003 0.000 0.184 362 N C 1.619 177.107 175.510 -0.037 0.000 1.018 362 N CA 1.249 54.270 53.050 -0.048 0.000 0.858 362 N CB -0.282 38.167 38.487 -0.064 0.000 0.989 362 N HN 0.557 nan 8.380 nan 0.000 0.426 363 K N 0.157 120.535 120.400 -0.036 0.000 2.032 363 K HA -0.059 4.259 4.320 -0.003 0.000 0.209 363 K C 1.923 178.512 176.600 -0.019 0.000 1.048 363 K CA 1.477 57.748 56.287 -0.026 0.000 0.927 363 K CB -0.292 32.192 32.500 -0.025 0.000 0.712 363 K HN 0.161 nan 8.250 nan 0.000 0.441 364 T N 2.273 116.814 114.554 -0.020 0.000 2.652 364 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 364 T C 1.769 176.460 174.700 -0.015 0.000 1.039 364 T CA 1.350 63.441 62.100 -0.016 0.000 1.153 364 T CB -0.319 68.538 68.868 -0.018 0.000 0.863 364 T HN 0.108 nan 8.240 nan 0.000 0.428 365 L N 1.504 122.715 121.223 -0.020 0.000 2.042 365 L HA 0.008 4.346 4.340 -0.003 0.000 0.210 365 L C 2.567 179.429 176.870 -0.013 0.000 1.076 365 L CA 1.991 56.820 54.840 -0.019 0.000 0.749 365 L CB -1.094 40.952 42.059 -0.022 0.000 0.893 365 L HN 0.234 nan 8.230 nan 0.000 0.432 366 A N -0.932 121.881 122.820 -0.013 0.000 1.933 366 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 366 A C 1.981 179.566 177.584 0.001 0.000 1.175 366 A CA 1.785 53.818 52.037 -0.007 0.000 0.628 366 A CB -0.775 18.219 19.000 -0.011 0.000 0.814 366 A HN 0.542 nan 8.150 nan 0.000 0.444 367 D N -0.021 120.380 120.400 0.001 0.000 2.178 367 D HA 0.012 4.650 4.640 -0.003 0.000 0.202 367 D C 2.125 178.437 176.300 0.021 0.000 0.974 367 D CA 1.353 55.359 54.000 0.011 0.000 0.841 367 D CB -0.282 40.523 40.800 0.009 0.000 0.953 367 D HN 0.439 nan 8.370 nan 0.000 0.478 368 A N 0.437 123.263 122.820 0.010 0.000 1.930 368 A HA -0.023 4.295 4.320 -0.003 0.000 0.215 368 A C 2.310 179.902 177.584 0.015 0.000 1.176 368 A CA 0.437 52.480 52.037 0.009 0.000 0.632 368 A CB -0.449 18.543 19.000 -0.013 0.000 0.819 368 A HN 0.137 nan 8.150 nan 0.000 0.445 369 I N -0.171 120.404 120.570 0.009 0.000 2.202 369 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 369 I C 2.935 179.074 176.117 0.038 0.000 1.091 369 I CA 1.074 62.383 61.300 0.015 0.000 1.368 369 I CB -0.287 37.718 38.000 0.009 0.000 1.058 369 I HN 0.346 nan 8.210 nan 0.000 0.410 370 A N 0.070 122.910 122.820 0.033 0.000 1.972 370 A HA -0.256 4.063 4.320 -0.003 0.000 0.219 370 A C 2.278 179.899 177.584 0.061 0.000 1.169 370 A CA 1.794 53.852 52.037 0.036 0.000 0.635 370 A CB -0.585 18.427 19.000 0.020 0.000 0.810 370 A HN 0.509 nan 8.150 nan 0.000 0.446 371 E N 0.244 120.497 120.200 0.088 0.000 2.150 371 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 371 E C 1.922 178.694 176.600 0.287 0.000 0.985 371 E CA 1.250 57.755 56.400 0.174 0.000 0.814 371 E CB -0.290 29.519 29.700 0.182 0.000 0.752 371 E HN 0.810 nan 8.360 nan 0.000 0.466 372 I N -1.164 119.522 120.570 0.193 0.000 2.439 372 I HA -0.161 4.007 4.170 -0.003 0.000 0.251 372 I C 2.398 178.719 176.117 0.340 0.000 1.139 372 I CA 1.185 62.633 61.300 0.246 0.000 1.438 372 I CB -0.261 37.771 38.000 0.053 0.000 1.085 372 I HN -0.053 nan 8.210 nan 0.000 0.427 373 K N 1.231 121.745 120.400 0.190 0.000 2.057 373 K HA -0.281 4.037 4.320 -0.003 0.000 0.207 373 K C 2.364 179.007 176.600 0.072 0.000 1.049 373 K CA 2.008 58.372 56.287 0.128 0.000 0.931 373 K CB -0.268 32.270 32.500 0.063 0.000 0.714 373 K HN 0.557 nan 8.250 nan 0.000 0.440 374 Q N -0.687 119.114 119.800 0.001 0.000 2.291 374 Q HA -0.136 4.202 4.340 -0.003 0.000 0.206 374 Q C 0.441 176.214 176.000 -0.378 0.000 0.976 374 Q CA 1.339 56.998 55.803 -0.241 0.000 0.875 374 Q CB 0.107 28.599 28.738 -0.409 0.000 0.927 374 Q HN 0.361 nan 8.270 nan 0.000 0.450 375 F N 0.268 120.352 119.950 0.223 0.000 2.683 375 F HA 0.164 4.689 4.527 -0.003 0.000 0.306 375 F C 1.408 177.346 175.800 0.230 0.000 1.102 375 F CA -0.402 57.803 58.000 0.342 0.000 1.244 375 F CB 0.201 39.467 39.000 0.443 0.000 1.029 375 F HN 0.162 nan 8.300 nan 0.000 0.545 376 N N 2.377 121.201 118.700 0.207 0.000 2.364 376 N HA -0.234 4.504 4.740 -0.003 0.000 0.183 376 N C 1.685 177.044 175.510 -0.253 0.000 1.022 376 N CA 1.144 54.152 53.050 -0.069 0.000 0.883 376 N CB -0.483 38.028 38.487 0.039 0.000 0.965 376 N HN 0.443 nan 8.380 nan 0.000 0.438 377 R N -0.426 119.929 120.500 -0.241 0.000 2.200 377 R HA -0.071 4.267 4.340 -0.003 0.000 0.234 377 R C 0.858 176.863 176.300 -0.491 0.000 1.127 377 R CA 1.223 57.082 56.100 -0.401 0.000 0.989 377 R CB -0.785 29.177 30.300 -0.564 0.000 0.869 377 R HN 0.240 nan 8.270 nan 0.000 0.459 378 F N 0.612 120.472 119.950 -0.150 0.000 2.695 378 F HA 0.402 4.927 4.527 -0.003 0.000 0.303 378 F C 2.357 177.926 175.800 -0.386 0.000 1.091 378 F CA -0.006 57.915 58.000 -0.132 0.000 1.300 378 F CB 0.288 39.306 39.000 0.031 0.000 1.071 378 F HN 0.047 nan 8.300 nan 0.000 0.578 379 A N -0.389 121.952 122.820 -0.797 0.000 2.093 379 A HA -0.216 4.102 4.320 -0.003 0.000 0.222 379 A C 1.410 178.407 177.584 -0.978 0.000 1.162 379 A CA 1.750 52.819 52.037 -1.613 0.000 0.655 379 A CB -0.740 17.304 19.000 -1.594 0.000 0.805 379 A HN 0.479 nan 8.150 nan 0.000 0.461 380 H N -2.326 116.616 119.070 -0.212 0.000 2.662 380 H HA 0.172 4.726 4.556 -0.003 0.000 0.268 380 H C -0.838 174.482 175.328 -0.013 0.000 1.152 380 H CA -0.001 56.000 56.048 -0.078 0.000 1.072 380 H CB 0.439 30.151 29.762 -0.084 0.000 1.660 380 H HN 0.446 nan 8.280 nan 0.000 0.584 381 D N 1.251 121.725 120.400 0.124 0.000 2.517 381 D HA 0.205 4.843 4.640 -0.003 0.000 0.301 381 D C -1.847 174.446 176.300 -0.012 0.000 1.202 381 D CA -2.316 51.743 54.000 0.098 0.000 0.910 381 D CB 1.150 42.052 40.800 0.171 0.000 1.021 381 D HN -0.016 nan 8.370 nan 0.000 0.499 382 P HA -0.155 nan 4.420 nan 0.000 0.218 382 P C 1.477 178.602 177.300 -0.291 0.000 1.146 382 P CA 1.047 63.815 63.100 -0.552 0.000 0.820 382 P CB 0.139 31.660 31.700 -0.299 0.000 0.778 383 M N -1.951 117.581 119.600 -0.114 0.000 2.506 383 M HA 0.102 4.580 4.480 -0.003 0.000 0.260 383 M C 0.941 177.234 176.300 -0.012 0.000 1.104 383 M CA 0.219 55.489 55.300 -0.050 0.000 1.112 383 M CB -0.753 31.835 32.600 -0.020 0.000 1.401 383 M HN -0.184 nan 8.290 nan 0.000 0.473 384 A N 0.018 122.855 122.820 0.028 0.000 2.354 384 A HA 0.520 4.838 4.320 -0.003 0.000 0.269 384 A C 1.445 179.003 177.584 -0.043 0.000 1.109 384 A CA 0.127 52.191 52.037 0.046 0.000 0.800 384 A CB 0.194 19.314 19.000 0.200 0.000 1.045 384 A HN 0.494 nan 8.150 nan 0.000 0.489 385 G N 1.688 110.427 108.800 -0.102 0.000 2.448 385 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.219 385 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.219 385 G C 1.225 175.937 174.900 -0.314 0.000 1.127 385 G CA 1.114 46.127 45.100 -0.145 0.000 0.766 385 G HN 1.128 nan 8.290 nan 0.000 0.552 386 G N -0.567 107.806 108.800 -0.713 0.000 2.559 386 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.216 386 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.216 386 G C 1.367 175.818 174.900 -0.747 0.000 1.126 386 G CA 0.961 45.210 45.100 -1.418 0.000 0.778 386 G HN 0.615 nan 8.290 nan 0.000 0.543 387 H N 0.030 118.887 119.070 -0.356 0.000 2.462 387 H HA 0.069 4.624 4.556 -0.003 0.000 0.292 387 H C 2.584 177.948 175.328 0.060 0.000 1.049 387 H CA 1.277 57.344 56.048 0.032 0.000 1.334 387 H CB 0.168 29.970 29.762 0.065 0.000 1.404 387 H HN 0.251 nan 8.280 nan 0.000 0.544 388 R N -0.028 120.483 120.500 0.017 0.000 2.066 388 R HA -0.090 4.248 4.340 -0.003 0.000 0.232 388 R C 2.003 178.196 176.300 -0.177 0.000 1.131 388 R CA 1.783 57.857 56.100 -0.043 0.000 0.955 388 R CB -0.324 29.935 30.300 -0.068 0.000 0.851 388 R HN 0.310 nan 8.270 nan 0.000 0.432 389 M N -1.037 118.372 119.600 -0.318 0.000 2.108 389 M HA -0.191 4.287 4.480 -0.003 0.000 0.261 389 M C 2.002 177.997 176.300 -0.508 0.000 1.066 389 M CA 1.417 56.353 55.300 -0.606 0.000 1.107 389 M CB -1.336 30.570 32.600 -1.157 0.000 1.356 389 M HN 0.336 nan 8.290 nan 0.000 0.406 390 W N 1.937 122.986 121.300 -0.418 0.000 2.354 390 W HA -0.203 4.455 4.660 -0.003 0.000 0.315 390 W C 2.418 178.814 176.519 -0.205 0.000 1.206 390 W CA 1.733 58.968 57.345 -0.182 0.000 1.290 390 W CB -0.593 28.808 29.460 -0.099 0.000 1.152 390 W HN 0.310 nan 8.180 nan 0.000 0.489 391 Q N -0.611 118.980 119.800 -0.348 0.000 2.124 391 Q HA -0.258 4.080 4.340 -0.003 0.000 0.202 391 Q C 2.163 177.949 176.000 -0.358 0.000 0.977 391 Q CA 1.836 57.343 55.803 -0.493 0.000 0.850 391 Q CB -0.584 28.014 28.738 -0.234 0.000 0.901 391 Q HN 0.307 nan 8.270 nan 0.000 0.429 392 M N 0.705 120.147 119.600 -0.264 0.000 2.159 392 M HA -0.082 4.396 4.480 -0.003 0.000 0.263 392 M C 1.937 178.110 176.300 -0.212 0.000 1.063 392 M CA 1.689 56.863 55.300 -0.209 0.000 1.110 392 M CB -0.405 32.079 32.600 -0.192 0.000 1.374 392 M HN 0.139 nan 8.290 nan 0.000 0.411 393 A N -0.463 122.210 122.820 -0.245 0.000 1.933 393 A HA 0.036 4.354 4.320 -0.003 0.000 0.218 393 A C 2.359 179.816 177.584 -0.211 0.000 1.175 393 A CA 1.722 53.656 52.037 -0.172 0.000 0.628 393 A CB -1.784 17.166 19.000 -0.083 0.000 0.814 393 A HN 0.608 nan 8.150 nan 0.000 0.444 394 G N -0.368 108.222 108.800 -0.351 0.000 2.418 394 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.217 394 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.217 394 G C 1.575 176.351 174.900 -0.207 0.000 1.158 394 G CA 0.930 45.833 45.100 -0.329 0.000 0.771 394 G HN 0.418 nan 8.290 nan 0.000 0.545 395 L N 0.010 121.118 121.223 -0.191 0.000 2.012 395 L HA -0.078 4.260 4.340 -0.003 0.000 0.210 395 L C 2.972 179.782 176.870 -0.100 0.000 1.073 395 L CA 1.782 56.544 54.840 -0.130 0.000 0.748 395 L CB -0.301 41.687 42.059 -0.119 0.000 0.891 395 L HN 0.237 nan 8.230 nan 0.000 0.431 396 K N -0.495 119.846 120.400 -0.099 0.000 2.147 396 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 396 K C 2.040 178.603 176.600 -0.062 0.000 1.049 396 K CA 1.267 57.512 56.287 -0.070 0.000 0.936 396 K CB -0.173 32.291 32.500 -0.061 0.000 0.722 396 K HN 0.397 nan 8.250 nan 0.000 0.446 397 A N 1.104 123.878 122.820 -0.076 0.000 1.873 397 A HA -0.210 4.108 4.320 -0.003 0.000 0.215 397 A C 2.180 179.730 177.584 -0.057 0.000 1.186 397 A CA 1.397 53.397 52.037 -0.062 0.000 0.616 397 A CB -0.438 18.518 19.000 -0.073 0.000 0.823 397 A HN 0.183 nan 8.150 nan 0.000 0.442 398 Q N 0.167 119.926 119.800 -0.069 0.000 2.050 398 Q HA -0.129 4.209 4.340 -0.003 0.000 0.202 398 Q C 2.146 178.120 176.000 -0.044 0.000 0.980 398 Q CA 1.989 57.759 55.803 -0.055 0.000 0.840 398 Q CB -0.367 28.334 28.738 -0.063 0.000 0.898 398 Q HN 0.651 nan 8.270 nan 0.000 0.424 399 R N -0.628 119.844 120.500 -0.046 0.000 2.091 399 R HA -0.088 4.250 4.340 -0.003 0.000 0.238 399 R C 2.182 178.464 176.300 -0.031 0.000 1.136 399 R CA 1.306 57.384 56.100 -0.036 0.000 0.959 399 R CB -0.493 29.785 30.300 -0.038 0.000 0.856 399 R HN 0.341 nan 8.270 nan 0.000 0.437 400 A N 0.383 123.184 122.820 -0.032 0.000 2.014 400 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 400 A C 2.030 179.599 177.584 -0.025 0.000 1.163 400 A CA 1.117 53.138 52.037 -0.027 0.000 0.652 400 A CB -0.222 18.762 19.000 -0.026 0.000 0.808 400 A HN 0.214 nan 8.150 nan 0.000 0.449 401 Q N 0.274 120.058 119.800 -0.026 0.000 2.049 401 Q HA -0.118 4.220 4.340 -0.003 0.000 0.198 401 Q C 2.101 178.090 176.000 -0.018 0.000 0.971 401 Q CA 2.651 58.441 55.803 -0.022 0.000 0.833 401 Q CB -0.760 27.964 28.738 -0.023 0.000 0.896 401 Q HN 0.687 nan 8.270 nan 0.000 0.434 402 T N -1.336 113.207 114.554 -0.019 0.000 2.759 402 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 402 T C 1.525 176.217 174.700 -0.012 0.000 1.042 402 T CA 1.512 63.603 62.100 -0.015 0.000 1.140 402 T CB -0.590 68.268 68.868 -0.017 0.000 0.864 402 T HN 0.360 nan 8.240 nan 0.000 0.455 403 D N 0.949 121.340 120.400 -0.015 0.000 2.117 403 D HA -0.050 4.588 4.640 -0.003 0.000 0.198 403 D C 2.157 178.450 176.300 -0.012 0.000 0.982 403 D CA 0.594 54.586 54.000 -0.013 0.000 0.828 403 D CB -0.439 40.351 40.800 -0.016 0.000 0.967 403 D HN 0.275 nan 8.370 nan 0.000 0.464 404 V N 0.796 120.700 119.914 -0.015 0.000 2.343 404 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 404 V C 2.017 178.107 176.094 -0.006 0.000 1.051 404 V CA 2.037 64.327 62.300 -0.016 0.000 1.036 404 V CB -0.716 31.094 31.823 -0.021 0.000 0.654 404 V HN 0.318 nan 8.190 nan 0.000 0.451 405 N N 0.349 119.047 118.700 -0.003 0.000 2.149 405 N HA -0.211 4.527 4.740 -0.003 0.000 0.188 405 N C 1.603 177.120 175.510 0.011 0.000 1.019 405 N CA 1.609 54.662 53.050 0.005 0.000 0.857 405 N CB -0.237 38.251 38.487 0.002 0.000 0.997 405 N HN 0.534 nan 8.380 nan 0.000 0.426 406 N N 0.634 119.338 118.700 0.007 0.000 2.216 406 N HA -0.054 4.684 4.740 -0.003 0.000 0.183 406 N C 1.480 177.002 175.510 0.019 0.000 1.017 406 N CA 0.850 53.906 53.050 0.011 0.000 0.861 406 N CB 0.114 38.604 38.487 0.005 0.000 0.986 406 N HN 0.040 nan 8.380 nan 0.000 0.428 407 K N 0.396 120.805 120.400 0.015 0.000 2.097 407 K HA -0.083 4.235 4.320 -0.003 0.000 0.205 407 K C 1.950 178.586 176.600 0.060 0.000 1.050 407 K CA 0.853 57.154 56.287 0.024 0.000 0.938 407 K CB -0.175 32.322 32.500 -0.004 0.000 0.718 407 K HN 0.066 nan 8.250 nan 0.000 0.442 408 Q N 0.189 120.020 119.800 0.052 0.000 2.050 408 Q HA -0.045 4.293 4.340 -0.003 0.000 0.202 408 Q C 1.855 177.925 176.000 0.115 0.000 0.980 408 Q CA 2.066 57.927 55.803 0.096 0.000 0.840 408 Q CB -0.484 28.289 28.738 0.058 0.000 0.898 408 Q HN 0.285 nan 8.270 nan 0.000 0.424 409 A N 0.194 123.053 122.820 0.064 0.000 1.908 409 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 409 A C 2.259 179.866 177.584 0.040 0.000 1.181 409 A CA 2.097 54.161 52.037 0.044 0.000 0.627 409 A CB -1.161 17.855 19.000 0.026 0.000 0.818 409 A HN 0.524 nan 8.150 nan 0.000 0.445 410 A N -1.470 121.381 122.820 0.052 0.000 1.897 410 A HA 0.058 4.376 4.320 -0.003 0.000 0.215 410 A C 2.029 179.640 177.584 0.045 0.000 1.181 410 A CA 1.448 53.509 52.037 0.040 0.000 0.620 410 A CB -0.644 18.381 19.000 0.043 0.000 0.821 410 A HN 0.719 nan 8.150 nan 0.000 0.443 411 F N 1.326 121.247 119.950 -0.048 0.000 2.186 411 F HA -0.129 4.396 4.527 -0.003 0.000 0.299 411 F C 1.605 177.381 175.800 -0.039 0.000 1.090 411 F CA 1.791 59.741 58.000 -0.084 0.000 1.307 411 F CB -0.152 38.776 39.000 -0.120 0.000 1.019 411 F HN 0.211 nan 8.300 nan 0.000 0.489 412 D N 0.744 121.084 120.400 -0.100 0.000 2.097 412 D HA -0.157 4.481 4.640 -0.003 0.000 0.195 412 D C 2.465 178.665 176.300 -0.167 0.000 0.989 412 D CA 1.637 55.547 54.000 -0.149 0.000 0.827 412 D CB -0.831 39.970 40.800 0.001 0.000 0.966 412 D HN 0.366 nan 8.370 nan 0.000 0.456 413 A N 1.060 123.823 122.820 -0.094 0.000 1.940 413 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 413 A C 2.304 179.834 177.584 -0.091 0.000 1.176 413 A CA 2.473 54.469 52.037 -0.069 0.000 0.631 413 A CB -0.751 18.228 19.000 -0.034 0.000 0.814 413 A HN 0.251 nan 8.150 nan 0.000 0.446 414 A N -0.354 122.385 122.820 -0.136 0.000 1.930 414 A HA 0.201 4.519 4.320 -0.003 0.000 0.217 414 A C 2.482 180.031 177.584 -0.059 0.000 1.175 414 A CA 1.950 53.932 52.037 -0.091 0.000 0.627 414 A CB -0.912 18.026 19.000 -0.104 0.000 0.815 414 A HN 1.041 nan 8.150 nan 0.000 0.443 415 A N -0.004 122.680 122.820 -0.226 0.000 1.898 415 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 415 A C 2.089 179.627 177.584 -0.076 0.000 1.181 415 A CA 1.722 53.698 52.037 -0.103 0.000 0.620 415 A CB -0.412 18.438 19.000 -0.251 0.000 0.819 415 A HN 0.529 nan 8.150 nan 0.000 0.442 416 K N -0.661 119.689 120.400 -0.084 0.000 2.147 416 K HA -0.166 4.152 4.320 -0.003 0.000 0.205 416 K C 2.045 178.619 176.600 -0.044 0.000 1.049 416 K CA 1.461 57.716 56.287 -0.054 0.000 0.936 416 K CB -0.025 32.449 32.500 -0.044 0.000 0.722 416 K HN 0.548 nan 8.250 nan 0.000 0.446 417 E N 1.768 121.944 120.200 -0.040 0.000 2.072 417 E HA -0.152 4.196 4.350 -0.003 0.000 0.190 417 E C 1.821 178.400 176.600 -0.036 0.000 0.982 417 E CA 1.425 57.808 56.400 -0.028 0.000 0.803 417 E CB 0.048 29.739 29.700 -0.016 0.000 0.755 417 E HN 0.097 nan 8.360 nan 0.000 0.453 418 K N -0.114 120.258 120.400 -0.047 0.000 2.147 418 K HA -0.119 4.199 4.320 -0.003 0.000 0.205 418 K C 2.235 178.777 176.600 -0.097 0.000 1.049 418 K CA 1.347 57.581 56.287 -0.089 0.000 0.936 418 K CB -0.305 32.083 32.500 -0.187 0.000 0.722 418 K HN 0.151 nan 8.250 nan 0.000 0.446 419 S N 0.929 116.578 115.700 -0.085 0.000 2.338 419 S HA -0.150 4.318 4.470 -0.003 0.000 0.218 419 S C 1.365 175.936 174.600 -0.049 0.000 1.032 419 S CA 1.716 59.874 58.200 -0.069 0.000 0.999 419 S CB -0.390 62.777 63.200 -0.055 0.000 0.905 419 S HN 0.338 nan 8.310 nan 0.000 0.439 420 D N 1.612 121.988 120.400 -0.040 0.000 2.149 420 D HA -0.032 4.607 4.640 -0.003 0.000 0.198 420 D C 2.155 178.438 176.300 -0.030 0.000 0.990 420 D CA 1.398 55.380 54.000 -0.030 0.000 0.839 420 D CB -0.668 40.117 40.800 -0.024 0.000 0.948 420 D HN 0.512 nan 8.370 nan 0.000 0.460 421 A N 0.799 123.598 122.820 -0.034 0.000 1.969 421 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 421 A C 1.797 179.361 177.584 -0.034 0.000 1.169 421 A CA 1.439 53.457 52.037 -0.031 0.000 0.635 421 A CB -0.234 18.747 19.000 -0.031 0.000 0.810 421 A HN 0.027 nan 8.150 nan 0.000 0.445 422 D N 0.233 120.607 120.400 -0.044 0.000 2.097 422 D HA -0.048 4.590 4.640 -0.003 0.000 0.197 422 D C 2.303 178.583 176.300 -0.032 0.000 0.984 422 D CA 1.544 55.518 54.000 -0.043 0.000 0.826 422 D CB -0.438 40.329 40.800 -0.056 0.000 0.973 422 D HN 0.398 nan 8.370 nan 0.000 0.460 423 A N 1.312 124.115 122.820 -0.030 0.000 1.858 423 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 423 A C 2.359 179.931 177.584 -0.019 0.000 1.190 423 A CA 2.444 54.467 52.037 -0.022 0.000 0.617 423 A CB -0.900 18.087 19.000 -0.021 0.000 0.827 423 A HN 0.229 nan 8.150 nan 0.000 0.443 424 A N -0.444 122.364 122.820 -0.019 0.000 1.917 424 A HA -0.118 4.200 4.320 -0.003 0.000 0.219 424 A C 2.159 179.734 177.584 -0.015 0.000 1.182 424 A CA 1.952 53.980 52.037 -0.016 0.000 0.633 424 A CB -0.692 18.299 19.000 -0.015 0.000 0.819 424 A HN 0.835 nan 8.150 nan 0.000 0.448 425 L N 0.823 122.036 121.223 -0.017 0.000 1.994 425 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 425 L C 2.732 179.594 176.870 -0.014 0.000 1.071 425 L CA 3.085 57.916 54.840 -0.016 0.000 0.745 425 L CB -0.880 41.168 42.059 -0.019 0.000 0.892 425 L HN 0.499 nan 8.230 nan 0.000 0.431 426 S N -2.163 113.528 115.700 -0.015 0.000 2.402 426 S HA -0.179 4.289 4.470 -0.003 0.000 0.229 426 S C 2.173 176.766 174.600 -0.011 0.000 1.021 426 S CA 1.247 59.440 58.200 -0.013 0.000 0.974 426 S CB -0.972 62.219 63.200 -0.014 0.000 0.800 426 S HN 0.532 nan 8.310 nan 0.000 0.484 427 S N 1.410 117.103 115.700 -0.011 0.000 2.399 427 S HA 0.107 4.575 4.470 -0.003 0.000 0.231 427 S C 1.976 176.570 174.600 -0.009 0.000 1.022 427 S CA 1.031 59.225 58.200 -0.010 0.000 0.983 427 S CB -0.729 62.465 63.200 -0.010 0.000 0.803 427 S HN 0.789 nan 8.310 nan 0.000 0.480 428 A N 1.108 123.922 122.820 -0.010 0.000 2.021 428 A HA 0.168 4.486 4.320 -0.003 0.000 0.216 428 A C 2.138 179.717 177.584 -0.008 0.000 1.163 428 A CA 0.836 52.868 52.037 -0.009 0.000 0.676 428 A CB -0.402 18.593 19.000 -0.010 0.000 0.818 428 A HN 0.495 nan 8.150 nan 0.000 0.453 429 M N 0.077 119.673 119.600 -0.008 0.000 2.117 429 M HA -0.135 4.343 4.480 -0.003 0.000 0.262 429 M C 1.862 178.158 176.300 -0.006 0.000 1.065 429 M CA 1.418 56.714 55.300 -0.007 0.000 1.114 429 M CB -1.342 31.253 32.600 -0.007 0.000 1.361 429 M HN 0.530 nan 8.290 nan 0.000 0.408 430 E N 0.309 120.505 120.200 -0.006 0.000 2.007 430 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 430 E C 1.980 178.578 176.600 -0.004 0.000 0.999 430 E CA 1.904 58.301 56.400 -0.004 0.000 0.811 430 E CB -0.236 29.462 29.700 -0.004 0.000 0.762 430 E HN 0.563 nan 8.360 nan 0.000 0.450 431 S N 1.295 116.992 115.700 -0.005 0.000 2.402 431 S HA -0.222 4.246 4.470 -0.003 0.000 0.233 431 S C 1.977 176.573 174.600 -0.006 0.000 1.030 431 S CA 1.122 59.318 58.200 -0.005 0.000 1.003 431 S CB -0.283 62.913 63.200 -0.007 0.000 0.813 431 S HN 0.100 nan 8.310 nan 0.000 0.477 432 R N 1.372 121.868 120.500 -0.007 0.000 2.189 432 R HA 0.016 4.354 4.340 -0.003 0.000 0.223 432 R C 2.033 178.331 176.300 -0.005 0.000 1.092 432 R CA 1.466 57.562 56.100 -0.007 0.000 0.989 432 R CB -0.283 30.013 30.300 -0.007 0.000 0.876 432 R HN 0.466 nan 8.270 nan 0.000 0.457 433 K N 0.881 121.279 120.400 -0.003 0.000 2.099 433 K HA 0.032 4.351 4.320 -0.003 0.000 0.203 433 K C 1.762 178.363 176.600 0.001 0.000 1.047 433 K CA 1.295 57.581 56.287 -0.000 0.000 0.963 433 K CB 0.023 32.524 32.500 0.000 0.000 0.759 433 K HN -0.026 nan 8.250 nan 0.000 0.451 434 K N 0.441 120.841 120.400 0.000 0.000 2.152 434 K HA -0.107 4.211 4.320 -0.003 0.000 0.206 434 K C 1.746 178.346 176.600 0.001 0.000 1.048 434 K CA 1.085 57.372 56.287 0.001 0.000 0.933 434 K CB 0.032 32.532 32.500 0.000 0.000 0.721 434 K HN 0.015 nan 8.250 nan 0.000 0.447 435 K N 0.966 121.364 120.400 -0.003 0.000 2.167 435 K HA -0.067 4.251 4.320 -0.003 0.000 0.203 435 K C 1.823 178.420 176.600 -0.005 0.000 1.052 435 K CA 1.000 57.283 56.287 -0.008 0.000 0.956 435 K CB 0.045 32.536 32.500 -0.014 0.000 0.735 435 K HN 0.260 nan 8.250 nan 0.000 0.451 436 E N 0.904 121.104 120.200 -0.001 0.000 2.153 436 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 436 E C 1.293 177.902 176.600 0.015 0.000 0.988 436 E CA 1.049 57.452 56.400 0.006 0.000 0.811 436 E CB 0.107 29.811 29.700 0.007 0.000 0.746 436 E HN 0.244 nan 8.360 nan 0.000 0.466 437 D N 0.446 120.854 120.400 0.013 0.000 2.149 437 D HA -0.098 4.540 4.640 -0.003 0.000 0.201 437 D C 1.682 177.996 176.300 0.025 0.000 0.972 437 D CA 0.849 54.860 54.000 0.019 0.000 0.835 437 D CB -0.041 40.768 40.800 0.014 0.000 0.966 437 D HN 0.072 nan 8.370 nan 0.000 0.476 438 K N 0.773 121.184 120.400 0.018 0.000 2.026 438 K HA -0.118 4.201 4.320 -0.003 0.000 0.208 438 K C 2.033 178.655 176.600 0.036 0.000 1.048 438 K CA 0.816 57.116 56.287 0.022 0.000 0.929 438 K CB -0.025 32.479 32.500 0.007 0.000 0.713 438 K HN -0.040 nan 8.250 nan 0.000 0.439 439 K N 0.886 121.301 120.400 0.024 0.000 2.442 439 K HA -0.131 4.187 4.320 -0.003 0.000 0.198 439 K C 1.835 178.509 176.600 0.124 0.000 1.044 439 K CA 0.956 57.269 56.287 0.043 0.000 0.948 439 K CB 0.172 32.670 32.500 -0.002 0.000 0.762 439 K HN 0.056 nan 8.250 nan 0.000 0.472 440 R N -0.661 119.889 120.500 0.083 0.000 2.052 440 R HA 0.040 4.378 4.340 -0.003 0.000 0.224 440 R C 2.385 178.732 176.300 0.080 0.000 1.149 440 R CA 1.396 57.544 56.100 0.080 0.000 0.962 440 R CB -0.170 30.160 30.300 0.050 0.000 0.856 440 R HN 0.059 nan 8.270 nan 0.000 0.433 441 S N 1.063 116.802 115.700 0.064 0.000 2.383 441 S HA -0.197 4.271 4.470 -0.003 0.000 0.229 441 S C 2.033 176.681 174.600 0.080 0.000 1.030 441 S CA 1.416 59.650 58.200 0.058 0.000 1.002 441 S CB -0.242 62.985 63.200 0.045 0.000 0.829 441 S HN 0.471 nan 8.310 nan 0.000 0.467 442 A N 1.298 124.190 122.820 0.120 0.000 1.873 442 A HA -0.105 4.213 4.320 -0.003 0.000 0.215 442 A C 2.030 179.743 177.584 0.215 0.000 1.186 442 A CA 1.633 53.779 52.037 0.181 0.000 0.616 442 A CB -0.573 18.559 19.000 0.220 0.000 0.823 442 A HN 0.561 nan 8.150 nan 0.000 0.442 443 E N -0.155 120.196 120.200 0.251 0.000 2.274 443 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 443 E C 1.699 178.283 176.600 -0.027 0.000 0.996 443 E CA 1.082 57.501 56.400 0.031 0.000 0.840 443 E CB -0.176 29.585 29.700 0.102 0.000 0.772 443 E HN 0.790 nan 8.360 nan 0.000 0.491 444 N N 0.250 118.966 118.700 0.026 0.000 2.124 444 N HA -0.121 4.617 4.740 -0.003 0.000 0.188 444 N C 1.780 177.292 175.510 0.005 0.000 1.045 444 N CA 0.763 53.819 53.050 0.009 0.000 0.846 444 N CB -0.177 38.324 38.487 0.022 0.000 1.020 444 N HN 0.093 nan 8.380 nan 0.000 0.432 445 N N 1.731 120.445 118.700 0.023 0.000 2.417 445 N HA -0.156 4.582 4.740 -0.003 0.000 0.187 445 N C 1.544 177.063 175.510 0.015 0.000 1.027 445 N CA 0.519 53.583 53.050 0.023 0.000 0.891 445 N CB -0.034 38.476 38.487 0.037 0.000 0.956 445 N HN 0.260 nan 8.380 nan 0.000 0.442 446 L N 1.010 122.232 121.223 -0.001 0.000 2.068 446 L HA -0.017 4.321 4.340 -0.003 0.000 0.204 446 L C 1.269 178.114 176.870 -0.042 0.000 1.076 446 L CA 1.517 56.340 54.840 -0.028 0.000 0.753 446 L CB -1.172 40.824 42.059 -0.106 0.000 0.910 446 L HN 0.181 nan 8.230 nan 0.000 0.439 447 N N -0.141 118.526 118.700 -0.055 0.000 2.381 447 N HA -0.165 4.574 4.740 -0.003 0.000 0.182 447 N C 1.104 176.602 175.510 -0.020 0.000 1.025 447 N CA 0.855 53.879 53.050 -0.043 0.000 0.888 447 N CB 0.211 38.670 38.487 -0.047 0.000 0.965 447 N HN 0.414 nan 8.380 nan 0.000 0.438 448 D N 1.242 121.635 120.400 -0.011 0.000 2.077 448 D HA -0.127 4.511 4.640 -0.003 0.000 0.196 448 D C 1.673 177.973 176.300 -0.000 0.000 0.986 448 D CA 1.163 55.161 54.000 -0.003 0.000 0.829 448 D CB -0.274 40.528 40.800 0.002 0.000 0.983 448 D HN 0.142 nan 8.370 nan 0.000 0.453 449 E N 0.697 120.899 120.200 0.004 0.000 2.153 449 E HA -0.119 4.229 4.350 -0.003 0.000 0.194 449 E C 1.764 178.370 176.600 0.011 0.000 0.988 449 E CA 0.691 57.097 56.400 0.010 0.000 0.811 449 E CB -0.006 29.705 29.700 0.019 0.000 0.746 449 E HN 0.103 nan 8.360 nan 0.000 0.466 450 K N -0.118 120.285 120.400 0.005 0.000 2.442 450 K HA -0.107 4.212 4.320 -0.003 0.000 0.198 450 K C 1.262 177.865 176.600 0.004 0.000 1.042 450 K CA 1.087 57.377 56.287 0.005 0.000 0.958 450 K CB 0.083 32.577 32.500 -0.011 0.000 0.766 450 K HN -0.006 nan 8.250 nan 0.000 0.474 451 N N 0.077 118.777 118.700 0.001 0.000 2.227 451 N HA 0.036 4.774 4.740 -0.003 0.000 0.196 451 N C -0.615 174.896 175.510 0.001 0.000 1.142 451 N CA -0.079 52.971 53.050 0.000 0.000 0.887 451 N CB 0.515 38.999 38.487 -0.003 0.000 1.022 451 N HN -0.037 nan 8.380 nan 0.000 0.500 452 K N 0.743 121.144 120.400 0.002 0.000 2.234 452 K HA 0.153 4.471 4.320 -0.003 0.000 0.251 452 K C -2.348 174.251 176.600 -0.001 0.000 1.011 452 K CA -1.134 55.152 56.287 -0.001 0.000 0.889 452 K CB -0.033 32.466 32.500 -0.002 0.000 1.011 452 K HN 0.083 nan 8.250 nan 0.000 0.505 453 P HA 0.196 nan 4.420 nan 0.000 0.282 453 P C -1.093 176.199 177.300 -0.013 0.000 1.262 453 P CA -0.088 63.005 63.100 -0.011 0.000 0.773 453 P CB 0.759 32.446 31.700 -0.021 0.000 0.879 454 R N 2.655 123.154 120.500 -0.002 0.000 2.445 454 R HA 0.351 4.689 4.340 -0.003 0.000 0.308 454 R C 0.262 176.560 176.300 -0.004 0.000 0.961 454 R CA -1.024 55.080 56.100 0.006 0.000 0.862 454 R CB 1.914 32.236 30.300 0.037 0.000 1.144 454 R HN 0.465 nan 8.270 nan 0.000 0.447 455 K N 0.948 121.325 120.400 -0.039 0.000 2.174 455 K HA 0.411 4.729 4.320 -0.003 0.000 0.275 455 K C 0.215 176.829 176.600 0.023 0.000 1.015 455 K CA -0.703 55.526 56.287 -0.097 0.000 0.933 455 K CB 1.232 33.542 32.500 -0.317 0.000 1.025 455 K HN 0.594 nan 8.250 nan 0.000 0.463 456 G N 1.155 109.982 108.800 0.046 0.000 2.588 456 G HA2 0.096 4.054 3.960 -0.003 0.000 0.281 456 G HA3 0.096 4.054 3.960 -0.003 0.000 0.281 456 G C 0.062 175.150 174.900 0.314 0.000 1.236 456 G CA -0.866 44.340 45.100 0.178 0.000 0.969 456 G HN 0.701 nan 8.290 nan 0.000 0.504 457 F N 0.261 120.348 119.950 0.227 0.000 2.069 457 F HA -0.119 4.407 4.527 -0.003 0.000 0.298 457 F C 2.618 178.560 175.800 0.237 0.000 1.113 457 F CA 2.329 60.486 58.000 0.262 0.000 1.214 457 F CB -0.108 38.980 39.000 0.147 0.000 0.978 457 F HN 0.502 nan 8.300 nan 0.000 0.474 458 K N 0.158 120.539 120.400 -0.032 0.000 2.113 458 K HA -0.232 4.086 4.320 -0.003 0.000 0.208 458 K C 1.808 178.394 176.600 -0.023 0.000 1.047 458 K CA 2.037 58.260 56.287 -0.107 0.000 0.928 458 K CB -0.399 32.131 32.500 0.050 0.000 0.716 458 K HN 0.328 nan 8.250 nan 0.000 0.446 459 D N -0.303 120.082 120.400 -0.024 0.000 2.117 459 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 459 D C 1.770 178.010 176.300 -0.101 0.000 0.987 459 D CA 1.245 55.197 54.000 -0.079 0.000 0.829 459 D CB -0.318 40.364 40.800 -0.196 0.000 0.961 459 D HN 0.322 nan 8.370 nan 0.000 0.460 460 Y N 1.146 121.396 120.300 -0.084 0.000 2.421 460 Y HA -0.016 4.532 4.550 -0.003 0.000 0.292 460 Y C 2.566 178.391 175.900 -0.125 0.000 1.136 460 Y CA 1.024 59.080 58.100 -0.073 0.000 1.255 460 Y CB -0.460 37.973 38.460 -0.046 0.000 0.991 460 Y HN -0.013 nan 8.280 nan 0.000 0.552 461 G N -2.219 106.506 108.800 -0.127 0.000 2.679 461 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.212 461 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.212 461 G C 0.741 175.465 174.900 -0.293 0.000 1.137 461 G CA 0.529 45.475 45.100 -0.256 0.000 0.787 461 G HN 0.459 nan 8.290 nan 0.000 0.534 462 H N -0.850 118.173 119.070 -0.079 0.000 2.755 462 H HA 0.191 4.745 4.556 -0.003 0.000 0.273 462 H C 1.264 176.516 175.328 -0.126 0.000 1.055 462 H CA -0.335 55.660 56.048 -0.088 0.000 1.191 462 H CB 0.718 30.421 29.762 -0.099 0.000 1.536 462 H HN 0.123 nan 8.280 nan 0.000 0.529 463 D N -0.073 120.321 120.400 -0.011 0.000 2.178 463 D HA -0.099 4.539 4.640 -0.003 0.000 0.202 463 D C -0.171 175.890 176.300 -0.398 0.000 0.974 463 D CA 1.324 55.227 54.000 -0.162 0.000 0.841 463 D CB 0.373 41.155 40.800 -0.030 0.000 0.953 463 D HN 0.344 nan 8.370 nan 0.000 0.478 464 Y N -0.998 119.247 120.300 -0.093 0.000 2.602 464 Y HA 0.255 4.804 4.550 -0.003 0.000 0.342 464 Y C 0.502 176.337 175.900 -0.109 0.000 1.029 464 Y CA -1.090 56.951 58.100 -0.098 0.000 1.080 464 Y CB 1.208 39.678 38.460 0.016 0.000 1.284 464 Y HN -0.135 nan 8.280 nan 0.000 0.485 465 H N 1.681 120.945 119.070 0.323 0.000 2.690 465 H HA 0.205 4.759 4.556 -0.003 0.000 0.314 465 H C -2.369 173.231 175.328 0.453 0.000 1.069 465 H CA -1.797 54.460 56.048 0.347 0.000 1.436 465 H CB 0.896 30.892 29.762 0.390 0.000 1.462 465 H HN 0.246 nan 8.280 nan 0.000 0.511 466 P HA 0.049 nan 4.420 nan 0.000 0.268 466 P C -0.458 176.858 177.300 0.027 0.000 1.205 466 P CA -0.207 62.997 63.100 0.174 0.000 0.771 466 P CB 0.607 32.347 31.700 0.066 0.000 0.858 467 A N 4.847 127.519 122.820 -0.246 0.000 2.371 467 A HA 0.496 4.814 4.320 -0.003 0.000 0.257 467 A C -2.046 175.189 177.584 -0.581 0.000 1.089 467 A CA -0.995 50.489 52.037 -0.922 0.000 0.794 467 A CB -1.081 17.605 19.000 -0.524 0.000 1.029 467 A HN 0.414 nan 8.150 nan 0.000 0.488 468 P HA 0.273 nan 4.420 nan 0.000 0.276 468 P C -0.676 176.519 177.300 -0.176 0.000 1.244 468 P CA -0.433 62.432 63.100 -0.390 0.000 0.801 468 P CB 0.541 31.965 31.700 -0.459 0.000 1.006 469 K N 0.757 121.095 120.400 -0.104 0.000 2.249 469 K HA 0.149 4.467 4.320 -0.003 0.000 0.280 469 K C 1.204 177.790 176.600 -0.022 0.000 1.033 469 K CA -0.147 56.137 56.287 -0.006 0.000 0.946 469 K CB 0.299 32.792 32.500 -0.013 0.000 1.005 469 K HN 0.390 nan 8.250 nan 0.000 0.469 470 T N 2.506 117.134 114.554 0.124 0.000 2.624 470 T HA -0.226 4.122 4.350 -0.003 0.000 0.266 470 T C 1.197 175.854 174.700 -0.072 0.000 1.050 470 T CA 2.226 64.378 62.100 0.087 0.000 1.163 470 T CB -0.220 68.824 68.868 0.293 0.000 0.861 470 T HN 0.682 nan 8.240 nan 0.000 0.443 471 E N 1.050 121.234 120.200 -0.028 0.000 2.512 471 E HA 0.064 4.412 4.350 -0.003 0.000 0.195 471 E C 1.172 177.726 176.600 -0.077 0.000 1.083 471 E CA 0.539 56.910 56.400 -0.049 0.000 0.873 471 E CB -0.618 29.071 29.700 -0.019 0.000 0.897 471 E HN 0.551 nan 8.360 nan 0.000 0.514 472 N N 0.150 118.786 118.700 -0.107 0.000 2.184 472 N HA 0.217 4.955 4.740 -0.003 0.000 0.206 472 N C -0.457 174.963 175.510 -0.150 0.000 1.151 472 N CA -0.203 52.781 53.050 -0.109 0.000 0.878 472 N CB 0.514 38.945 38.487 -0.093 0.000 1.014 472 N HN 0.137 nan 8.380 nan 0.000 0.512 473 I N 2.538 122.976 120.570 -0.219 0.000 2.294 473 I HA 0.076 4.244 4.170 -0.003 0.000 0.295 473 I C 0.036 176.026 176.117 -0.213 0.000 1.098 473 I CA -0.040 61.100 61.300 -0.267 0.000 1.277 473 I CB 0.231 37.959 38.000 -0.453 0.000 1.434 473 I HN -0.161 nan 8.210 nan 0.000 0.498 474 K N 4.303 124.614 120.400 -0.148 0.000 2.118 474 K HA 0.432 4.750 4.320 -0.003 0.000 0.264 474 K C 1.019 177.548 176.600 -0.119 0.000 1.000 474 K CA -0.023 56.195 56.287 -0.116 0.000 0.929 474 K CB 1.425 33.881 32.500 -0.073 0.000 1.021 474 K HN 0.824 nan 8.250 nan 0.000 0.463 475 G N 0.887 109.623 108.800 -0.107 0.000 2.176 475 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.253 475 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.253 475 G C 0.448 175.260 174.900 -0.146 0.000 0.979 475 G CA 0.132 45.174 45.100 -0.096 0.000 0.641 475 G HN 0.509 nan 8.290 nan 0.000 0.530 476 L N 0.307 121.395 121.223 -0.224 0.000 2.906 476 L HA 0.529 4.868 4.340 -0.003 0.000 0.255 476 L C 1.559 178.300 176.870 -0.215 0.000 1.166 476 L CA 0.248 54.905 54.840 -0.304 0.000 0.977 476 L CB 0.154 41.844 42.059 -0.615 0.000 1.313 476 L HN 1.082 nan 8.230 nan 0.000 0.549 477 G N 0.529 109.240 108.800 -0.149 0.000 2.681 477 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 477 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 477 G C -0.828 174.011 174.900 -0.102 0.000 1.353 477 G CA -0.747 44.294 45.100 -0.098 0.000 0.872 477 G HN 0.151 nan 8.290 nan 0.000 0.557 478 D N 0.881 121.246 120.400 -0.060 0.000 2.371 478 D HA 0.453 5.091 4.640 -0.003 0.000 0.256 478 D C 0.715 176.996 176.300 -0.032 0.000 1.193 478 D CA 0.471 54.446 54.000 -0.042 0.000 0.881 478 D CB 0.798 41.589 40.800 -0.014 0.000 1.143 478 D HN 0.487 nan 8.370 nan 0.000 0.473 479 L N 2.123 123.321 121.223 -0.041 0.000 2.331 479 L HA 0.492 4.830 4.340 -0.003 0.000 0.275 479 L C 0.417 177.361 176.870 0.122 0.000 1.022 479 L CA -0.729 54.117 54.840 0.010 0.000 0.812 479 L CB 1.651 43.626 42.059 -0.141 0.000 1.257 479 L HN 0.063 nan 8.230 nan 0.000 0.435 480 K N 2.778 123.311 120.400 0.221 0.000 2.541 480 K HA 0.457 4.775 4.320 -0.003 0.000 0.250 480 K C -2.659 174.098 176.600 0.262 0.000 0.950 480 K CA -1.739 54.673 56.287 0.209 0.000 0.805 480 K CB 2.446 35.017 32.500 0.120 0.000 1.166 480 K HN 0.137 nan 8.250 nan 0.000 0.430 481 P HA 0.013 nan 4.420 nan 0.000 0.267 481 P C -0.611 176.661 177.300 -0.046 0.000 1.201 481 P CA -0.000 63.052 63.100 -0.079 0.000 0.775 481 P CB 0.680 32.292 31.700 -0.146 0.000 0.854 482 G N 1.292 110.024 108.800 -0.113 0.000 2.574 482 G HA2 0.541 4.499 3.960 -0.003 0.000 0.299 482 G HA3 0.541 4.499 3.960 -0.003 0.000 0.299 482 G C -0.809 174.039 174.900 -0.086 0.000 1.298 482 G CA -0.906 44.166 45.100 -0.046 0.000 0.952 482 G HN 0.410 nan 8.290 nan 0.000 0.477 483 I N 2.053 122.592 120.570 -0.050 0.000 2.752 483 I HA 0.033 4.201 4.170 -0.003 0.000 0.286 483 I C -1.804 174.274 176.117 -0.065 0.000 1.180 483 I CA -0.829 60.437 61.300 -0.056 0.000 1.404 483 I CB 0.899 38.880 38.000 -0.031 0.000 1.389 483 I HN 0.126 nan 8.210 nan 0.000 0.549 484 P HA 0.092 nan 4.420 nan 0.000 0.268 484 P C -0.226 177.022 177.300 -0.086 0.000 1.204 484 P CA 0.081 63.124 63.100 -0.095 0.000 0.768 484 P CB 0.653 32.289 31.700 -0.106 0.000 0.842 485 K N -0.174 120.163 120.400 -0.105 0.000 2.645 485 K HA 0.098 4.416 4.320 -0.003 0.000 0.203 485 K C -0.062 176.337 176.600 -0.334 0.000 1.653 485 K CA 0.106 56.310 56.287 -0.137 0.000 1.138 485 K CB 0.351 32.829 32.500 -0.037 0.000 1.515 485 K HN 0.312 nan 8.250 nan 0.000 0.592 486 T N 4.981 119.337 114.554 -0.329 0.000 2.779 486 T HA 0.174 4.522 4.350 -0.003 0.000 0.296 486 T C -2.665 171.782 174.700 -0.421 0.000 0.938 486 T CA -1.065 60.710 62.100 -0.542 0.000 1.119 486 T CB 0.978 69.696 68.868 -0.250 0.000 0.891 486 T HN -0.116 nan 8.240 nan 0.000 0.526 487 P HA 0.189 nan 4.420 nan 0.000 0.266 487 P C -0.107 177.096 177.300 -0.163 0.000 1.195 487 P CA -0.403 62.530 63.100 -0.277 0.000 0.768 487 P CB 0.529 32.083 31.700 -0.244 0.000 0.838 488 K N 2.273 122.604 120.400 -0.114 0.000 2.185 488 K HA 0.076 4.394 4.320 -0.003 0.000 0.271 488 K C 1.266 177.833 176.600 -0.055 0.000 1.013 488 K CA 0.178 56.417 56.287 -0.080 0.000 0.943 488 K CB 0.460 32.906 32.500 -0.091 0.000 0.998 488 K HN 0.288 nan 8.250 nan 0.000 0.468 489 Q N 1.137 120.920 119.800 -0.029 0.000 2.030 489 Q HA -0.107 4.231 4.340 -0.003 0.000 0.204 489 Q C -0.312 175.688 176.000 -0.001 0.000 0.986 489 Q CA 1.679 57.480 55.803 -0.002 0.000 0.843 489 Q CB -0.452 28.300 28.738 0.023 0.000 0.904 489 Q HN 0.565 nan 8.270 nan 0.000 0.420 490 N N -0.422 118.275 118.700 -0.004 0.000 2.319 490 N HA 0.609 5.347 4.740 -0.003 0.000 0.305 490 N C -0.386 175.100 175.510 -0.041 0.000 1.103 490 N CA -0.160 52.892 53.050 0.004 0.000 0.815 490 N CB 2.104 40.633 38.487 0.071 0.000 1.288 490 N HN 0.406 nan 8.380 nan 0.000 0.493 491 G N -0.169 108.614 108.800 -0.029 0.000 2.725 491 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.220 491 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.220 491 G C 0.345 175.217 174.900 -0.046 0.000 1.357 491 G CA -0.327 44.746 45.100 -0.045 0.000 0.866 491 G HN 0.872 nan 8.290 nan 0.000 0.548 492 G N -0.073 108.701 108.800 -0.043 0.000 3.393 492 G HA2 0.648 4.607 3.960 -0.003 0.000 0.255 492 G HA3 0.648 4.607 3.960 -0.003 0.000 0.255 492 G C 0.877 175.746 174.900 -0.053 0.000 1.097 492 G CA 1.143 46.218 45.100 -0.042 0.000 0.780 492 G HN 1.513 nan 8.290 nan 0.000 0.540 493 G N 0.103 108.865 108.800 -0.064 0.000 2.563 493 G HA2 0.540 4.498 3.960 -0.003 0.000 0.283 493 G HA3 0.540 4.498 3.960 -0.003 0.000 0.283 493 G C -0.520 174.330 174.900 -0.084 0.000 1.309 493 G CA -0.586 44.473 45.100 -0.069 0.000 1.022 493 G HN 0.234 nan 8.290 nan 0.000 0.501 494 K N -0.211 120.138 120.400 -0.085 0.000 2.371 494 K HA 0.329 4.647 4.320 -0.003 0.000 0.251 494 K C -0.264 176.289 176.600 -0.078 0.000 0.934 494 K CA -0.697 55.527 56.287 -0.106 0.000 0.798 494 K CB 2.522 34.951 32.500 -0.118 0.000 1.204 494 K HN 0.392 nan 8.250 nan 0.000 0.427 495 R N 1.943 122.402 120.500 -0.067 0.000 2.538 495 R HA -0.013 4.325 4.340 -0.003 0.000 0.282 495 R C -0.337 175.958 176.300 -0.009 0.000 1.009 495 R CA 0.366 56.468 56.100 0.002 0.000 1.063 495 R CB 0.106 30.428 30.300 0.035 0.000 0.945 495 R HN 0.312 nan 8.270 nan 0.000 0.414 496 K N 3.596 124.008 120.400 0.021 0.000 2.402 496 K HA -0.008 4.310 4.320 -0.003 0.000 0.285 496 K C 0.379 176.877 176.600 -0.171 0.000 1.054 496 K CA 0.322 56.512 56.287 -0.162 0.000 1.001 496 K CB 0.562 32.951 32.500 -0.186 0.000 0.946 496 K HN 0.388 nan 8.250 nan 0.000 0.473 497 R N 2.838 123.168 120.500 -0.284 0.000 2.720 497 R HA 0.401 4.739 4.340 -0.003 0.000 0.272 497 R C -1.069 175.115 176.300 -0.193 0.000 0.991 497 R CA -0.591 55.462 56.100 -0.079 0.000 1.010 497 R CB 1.083 31.373 30.300 -0.015 0.000 1.141 497 R HN 0.552 nan 8.270 nan 0.000 0.494 498 W N 0.295 121.699 121.300 0.174 0.000 3.083 498 W HA 0.332 4.990 4.660 -0.003 0.000 0.333 498 W C -0.989 175.646 176.519 0.194 0.000 1.217 498 W CA -0.550 56.892 57.345 0.162 0.000 1.170 498 W CB 2.482 32.043 29.460 0.168 0.000 1.437 498 W HN 0.438 nan 8.180 nan 0.000 0.557 499 T N 0.829 115.634 114.554 0.418 0.000 2.863 499 T HA 0.744 5.092 4.350 -0.003 0.000 0.285 499 T C -0.149 174.704 174.700 0.255 0.000 1.009 499 T CA -0.219 62.055 62.100 0.289 0.000 0.989 499 T CB 1.954 70.930 68.868 0.179 0.000 1.004 499 T HN 0.592 nan 8.240 nan 0.000 0.455 500 G N 0.637 109.586 108.800 0.248 0.000 2.708 500 G HA2 0.534 4.492 3.960 -0.003 0.000 0.289 500 G HA3 0.534 4.492 3.960 -0.003 0.000 0.289 500 G C -0.914 174.068 174.900 0.137 0.000 1.416 500 G CA -0.527 44.678 45.100 0.176 0.000 0.829 500 G HN 0.603 nan 8.290 nan 0.000 0.480 501 D N -0.702 119.747 120.400 0.082 0.000 2.737 501 D HA -0.170 4.468 4.640 -0.003 0.000 0.238 501 D C 0.730 177.061 176.300 0.052 0.000 1.157 501 D CA 1.294 55.328 54.000 0.057 0.000 0.694 501 D CB -0.529 40.307 40.800 0.061 0.000 1.021 501 D HN 0.865 nan 8.370 nan 0.000 0.420 502 K N -0.140 120.288 120.400 0.046 0.000 3.071 502 K HA -0.165 4.153 4.320 -0.003 0.000 0.262 502 K C 0.982 177.612 176.600 0.049 0.000 0.977 502 K CA 2.158 58.470 56.287 0.042 0.000 0.721 502 K CB -1.603 30.915 32.500 0.030 0.000 1.293 502 K HN 1.255 nan 8.250 nan 0.000 0.475 503 G N -1.006 107.834 108.800 0.067 0.000 2.153 503 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.252 503 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.252 503 G C 0.806 175.744 174.900 0.064 0.000 0.994 503 G CA 0.717 45.860 45.100 0.071 0.000 0.698 503 G HN 0.509 nan 8.290 nan 0.000 0.521 504 R N -0.435 120.101 120.500 0.061 0.000 2.189 504 R HA 0.234 4.572 4.340 -0.003 0.000 0.203 504 R C 1.081 177.406 176.300 0.042 0.000 1.012 504 R CA 0.867 56.994 56.100 0.046 0.000 1.015 504 R CB 0.193 30.515 30.300 0.036 0.000 0.938 504 R HN 0.387 nan 8.270 nan 0.000 0.472 505 K N 0.393 120.826 120.400 0.054 0.000 2.203 505 K HA 0.440 4.758 4.320 -0.003 0.000 0.251 505 K C -0.825 175.788 176.600 0.022 0.000 0.944 505 K CA -0.504 55.777 56.287 -0.010 0.000 0.829 505 K CB 2.529 35.008 32.500 -0.036 0.000 1.125 505 K HN -0.090 nan 8.250 nan 0.000 0.430 506 I N 2.461 122.986 120.570 -0.076 0.000 2.474 506 I HA 0.336 4.504 4.170 -0.003 0.000 0.294 506 I C -1.244 174.847 176.117 -0.043 0.000 1.005 506 I CA -0.983 60.367 61.300 0.082 0.000 1.113 506 I CB 1.218 39.307 38.000 0.149 0.000 1.289 506 I HN 0.478 nan 8.210 nan 0.000 0.436 507 Y N 3.702 124.209 120.300 0.345 0.000 2.338 507 Y HA 0.435 4.983 4.550 -0.003 0.000 0.333 507 Y C -0.234 175.994 175.900 0.547 0.000 0.968 507 Y CA -0.780 57.559 58.100 0.398 0.000 1.123 507 Y CB 1.620 40.234 38.460 0.257 0.000 1.165 507 Y HN 0.438 nan 8.280 nan 0.000 0.452 508 E N 2.605 123.196 120.200 0.652 0.000 2.207 508 E HA 0.131 4.479 4.350 -0.003 0.000 0.270 508 E C -1.255 175.727 176.600 0.637 0.000 0.927 508 E CA -0.965 55.788 56.400 0.588 0.000 0.799 508 E CB 2.315 32.263 29.700 0.414 0.000 1.172 508 E HN 0.635 nan 8.360 nan 0.000 0.404 509 W N 3.756 125.320 121.300 0.441 0.000 2.287 509 W HA 0.101 4.759 4.660 -0.002 0.000 0.313 509 W C -0.650 176.022 176.519 0.255 0.000 1.267 509 W CA -0.126 57.445 57.345 0.376 0.000 1.201 509 W CB 1.005 30.724 29.460 0.430 0.000 1.196 509 W HN 0.489 nan 8.180 nan 0.000 0.536 510 D N 4.013 124.074 120.400 -0.565 0.000 2.485 510 D HA 0.028 4.666 4.640 -0.003 0.000 0.229 510 D C 1.122 176.972 176.300 -0.750 0.000 1.101 510 D CA -0.059 53.679 54.000 -0.437 0.000 0.906 510 D CB 0.940 41.607 40.800 -0.222 0.000 1.019 510 D HN 0.402 nan 8.370 nan 0.000 0.516 511 S N 2.425 117.902 115.700 -0.373 0.000 2.555 511 S HA -0.165 4.303 4.470 -0.003 0.000 0.230 511 S C 1.543 176.284 174.600 0.235 0.000 0.978 511 S CA 0.500 58.735 58.200 0.057 0.000 0.934 511 S CB 0.163 63.581 63.200 0.363 0.000 0.766 511 S HN 0.545 nan 8.310 nan 0.000 0.533 512 Q N 0.139 119.945 119.800 0.011 0.000 2.212 512 Q HA -0.016 4.322 4.340 -0.003 0.000 0.199 512 Q C 1.194 177.085 176.000 -0.181 0.000 0.950 512 Q CA 0.981 56.707 55.803 -0.129 0.000 0.863 512 Q CB 0.085 28.595 28.738 -0.381 0.000 0.944 512 Q HN 0.739 nan 8.270 nan 0.000 0.465 513 H N -2.101 116.982 119.070 0.022 0.000 2.755 513 H HA 0.278 4.832 4.556 -0.003 0.000 0.273 513 H C 0.538 175.650 175.328 -0.361 0.000 1.055 513 H CA 0.619 56.613 56.048 -0.091 0.000 1.191 513 H CB 1.174 30.865 29.762 -0.117 0.000 1.536 513 H HN 0.343 nan 8.280 nan 0.000 0.529 514 G N 2.432 110.979 108.800 -0.421 0.000 2.324 514 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.292 514 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.292 514 G C -0.091 174.488 174.900 -0.535 0.000 1.079 514 G CA 0.686 45.424 45.100 -0.603 0.000 1.026 514 G HN 0.633 nan 8.290 nan 0.000 0.506 515 E N -1.256 118.426 120.200 -0.862 0.000 2.437 515 E HA 0.724 5.072 4.350 -0.003 0.000 0.280 515 E C -0.689 175.745 176.600 -0.278 0.000 1.044 515 E CA -1.408 54.781 56.400 -0.353 0.000 0.826 515 E CB 1.186 30.809 29.700 -0.128 0.000 1.358 515 E HN 0.188 nan 8.360 nan 0.000 0.459 516 L N 0.830 122.161 121.223 0.180 0.000 2.360 516 L HA 0.432 4.770 4.340 -0.003 0.000 0.271 516 L C -0.247 176.842 176.870 0.365 0.000 1.057 516 L CA -0.837 54.237 54.840 0.390 0.000 0.803 516 L CB 1.189 43.553 42.059 0.508 0.000 1.207 516 L HN 0.484 nan 8.230 nan 0.000 0.445 517 E N 1.604 122.044 120.200 0.400 0.000 2.199 517 E HA 0.419 4.767 4.350 -0.003 0.000 0.265 517 E C -0.341 176.370 176.600 0.185 0.000 0.882 517 E CA -0.418 56.148 56.400 0.276 0.000 0.759 517 E CB 2.075 31.926 29.700 0.252 0.000 1.148 517 E HN 0.684 nan 8.360 nan 0.000 0.412 518 G N 1.934 110.749 108.800 0.024 0.000 2.389 518 G HA2 0.559 4.517 3.960 -0.003 0.000 0.317 518 G HA3 0.559 4.517 3.960 -0.003 0.000 0.317 518 G C -1.112 173.494 174.900 -0.489 0.000 1.137 518 G CA -0.162 44.756 45.100 -0.304 0.000 0.870 518 G HN 0.309 nan 8.290 nan 0.000 0.496 519 Y N -0.814 119.394 120.300 -0.154 0.000 2.571 519 Y HA 0.482 5.030 4.550 -0.003 0.000 0.341 519 Y C 0.287 176.142 175.900 -0.076 0.000 1.076 519 Y CA -1.089 56.992 58.100 -0.032 0.000 1.029 519 Y CB 2.077 40.566 38.460 0.049 0.000 1.308 519 Y HN 0.608 nan 8.280 nan 0.000 0.461 520 R N 1.129 121.711 120.500 0.138 0.000 2.298 520 R HA 0.542 4.880 4.340 -0.003 0.000 0.310 520 R C 0.809 177.156 176.300 0.079 0.000 1.068 520 R CA 0.575 56.716 56.100 0.068 0.000 0.957 520 R CB 0.936 31.271 30.300 0.057 0.000 1.003 520 R HN 0.977 nan 8.270 nan 0.000 0.454 521 A N 2.968 125.820 122.820 0.055 0.000 1.883 521 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 521 A C 2.022 179.630 177.584 0.040 0.000 1.186 521 A CA 2.077 54.145 52.037 0.051 0.000 0.624 521 A CB -0.772 18.256 19.000 0.047 0.000 0.822 521 A HN 0.897 nan 8.150 nan 0.000 0.444 522 S N -1.155 114.566 115.700 0.035 0.000 2.387 522 S HA -0.147 4.321 4.470 -0.003 0.000 0.226 522 S C 1.721 176.336 174.600 0.025 0.000 1.026 522 S CA 1.434 59.649 58.200 0.026 0.000 0.972 522 S CB -0.303 62.911 63.200 0.023 0.000 0.814 522 S HN 0.603 nan 8.310 nan 0.000 0.477 523 D N 0.651 121.072 120.400 0.035 0.000 2.323 523 D HA 0.148 4.786 4.640 -0.003 0.000 0.218 523 D C 1.616 177.943 176.300 0.046 0.000 0.973 523 D CA 1.120 55.142 54.000 0.037 0.000 0.890 523 D CB 0.315 41.142 40.800 0.044 0.000 1.011 523 D HN 0.594 nan 8.370 nan 0.000 0.499 524 G N 1.301 110.146 108.800 0.074 0.000 2.195 524 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.246 524 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.246 524 G C 0.394 175.419 174.900 0.209 0.000 0.984 524 G CA 0.436 45.588 45.100 0.086 0.000 0.633 524 G HN 0.408 nan 8.290 nan 0.000 0.525 525 Q N 1.007 120.917 119.800 0.182 0.000 2.330 525 Q HA 0.362 4.700 4.340 -0.003 0.000 0.279 525 Q C 0.673 176.844 176.000 0.285 0.000 1.024 525 Q CA -0.080 55.849 55.803 0.211 0.000 0.900 525 Q CB 0.095 28.902 28.738 0.115 0.000 1.221 525 Q HN 0.537 nan 8.270 nan 0.000 0.396 526 H N 3.814 122.976 119.070 0.154 0.000 2.897 526 H HA -0.004 4.550 4.556 -0.003 0.000 0.347 526 H C 0.105 175.373 175.328 -0.100 0.000 1.068 526 H CA 0.406 56.388 56.048 -0.109 0.000 1.426 526 H CB 0.702 30.402 29.762 -0.104 0.000 1.410 526 H HN 0.691 nan 8.280 nan 0.000 0.597 527 L N 3.529 124.404 121.223 -0.580 0.000 2.749 527 L HA 0.309 4.647 4.340 -0.003 0.000 0.242 527 L C 1.015 177.591 176.870 -0.491 0.000 1.103 527 L CA 0.580 55.216 54.840 -0.340 0.000 0.906 527 L CB 0.868 42.864 42.059 -0.105 0.000 1.228 527 L HN 0.923 nan 8.230 nan 0.000 0.517 528 G N -0.513 107.620 108.800 -1.112 0.000 2.347 528 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.341 528 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.341 528 G C -1.250 173.205 174.900 -0.740 0.000 1.287 528 G CA -0.714 43.857 45.100 -0.882 0.000 0.984 528 G HN -0.137 nan 8.290 nan 0.000 0.526 529 S N -0.528 114.757 115.700 -0.692 0.000 2.525 529 S HA 0.879 5.347 4.470 -0.003 0.000 0.290 529 S C -1.021 173.066 174.600 -0.856 0.000 1.152 529 S CA -0.305 57.614 58.200 -0.469 0.000 1.072 529 S CB 1.064 64.137 63.200 -0.212 0.000 1.027 529 S HN 0.573 nan 8.310 nan 0.000 0.500 530 F N 0.562 120.548 119.950 0.059 0.000 2.588 530 F HA 0.347 4.872 4.527 -0.003 0.000 0.310 530 F C -0.004 175.829 175.800 0.056 0.000 1.082 530 F CA -1.111 56.925 58.000 0.059 0.000 0.929 530 F CB 1.161 40.223 39.000 0.103 0.000 1.254 530 F HN 0.391 nan 8.300 nan 0.000 0.455 531 D N 3.296 123.811 120.400 0.192 0.000 2.317 531 D HA 0.240 4.878 4.640 -0.003 0.000 0.252 531 D C -1.941 174.430 176.300 0.117 0.000 1.174 531 D CA -2.040 52.036 54.000 0.126 0.000 0.866 531 D CB 1.966 42.808 40.800 0.071 0.000 1.127 531 D HN 0.147 nan 8.370 nan 0.000 0.467 532 P HA -0.101 nan 4.420 nan 0.000 0.217 532 P C 0.965 178.253 177.300 -0.020 0.000 1.150 532 P CA 1.333 64.452 63.100 0.031 0.000 0.832 532 P CB 0.337 32.076 31.700 0.064 0.000 0.787 533 K N -1.085 119.323 120.400 0.013 0.000 2.148 533 K HA -0.060 4.258 4.320 -0.003 0.000 0.204 533 K C 1.856 178.450 176.600 -0.010 0.000 1.050 533 K CA 1.976 58.260 56.287 -0.005 0.000 0.942 533 K CB -0.492 32.016 32.500 0.013 0.000 0.724 533 K HN 0.339 nan 8.250 nan 0.000 0.446 534 T N -5.157 109.400 114.554 0.005 0.000 2.989 534 T HA 0.234 4.583 4.350 -0.003 0.000 0.250 534 T C 1.430 176.133 174.700 0.006 0.000 0.981 534 T CA 0.564 62.666 62.100 0.004 0.000 0.980 534 T CB 0.929 69.807 68.868 0.016 0.000 1.133 534 T HN 0.254 nan 8.240 nan 0.000 0.489 535 G N 1.996 110.814 108.800 0.030 0.000 2.175 535 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.244 535 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.244 535 G C -0.122 174.870 174.900 0.153 0.000 0.982 535 G CA -0.139 44.988 45.100 0.045 0.000 0.641 535 G HN 0.648 nan 8.290 nan 0.000 0.527 536 N N 0.925 119.697 118.700 0.121 0.000 2.492 536 N HA 0.233 4.971 4.740 -0.003 0.000 0.260 536 N C 0.415 176.013 175.510 0.147 0.000 1.215 536 N CA 0.131 53.251 53.050 0.117 0.000 0.923 536 N CB 0.613 39.130 38.487 0.050 0.000 1.092 536 N HN 0.620 nan 8.380 nan 0.000 0.448 537 Q N 2.048 121.908 119.800 0.099 0.000 2.293 537 Q HA 0.089 4.427 4.340 -0.003 0.000 0.263 537 Q C 0.524 176.423 176.000 -0.168 0.000 1.002 537 Q CA -0.091 55.634 55.803 -0.129 0.000 0.910 537 Q CB 0.518 29.198 28.738 -0.096 0.000 1.185 537 Q HN 0.586 nan 8.270 nan 0.000 0.401 538 L N 2.988 124.059 121.223 -0.253 0.000 2.354 538 L HA 0.214 4.552 4.340 -0.003 0.000 0.212 538 L C 0.437 177.202 176.870 -0.174 0.000 1.091 538 L CA 0.725 55.468 54.840 -0.163 0.000 0.828 538 L CB 0.188 42.166 42.059 -0.134 0.000 0.973 538 L HN 0.505 nan 8.230 nan 0.000 0.461 539 K N -0.933 119.317 120.400 -0.250 0.000 2.532 539 K HA 0.458 4.777 4.320 -0.003 0.000 0.265 539 K C -0.474 175.978 176.600 -0.248 0.000 0.948 539 K CA -0.576 55.596 56.287 -0.192 0.000 0.842 539 K CB 2.343 34.756 32.500 -0.145 0.000 1.392 539 K HN -0.061 nan 8.250 nan 0.000 0.436 540 G N 1.279 109.982 108.800 -0.162 0.000 2.563 540 G HA2 0.382 4.340 3.960 -0.003 0.000 0.283 540 G HA3 0.382 4.340 3.960 -0.003 0.000 0.283 540 G C -2.550 172.255 174.900 -0.159 0.000 1.309 540 G CA -1.125 43.880 45.100 -0.158 0.000 1.022 540 G HN 0.232 nan 8.290 nan 0.000 0.501 541 P HA 0.122 nan 4.420 nan 0.000 0.267 541 P C -0.891 176.439 177.300 0.050 0.000 1.205 541 P CA 0.137 63.169 63.100 -0.113 0.000 0.765 541 P CB 0.801 32.458 31.700 -0.073 0.000 0.828 542 D N 4.334 124.889 120.400 0.259 0.000 2.414 542 D HA 0.214 4.852 4.640 -0.003 0.000 0.232 542 D C -1.824 174.557 176.300 0.135 0.000 1.070 542 D CA -2.514 51.591 54.000 0.174 0.000 0.839 542 D CB 1.205 42.085 40.800 0.133 0.000 1.079 542 D HN 0.051 nan 8.370 nan 0.000 0.521 543 P HA -0.105 nan 4.420 nan 0.000 0.219 543 P C 0.784 178.119 177.300 0.058 0.000 1.146 543 P CA 1.173 64.310 63.100 0.061 0.000 0.808 543 P CB 0.354 32.076 31.700 0.037 0.000 0.779 544 K N -0.935 119.491 120.400 0.044 0.000 2.288 544 K HA -0.014 4.304 4.320 -0.003 0.000 0.201 544 K C 0.891 177.513 176.600 0.037 0.000 1.048 544 K CA 0.609 56.914 56.287 0.030 0.000 0.956 544 K CB -0.091 32.418 32.500 0.014 0.000 0.746 544 K HN 0.166 nan 8.250 nan 0.000 0.461 545 R N 1.450 121.977 120.500 0.045 0.000 2.404 545 R HA 0.194 4.532 4.340 -0.003 0.000 0.291 545 R C -0.542 175.870 176.300 0.187 0.000 1.025 545 R CA -0.462 55.676 56.100 0.063 0.000 0.991 545 R CB 0.951 31.183 30.300 -0.114 0.000 1.053 545 R HN 0.227 nan 8.270 nan 0.000 0.479 546 N N 0.378 119.201 118.700 0.205 0.000 3.265 546 N HA 0.139 4.877 4.740 -0.003 0.000 0.235 546 N C -0.779 174.753 175.510 0.036 0.000 1.343 546 N CA -0.877 52.293 53.050 0.201 0.000 0.904 546 N CB 0.724 39.277 38.487 0.110 0.000 1.492 546 N HN 0.532 nan 8.380 nan 0.000 0.504 547 I N -2.997 117.521 120.570 -0.086 0.000 3.658 547 I HA 0.401 4.569 4.170 -0.003 0.000 0.328 547 I C 1.263 177.302 176.117 -0.131 0.000 1.567 547 I CA -0.742 60.474 61.300 -0.140 0.000 1.078 547 I CB 0.505 38.312 38.000 -0.323 0.000 1.267 547 I HN 0.612 nan 8.210 nan 0.000 0.495 548 K N 2.573 122.905 120.400 -0.114 0.000 2.113 548 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 548 K C 1.995 178.479 176.600 -0.194 0.000 1.047 548 K CA 1.779 58.002 56.287 -0.107 0.000 0.928 548 K CB 0.017 32.473 32.500 -0.073 0.000 0.716 548 K HN 0.437 nan 8.250 nan 0.000 0.446 549 K N -0.408 119.763 120.400 -0.382 0.000 2.442 549 K HA -0.148 4.170 4.320 -0.003 0.000 0.198 549 K C -0.137 176.069 176.600 -0.656 0.000 1.044 549 K CA 1.022 56.955 56.287 -0.591 0.000 0.948 549 K CB 0.137 32.117 32.500 -0.867 0.000 0.762 549 K HN 0.247 nan 8.250 nan 0.000 0.472 550 Y N -0.042 120.226 120.300 -0.054 0.000 2.666 550 Y HA 0.296 4.844 4.550 -0.003 0.000 0.264 550 Y C -0.744 175.122 175.900 -0.057 0.000 1.054 550 Y CA -1.062 57.004 58.100 -0.057 0.000 1.121 550 Y CB 0.386 38.801 38.460 -0.075 0.000 1.190 550 Y HN -0.142 nan 8.280 nan 0.000 0.587 551 L N 0.000 121.243 121.223 0.034 0.000 2.949 551 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 551 L CA 0.000 54.851 54.840 0.018 0.000 0.813 551 L CB 0.000 42.081 42.059 0.036 0.000 0.961 551 L HN 0.000 nan 8.230 nan 0.000 0.502