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 3jyh_1_B DATA FIRST_RESID 28 DATA SEQUENCE DPGFQERFFQ QRLDHFNFER FGNKTFPQRF LVSDRFWVRG EGPIFFYTGN DATA SEQUENCE EGDVWAFANN SAFVAELAAE RGALLVFAEH RYYGKSLPFG AQSTQRGHTE DATA SEQUENCE LLTVEQALAD FAELLRALRR DLGAQDAPAI AFGGSYGGML SAYLRMKYPH DATA SEQUENCE LVAGALAASA PVLAVAGLGD SNQFFRDVTA DFEGQSPKcT QGVREAFRQI DATA SEQUENCE KDLFLQGAYD TVRWEFGTcQ PLSDEKDLTQ LFMFARNAFT VLAMMDYPYP DATA SEQUENCE TDFLGPLPAN PVKVGcDRLL SEAQRITGLR ALAGLVYNAS GSEHcYDIYR DATA SEQUENCE LYHScADPTG cGTGPDARAW DYQAcTEINL TFASNNVTDM FPDLPFTDEL DATA SEQUENCE RQRYcLDTWG VWPRPDWLLT SFWGGDLRAA SNIIFSNGNL DPWAGGGIRR DATA SEQUENCE NLSASVIAVT IQGGAHHLDL RASHPEDPAS VVEARKLEAT IIGEWVKAAR DATA SEQUENCE RE 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.221 176.300 -0.132 0.000 2.045 28 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 28 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 29 P HA 0.261 nan 4.420 nan 0.000 0.221 29 P C 1.286 178.234 177.300 -0.585 0.000 1.145 29 P CA 1.856 64.642 63.100 -0.523 0.000 0.795 29 P CB 0.223 31.351 31.700 -0.953 0.000 0.775 30 G N -0.816 107.734 108.800 -0.417 0.000 2.326 30 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.286 30 G HA3 -0.246 3.706 3.960 -0.013 0.000 0.286 30 G C -0.270 174.513 174.900 -0.195 0.000 1.096 30 G CA -0.753 44.208 45.100 -0.231 0.000 1.003 30 G HN 0.124 nan 8.290 nan 0.000 0.503 31 F N 0.367 120.319 119.950 0.004 0.000 2.578 31 F HA 0.348 4.868 4.527 -0.013 0.000 0.376 31 F C 1.273 177.087 175.800 0.024 0.000 1.085 31 F CA 0.244 58.218 58.000 -0.044 0.000 1.260 31 F CB 0.766 39.642 39.000 -0.206 0.000 1.095 31 F HN 0.265 nan 8.300 nan 0.000 0.573 32 Q N 1.953 121.838 119.800 0.143 0.000 2.278 32 Q HA 0.200 4.532 4.340 -0.013 0.000 0.257 32 Q C -0.150 175.817 176.000 -0.054 0.000 0.928 32 Q CA -0.927 54.912 55.803 0.059 0.000 0.932 32 Q CB 1.575 30.316 28.738 0.005 0.000 1.221 32 Q HN 0.656 nan 8.270 nan 0.000 0.434 33 E N 2.542 122.735 120.200 -0.011 0.000 2.180 33 E HA 0.205 4.548 4.350 -0.013 0.000 0.283 33 E C -0.405 176.015 176.600 -0.300 0.000 1.061 33 E CA -0.321 55.981 56.400 -0.165 0.000 0.861 33 E CB 0.427 30.174 29.700 0.078 0.000 1.056 33 E HN 0.305 nan 8.360 nan 0.000 0.407 34 R N 3.231 123.322 120.500 -0.683 0.000 2.912 34 R HA 0.513 4.845 4.340 -0.013 0.000 0.262 34 R C -0.969 174.842 176.300 -0.815 0.000 1.057 34 R CA -0.780 54.921 56.100 -0.665 0.000 0.981 34 R CB 0.976 30.749 30.300 -0.878 0.000 1.201 34 R HN 0.435 nan 8.270 nan 0.000 0.484 35 F N 0.257 120.135 119.950 -0.120 0.000 2.551 35 F HA 0.467 4.987 4.527 -0.013 0.000 0.316 35 F C -0.332 175.683 175.800 0.358 0.000 1.089 35 F CA -0.891 57.176 58.000 0.112 0.000 0.915 35 F CB 1.665 40.695 39.000 0.049 0.000 1.186 35 F HN 0.263 nan 8.300 nan 0.000 0.456 36 F N 2.819 122.997 119.950 0.379 0.000 2.482 36 F HA 0.432 4.951 4.527 -0.013 0.000 0.331 36 F C -0.345 175.463 175.800 0.014 0.000 1.115 36 F CA -0.861 57.260 58.000 0.202 0.000 0.955 36 F CB 1.283 40.344 39.000 0.101 0.000 1.136 36 F HN 0.303 nan 8.300 nan 0.000 0.452 37 Q N 5.019 124.427 119.800 -0.654 0.000 2.348 37 Q HA 0.078 4.410 4.340 -0.013 0.000 0.251 37 Q C -0.720 174.671 176.000 -1.015 0.000 1.113 37 Q CA 0.023 55.433 55.803 -0.655 0.000 0.902 37 Q CB 0.923 29.425 28.738 -0.393 0.000 1.333 37 Q HN 0.670 nan 8.270 nan 0.000 0.457 38 Q N 2.250 121.548 119.800 -0.836 0.000 2.245 38 Q HA 0.252 4.584 4.340 -0.013 0.000 0.256 38 Q C -0.689 175.068 176.000 -0.406 0.000 0.942 38 Q CA -0.462 54.952 55.803 -0.648 0.000 0.896 38 Q CB 0.961 29.299 28.738 -0.668 0.000 1.272 38 Q HN 0.335 nan 8.270 nan 0.000 0.442 39 R N 3.621 123.976 120.500 -0.243 0.000 2.570 39 R HA 0.027 4.359 4.340 -0.013 0.000 0.277 39 R C 0.758 176.960 176.300 -0.164 0.000 1.039 39 R CA 0.115 56.061 56.100 -0.255 0.000 1.065 39 R CB 0.353 30.395 30.300 -0.431 0.000 0.964 39 R HN 0.807 nan 8.270 nan 0.000 0.428 40 L N 0.898 122.072 121.223 -0.082 0.000 2.046 40 L HA -0.134 4.198 4.340 -0.013 0.000 0.208 40 L C 0.807 177.562 176.870 -0.192 0.000 1.077 40 L CA 1.325 56.083 54.840 -0.136 0.000 0.747 40 L CB -0.084 41.807 42.059 -0.280 0.000 0.896 40 L HN 0.591 nan 8.230 nan 0.000 0.432 41 D N -1.984 118.300 120.400 -0.193 0.000 2.476 41 D HA 0.123 4.755 4.640 -0.013 0.000 0.251 41 D C 0.632 176.789 176.300 -0.239 0.000 1.291 41 D CA -0.330 53.628 54.000 -0.071 0.000 0.939 41 D CB 0.803 41.709 40.800 0.178 0.000 1.221 41 D HN 0.076 nan 8.370 nan 0.000 0.567 42 H N 2.747 121.726 119.070 -0.151 0.000 2.529 42 H HA 0.032 4.580 4.556 -0.013 0.000 0.277 42 H C 0.570 175.517 175.328 -0.635 0.000 0.999 42 H CA 0.707 56.460 56.048 -0.492 0.000 1.256 42 H CB 0.701 30.038 29.762 -0.709 0.000 1.402 42 H HN 0.385 nan 8.280 nan 0.000 0.566 43 F N -0.356 119.693 119.950 0.165 0.000 2.682 43 F HA 0.204 4.723 4.527 -0.014 0.000 0.308 43 F C 0.705 176.634 175.800 0.214 0.000 1.093 43 F CA -0.271 57.847 58.000 0.197 0.000 1.244 43 F CB 0.675 39.791 39.000 0.193 0.000 1.052 43 F HN -0.044 nan 8.300 nan 0.000 0.573 44 N N -0.183 118.685 118.700 0.279 0.000 2.454 44 N HA 0.151 4.884 4.740 -0.013 0.000 0.291 44 N C -0.348 175.295 175.510 0.222 0.000 1.079 44 N CA -0.359 52.869 53.050 0.296 0.000 0.893 44 N CB 0.781 39.420 38.487 0.253 0.000 1.512 44 N HN 0.023 nan 8.380 nan 0.000 0.497 45 F N 1.478 121.482 119.950 0.091 0.000 2.780 45 F HA 0.194 4.713 4.527 -0.013 0.000 0.299 45 F C 1.749 177.582 175.800 0.054 0.000 1.146 45 F CA 0.482 58.522 58.000 0.067 0.000 1.428 45 F CB 0.704 39.735 39.000 0.052 0.000 1.115 45 F HN 0.499 nan 8.300 nan 0.000 0.583 46 E N -0.853 119.466 120.200 0.198 0.000 2.288 46 E HA 0.026 4.368 4.350 -0.013 0.000 0.200 46 E C 2.103 178.702 176.600 -0.002 0.000 0.880 46 E CA -0.295 56.163 56.400 0.097 0.000 0.971 46 E CB 0.019 29.763 29.700 0.074 0.000 0.954 46 E HN -0.028 nan 8.360 nan 0.000 0.489 47 R N 0.449 120.916 120.500 -0.054 0.000 2.105 47 R HA -0.082 4.250 4.340 -0.013 0.000 0.239 47 R C 0.677 176.589 176.300 -0.646 0.000 1.135 47 R CA 1.360 57.260 56.100 -0.333 0.000 0.967 47 R CB -0.064 30.045 30.300 -0.318 0.000 0.861 47 R HN 0.149 nan 8.270 nan 0.000 0.442 48 F N -0.764 119.232 119.950 0.077 0.000 2.764 48 F HA 0.287 4.806 4.527 -0.013 0.000 0.310 48 F C 1.524 177.345 175.800 0.036 0.000 1.124 48 F CA 0.103 58.147 58.000 0.074 0.000 1.252 48 F CB 0.286 39.345 39.000 0.098 0.000 1.010 48 F HN 0.151 nan 8.300 nan 0.000 0.518 49 G N 1.720 110.586 108.800 0.111 0.000 2.686 49 G HA2 -0.490 3.462 3.960 -0.013 0.000 0.359 49 G HA3 -0.490 3.462 3.960 -0.013 0.000 0.359 49 G C 1.172 176.107 174.900 0.059 0.000 1.222 49 G CA 1.403 46.552 45.100 0.082 0.000 0.956 49 G HN 0.388 nan 8.290 nan 0.000 0.565 50 N N 1.325 120.055 118.700 0.050 0.000 2.230 50 N HA 0.155 4.887 4.740 -0.013 0.000 0.202 50 N C 0.568 176.081 175.510 0.006 0.000 1.119 50 N CA 0.341 53.399 53.050 0.014 0.000 0.851 50 N CB 0.078 38.576 38.487 0.020 0.000 0.990 50 N HN 0.581 nan 8.380 nan 0.000 0.497 51 K N -0.126 120.303 120.400 0.049 0.000 2.336 51 K HA 0.144 4.456 4.320 -0.013 0.000 0.262 51 K C 0.343 176.939 176.600 -0.006 0.000 0.992 51 K CA 0.305 56.621 56.287 0.048 0.000 0.927 51 K CB 0.475 33.051 32.500 0.127 0.000 0.956 51 K HN 0.140 nan 8.250 nan 0.000 0.495 52 T N -1.409 113.135 114.554 -0.018 0.000 2.883 52 T HA 0.694 5.036 4.350 -0.013 0.000 0.296 52 T C -0.836 173.876 174.700 0.020 0.000 1.117 52 T CA -1.052 61.011 62.100 -0.062 0.000 1.006 52 T CB 0.894 69.660 68.868 -0.171 0.000 1.191 52 T HN 0.553 nan 8.240 nan 0.000 0.508 53 F N -1.453 118.387 119.950 -0.184 0.000 2.613 53 F HA 0.846 5.365 4.527 -0.013 0.000 0.310 53 F C -3.325 172.426 175.800 -0.082 0.000 1.085 53 F CA -3.034 54.870 58.000 -0.159 0.000 0.945 53 F CB 1.196 40.053 39.000 -0.238 0.000 1.298 53 F HN 0.361 nan 8.300 nan 0.000 0.455 54 P HA 0.154 nan 4.420 nan 0.000 0.282 54 P C -1.505 175.851 177.300 0.092 0.000 1.274 54 P CA -0.090 62.990 63.100 -0.034 0.000 0.770 54 P CB 1.321 33.020 31.700 -0.001 0.000 0.867 55 Q N 3.438 123.228 119.800 -0.018 0.000 2.314 55 Q HA 0.277 4.609 4.340 -0.013 0.000 0.259 55 Q C -0.255 175.913 176.000 0.280 0.000 0.951 55 Q CA -0.893 55.002 55.803 0.154 0.000 0.909 55 Q CB 0.993 29.765 28.738 0.057 0.000 1.236 55 Q HN 0.292 nan 8.270 nan 0.000 0.444 56 R N 3.939 124.525 120.500 0.143 0.000 2.438 56 R HA 0.325 4.658 4.340 -0.013 0.000 0.287 56 R C -1.135 175.133 176.300 -0.053 0.000 1.077 56 R CA 0.035 55.929 56.100 -0.344 0.000 1.034 56 R CB 0.374 30.421 30.300 -0.422 0.000 0.993 56 R HN 0.560 nan 8.270 nan 0.000 0.459 57 F N 2.300 122.052 119.950 -0.330 0.000 2.613 57 F HA 0.532 5.051 4.527 -0.012 0.000 0.310 57 F C -1.847 173.750 175.800 -0.338 0.000 1.085 57 F CA -1.374 56.463 58.000 -0.271 0.000 0.945 57 F CB 1.265 40.158 39.000 -0.178 0.000 1.298 57 F HN 0.155 nan 8.300 nan 0.000 0.455 58 L N 3.628 124.641 121.223 -0.350 0.000 2.329 58 L HA 0.845 5.177 4.340 -0.013 0.000 0.279 58 L C -0.864 175.932 176.870 -0.123 0.000 1.014 58 L CA -1.342 53.204 54.840 -0.490 0.000 0.814 58 L CB 1.714 43.152 42.059 -1.036 0.000 1.257 58 L HN 0.741 nan 8.230 nan 0.000 0.424 59 V N 1.881 121.810 119.914 0.024 0.000 2.841 59 V HA 0.700 4.813 4.120 -0.013 0.000 0.310 59 V C -1.000 175.214 176.094 0.201 0.000 1.090 59 V CA -0.065 62.341 62.300 0.177 0.000 0.930 59 V CB 2.419 34.346 31.823 0.175 0.000 1.014 59 V HN 0.800 nan 8.190 nan 0.000 0.425 60 S N 3.240 119.023 115.700 0.139 0.000 2.677 60 S HA 0.472 4.934 4.470 -0.013 0.000 0.283 60 S C -0.416 174.140 174.600 -0.075 0.000 1.159 60 S CA -0.111 58.048 58.200 -0.067 0.000 1.001 60 S CB 1.490 64.479 63.200 -0.351 0.000 1.032 60 S HN 1.018 nan 8.310 nan 0.000 0.487 61 D N 3.835 124.200 120.400 -0.058 0.000 2.368 61 D HA 0.083 4.715 4.640 -0.013 0.000 0.218 61 D C 1.348 177.619 176.300 -0.049 0.000 1.112 61 D CA -0.396 53.632 54.000 0.047 0.000 0.834 61 D CB -0.079 40.852 40.800 0.219 0.000 0.953 61 D HN 0.567 nan 8.370 nan 0.000 0.505 62 R N 0.006 120.320 120.500 -0.310 0.000 2.113 62 R HA -0.194 4.138 4.340 -0.013 0.000 0.244 62 R C 0.607 176.621 176.300 -0.475 0.000 1.142 62 R CA 1.669 57.441 56.100 -0.547 0.000 0.953 62 R CB -0.242 29.441 30.300 -1.028 0.000 0.860 62 R HN 0.192 nan 8.270 nan 0.000 0.438 63 F N -2.264 117.690 119.950 0.007 0.000 2.695 63 F HA 0.164 4.683 4.527 -0.013 0.000 0.303 63 F C 0.269 176.116 175.800 0.078 0.000 1.091 63 F CA -0.897 57.106 58.000 0.006 0.000 1.300 63 F CB -0.191 38.783 39.000 -0.043 0.000 1.071 63 F HN 0.047 nan 8.300 nan 0.000 0.578 64 W N 2.292 123.597 121.300 0.008 0.000 2.419 64 W HA 0.441 5.093 4.660 -0.013 0.000 0.312 64 W C -0.549 175.956 176.519 -0.024 0.000 1.323 64 W CA -1.075 56.257 57.345 -0.022 0.000 1.293 64 W CB 0.536 29.974 29.460 -0.037 0.000 1.324 64 W HN -0.361 nan 8.180 nan 0.000 0.512 65 V N 8.288 128.103 119.914 -0.165 0.000 2.299 65 V HA 0.271 4.383 4.120 -0.013 0.000 0.255 65 V C 1.124 176.813 176.094 -0.676 0.000 1.100 65 V CA -0.429 61.680 62.300 -0.319 0.000 0.938 65 V CB -1.118 30.623 31.823 -0.136 0.000 1.139 65 V HN 0.502 nan 8.190 nan 0.000 0.490 66 R N 2.937 122.811 120.500 -1.044 0.000 2.538 66 R HA 0.425 4.757 4.340 -0.013 0.000 0.282 66 R C 1.594 177.571 176.300 -0.538 0.000 1.009 66 R CA 0.729 56.074 56.100 -1.259 0.000 1.063 66 R CB -0.829 28.803 30.300 -1.112 0.000 0.945 66 R HN 1.860 nan 8.270 nan 0.000 0.414 67 G N -0.976 107.628 108.800 -0.326 0.000 2.241 67 G HA2 -0.152 3.801 3.960 -0.013 0.000 0.244 67 G HA3 -0.152 3.801 3.960 -0.013 0.000 0.244 67 G C 0.908 175.768 174.900 -0.066 0.000 0.998 67 G CA 1.221 46.244 45.100 -0.128 0.000 0.621 67 G HN 1.671 nan 8.290 nan 0.000 0.519 68 E N -0.218 119.931 120.200 -0.085 0.000 2.406 68 E HA 0.591 4.934 4.350 -0.013 0.000 0.204 68 E C 1.786 178.406 176.600 0.034 0.000 0.820 68 E CA 1.257 57.642 56.400 -0.025 0.000 1.136 68 E CB -0.429 29.241 29.700 -0.049 0.000 1.129 68 E HN 1.734 nan 8.360 nan 0.000 0.530 69 G N 2.252 111.086 108.800 0.057 0.000 2.503 69 G HA2 0.502 4.454 3.960 -0.013 0.000 0.257 69 G HA3 0.502 4.454 3.960 -0.013 0.000 0.257 69 G C -2.161 172.886 174.900 0.245 0.000 1.214 69 G CA -0.297 44.895 45.100 0.152 0.000 0.839 69 G HN 0.250 nan 8.290 nan 0.000 0.559 70 P HA 0.362 nan 4.420 nan 0.000 0.293 70 P C -0.421 176.865 177.300 -0.023 0.000 1.304 70 P CA -0.576 62.580 63.100 0.093 0.000 0.767 70 P CB 1.355 33.149 31.700 0.158 0.000 1.247 71 I N -0.060 120.532 120.570 0.036 0.000 2.339 71 I HA 0.252 4.414 4.170 -0.013 0.000 0.290 71 I C -0.198 176.118 176.117 0.332 0.000 0.994 71 I CA -0.651 60.642 61.300 -0.012 0.000 1.191 71 I CB 0.488 38.455 38.000 -0.055 0.000 1.343 71 I HN 0.049 nan 8.210 nan 0.000 0.458 72 F N 6.667 126.632 119.950 0.024 0.000 2.391 72 F HA 0.332 4.852 4.527 -0.013 0.000 0.359 72 F C -0.289 175.534 175.800 0.038 0.000 1.122 72 F CA -1.175 56.876 58.000 0.085 0.000 1.120 72 F CB 0.773 39.686 39.000 -0.144 0.000 1.142 72 F HN 0.227 nan 8.300 nan 0.000 0.483 73 F N 5.396 125.411 119.950 0.108 0.000 2.434 73 F HA 0.330 4.850 4.527 -0.012 0.000 0.355 73 F C -1.084 174.549 175.800 -0.279 0.000 1.115 73 F CA -1.049 56.866 58.000 -0.142 0.000 1.010 73 F CB 0.628 39.516 39.000 -0.187 0.000 1.234 73 F HN 0.385 nan 8.300 nan 0.000 0.439 74 Y N 5.317 125.107 120.300 -0.851 0.000 2.436 74 Y HA 0.216 4.759 4.550 -0.012 0.000 0.343 74 Y C 0.620 175.927 175.900 -0.988 0.000 1.008 74 Y CA -0.449 57.075 58.100 -0.959 0.000 1.241 74 Y CB 0.800 38.232 38.460 -1.714 0.000 1.153 74 Y HN 0.633 nan 8.280 nan 0.000 0.521 75 T N 3.451 117.434 114.554 -0.951 0.000 2.987 75 T HA 0.346 4.689 4.350 -0.013 0.000 0.288 75 T C 0.700 174.985 174.700 -0.692 0.000 0.981 75 T CA -0.476 60.970 62.100 -1.091 0.000 1.031 75 T CB -0.141 68.233 68.868 -0.823 0.000 0.976 75 T HN 0.909 nan 8.240 nan 0.000 0.612 76 G N 4.070 112.676 108.800 -0.324 0.000 2.414 76 G HA2 0.279 4.231 3.960 -0.013 0.000 0.236 76 G HA3 0.279 4.231 3.960 -0.013 0.000 0.236 76 G C 0.450 175.352 174.900 0.003 0.000 1.293 76 G CA -0.720 44.392 45.100 0.020 0.000 0.869 76 G HN 0.855 nan 8.290 nan 0.000 0.556 77 N N 0.584 119.033 118.700 -0.419 0.000 2.948 77 N HA 0.117 4.849 4.740 -0.013 0.000 0.323 77 N C 0.558 175.930 175.510 -0.229 0.000 1.374 77 N CA -0.594 52.269 53.050 -0.312 0.000 0.765 77 N CB 0.191 38.410 38.487 -0.447 0.000 1.152 77 N HN 0.508 nan 8.380 nan 0.000 0.528 78 E N 0.351 120.352 120.200 -0.333 0.000 2.515 78 E HA 0.332 4.674 4.350 -0.013 0.000 0.315 78 E C -0.114 176.252 176.600 -0.390 0.000 1.523 78 E CA -0.473 55.343 56.400 -0.972 0.000 1.704 78 E CB -0.974 28.305 29.700 -0.702 0.000 1.395 78 E HN 0.644 nan 8.360 nan 0.000 0.490 79 G N 0.452 109.226 108.800 -0.043 0.000 2.428 79 G HA2 0.032 3.985 3.960 -0.013 0.000 0.304 79 G HA3 0.032 3.985 3.960 -0.013 0.000 0.304 79 G C -1.535 173.474 174.900 0.181 0.000 1.303 79 G CA -0.836 44.340 45.100 0.126 0.000 0.825 79 G HN 0.149 nan 8.290 nan 0.000 0.484 80 D N 0.070 120.494 120.400 0.041 0.000 2.531 80 D HA 0.007 4.639 4.640 -0.013 0.000 0.239 80 D C 1.616 177.868 176.300 -0.080 0.000 1.144 80 D CA 0.278 54.309 54.000 0.051 0.000 0.869 80 D CB 1.713 42.539 40.800 0.043 0.000 1.160 80 D HN 0.236 nan 8.370 nan 0.000 0.484 81 V N 5.414 125.368 119.914 0.067 0.000 2.594 81 V HA -0.199 3.913 4.120 -0.013 0.000 0.253 81 V C 1.500 177.455 176.094 -0.232 0.000 1.069 81 V CA 1.379 63.703 62.300 0.041 0.000 1.082 81 V CB -0.479 31.322 31.823 -0.036 0.000 0.680 81 V HN 0.651 nan 8.190 nan 0.000 0.469 82 W N -0.069 121.109 121.300 -0.202 0.000 2.402 82 W HA -0.010 4.642 4.660 -0.012 0.000 0.286 82 W C 2.554 178.910 176.519 -0.271 0.000 1.221 82 W CA 1.344 58.533 57.345 -0.260 0.000 1.257 82 W CB -0.459 28.897 29.460 -0.174 0.000 1.120 82 W HN 0.288 nan 8.180 nan 0.000 0.551 83 A N -0.095 122.659 122.820 -0.109 0.000 1.908 83 A HA -0.199 4.113 4.320 -0.013 0.000 0.218 83 A C 1.647 179.116 177.584 -0.192 0.000 1.181 83 A CA 1.623 53.540 52.037 -0.201 0.000 0.627 83 A CB -1.138 17.618 19.000 -0.406 0.000 0.818 83 A HN 0.274 nan 8.150 nan 0.000 0.445 84 F N 0.043 119.984 119.950 -0.016 0.000 2.163 84 F HA 0.075 4.594 4.527 -0.012 0.000 0.297 84 F C 2.801 178.384 175.800 -0.362 0.000 1.094 84 F CA 0.398 58.272 58.000 -0.211 0.000 1.290 84 F CB -1.094 37.615 39.000 -0.485 0.000 1.017 84 F HN 0.235 nan 8.300 nan 0.000 0.483 85 A N 0.630 123.139 122.820 -0.519 0.000 1.908 85 A HA -0.215 4.097 4.320 -0.013 0.000 0.218 85 A C 2.046 179.435 177.584 -0.325 0.000 1.181 85 A CA 2.073 53.477 52.037 -1.055 0.000 0.627 85 A CB -0.882 17.235 19.000 -1.472 0.000 0.818 85 A HN 0.352 nan 8.150 nan 0.000 0.445 86 N N 0.296 118.938 118.700 -0.096 0.000 2.309 86 N HA -0.062 4.670 4.740 -0.013 0.000 0.182 86 N C 0.975 176.501 175.510 0.027 0.000 1.018 86 N CA 1.070 54.140 53.050 0.033 0.000 0.876 86 N CB -0.281 38.254 38.487 0.081 0.000 0.972 86 N HN 0.531 nan 8.380 nan 0.000 0.434 87 N N -0.860 117.840 118.700 0.001 0.000 2.184 87 N HA 0.130 4.862 4.740 -0.013 0.000 0.206 87 N C -0.376 175.104 175.510 -0.050 0.000 1.151 87 N CA 0.150 53.169 53.050 -0.051 0.000 0.878 87 N CB 0.681 39.056 38.487 -0.187 0.000 1.014 87 N HN -0.087 nan 8.380 nan 0.000 0.512 88 S N 0.634 116.348 115.700 0.024 0.000 2.457 88 S HA 0.307 4.769 4.470 -0.013 0.000 0.237 88 S C 1.305 176.001 174.600 0.159 0.000 1.213 88 S CA -0.427 57.841 58.200 0.114 0.000 1.218 88 S CB 0.692 64.001 63.200 0.181 0.000 0.922 88 S HN 0.299 nan 8.310 nan 0.000 0.488 89 A N 0.810 123.700 122.820 0.118 0.000 2.084 89 A HA -0.131 4.181 4.320 -0.013 0.000 0.221 89 A C 1.584 179.253 177.584 0.143 0.000 1.161 89 A CA 1.258 53.366 52.037 0.119 0.000 0.653 89 A CB -0.678 nan 19.000 nan 0.000 0.802 89 A HN 0.646 nan 8.150 nan 0.000 0.457 90 F N 0.749 120.710 119.950 0.019 0.000 2.269 90 F HA -0.122 4.397 4.527 -0.014 0.000 0.301 90 F C 2.001 177.778 175.800 -0.039 0.000 1.082 90 F CA 1.538 59.535 58.000 -0.004 0.000 1.360 90 F CB -0.320 38.684 39.000 0.007 0.000 1.041 90 F HN 0.039 nan 8.300 nan 0.000 0.512 91 V N 0.624 120.394 119.914 -0.239 0.000 2.307 91 V HA -0.264 3.848 4.120 -0.013 0.000 0.245 91 V C 2.821 178.765 176.094 -0.250 0.000 1.045 91 V CA 1.782 63.766 62.300 -0.527 0.000 1.024 91 V CB -1.749 29.797 31.823 -0.462 0.000 0.651 91 V HN 0.439 nan 8.190 nan 0.000 0.449 92 A N -0.409 122.391 122.820 -0.034 0.000 1.898 92 A HA -0.232 4.081 4.320 -0.013 0.000 0.216 92 A C 2.197 179.642 177.584 -0.231 0.000 1.181 92 A CA 1.821 53.866 52.037 0.013 0.000 0.620 92 A CB -0.494 18.585 19.000 0.132 0.000 0.819 92 A HN 0.600 nan 8.150 nan 0.000 0.442 93 E N -0.896 119.187 120.200 -0.195 0.000 2.085 93 E HA -0.204 4.138 4.350 -0.013 0.000 0.194 93 E C 1.909 178.341 176.600 -0.280 0.000 0.994 93 E CA 1.302 57.568 56.400 -0.223 0.000 0.801 93 E CB -0.207 29.469 29.700 -0.040 0.000 0.743 93 E HN 0.483 nan 8.360 nan 0.000 0.453 94 L N 0.589 121.608 121.223 -0.339 0.000 2.109 94 L HA -0.054 4.278 4.340 -0.013 0.000 0.207 94 L C 2.141 178.988 176.870 -0.038 0.000 1.086 94 L CA 1.733 56.439 54.840 -0.222 0.000 0.760 94 L CB -0.581 41.197 42.059 -0.469 0.000 0.910 94 L HN 0.033 nan 8.230 nan 0.000 0.437 95 A N -0.355 122.425 122.820 -0.068 0.000 1.883 95 A HA -0.204 4.109 4.320 -0.013 0.000 0.217 95 A C 2.478 179.830 177.584 -0.387 0.000 1.186 95 A CA 2.037 53.922 52.037 -0.254 0.000 0.624 95 A CB -1.230 17.729 19.000 -0.068 0.000 0.822 95 A HN 0.549 nan 8.150 nan 0.000 0.444 96 A N -0.588 121.745 122.820 -0.811 0.000 1.908 96 A HA -0.175 4.138 4.320 -0.013 0.000 0.218 96 A C 2.166 179.537 177.584 -0.354 0.000 1.181 96 A CA 2.430 53.873 52.037 -0.990 0.000 0.627 96 A CB -0.838 17.459 19.000 -1.171 0.000 0.818 96 A HN 0.718 nan 8.150 nan 0.000 0.445 97 E N -0.647 119.404 120.200 -0.248 0.000 2.152 97 E HA -0.092 4.250 4.350 -0.013 0.000 0.192 97 E C 1.965 178.522 176.600 -0.071 0.000 0.983 97 E CA 1.272 57.602 56.400 -0.117 0.000 0.818 97 E CB -0.292 29.365 29.700 -0.072 0.000 0.758 97 E HN 0.570 nan 8.360 nan 0.000 0.467 98 R N -1.470 118.978 120.500 -0.087 0.000 2.397 98 R HA 0.405 4.737 4.340 -0.013 0.000 0.241 98 R C 1.586 177.834 176.300 -0.086 0.000 0.914 98 R CA 0.530 56.596 56.100 -0.058 0.000 1.071 98 R CB -0.002 30.301 30.300 0.005 0.000 1.116 98 R HN 0.790 nan 8.270 nan 0.000 0.524 99 G N 0.582 109.337 108.800 -0.074 0.000 2.246 99 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.273 99 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.273 99 G C 0.156 175.091 174.900 0.058 0.000 1.055 99 G CA 0.232 45.341 45.100 0.015 0.000 0.851 99 G HN 0.804 nan 8.290 nan 0.000 0.500 100 A N -0.729 122.005 122.820 -0.144 0.000 2.293 100 A HA 0.838 5.150 4.320 -0.013 0.000 0.302 100 A C 0.311 177.814 177.584 -0.135 0.000 1.119 100 A CA -0.418 51.418 52.037 -0.336 0.000 0.823 100 A CB 1.183 19.361 19.000 -1.371 0.000 1.097 100 A HN 1.568 nan 8.150 nan 0.000 0.491 101 L N 1.620 122.606 121.223 -0.394 0.000 2.349 101 L HA 0.506 4.838 4.340 -0.013 0.000 0.275 101 L C -0.719 176.027 176.870 -0.206 0.000 1.115 101 L CA 0.241 54.776 54.840 -0.508 0.000 0.820 101 L CB 0.361 41.686 42.059 -1.224 0.000 1.135 101 L HN 0.569 nan 8.230 nan 0.000 0.445 102 L N 5.831 127.038 121.223 -0.026 0.000 2.296 102 L HA 0.620 4.952 4.340 -0.013 0.000 0.286 102 L C -0.955 176.026 176.870 0.185 0.000 1.023 102 L CA -0.609 54.329 54.840 0.164 0.000 0.812 102 L CB 1.764 44.034 42.059 0.352 0.000 1.223 102 L HN 0.368 nan 8.230 nan 0.000 0.421 103 V N 3.891 123.867 119.914 0.103 0.000 2.569 103 V HA 0.392 4.505 4.120 -0.013 0.000 0.301 103 V C -0.853 175.086 176.094 -0.259 0.000 1.044 103 V CA -0.455 61.836 62.300 -0.014 0.000 0.874 103 V CB 1.865 33.632 31.823 -0.094 0.000 1.002 103 V HN 0.405 nan 8.190 nan 0.000 0.424 104 F N 3.386 123.092 119.950 -0.407 0.000 2.375 104 F HA 0.731 5.251 4.527 -0.012 0.000 0.361 104 F C 0.618 176.152 175.800 -0.443 0.000 1.117 104 F CA -0.517 57.189 58.000 -0.490 0.000 1.037 104 F CB 1.681 40.299 39.000 -0.636 0.000 1.192 104 F HN 0.565 nan 8.300 nan 0.000 0.452 105 A N 3.838 126.374 122.820 -0.475 0.000 2.274 105 A HA 0.389 4.702 4.320 -0.013 0.000 0.309 105 A C -0.252 177.381 177.584 0.083 0.000 1.226 105 A CA -0.563 51.337 52.037 -0.228 0.000 0.853 105 A CB 0.565 19.316 19.000 -0.415 0.000 1.146 105 A HN 0.774 nan 8.150 nan 0.000 0.518 106 E N 1.550 121.883 120.200 0.221 0.000 2.354 106 E HA 0.089 4.431 4.350 -0.013 0.000 0.269 106 E C -0.370 176.553 176.600 0.538 0.000 1.036 106 E CA -0.411 56.197 56.400 0.347 0.000 0.876 106 E CB 0.422 30.280 29.700 0.264 0.000 1.009 106 E HN 0.756 nan 8.360 nan 0.000 0.416 107 H N 4.403 123.774 119.070 0.501 0.000 2.722 107 H HA 0.081 4.629 4.556 -0.013 0.000 0.328 107 H C -0.167 175.496 175.328 0.558 0.000 1.067 107 H CA -0.363 56.010 56.048 0.542 0.000 1.447 107 H CB 0.476 30.561 29.762 0.538 0.000 1.469 107 H HN 0.558 nan 8.280 nan 0.000 0.544 108 R N 3.497 124.301 120.500 0.507 0.000 2.638 108 R HA -0.099 4.233 4.340 -0.013 0.000 0.268 108 R C -0.402 176.291 176.300 0.656 0.000 1.006 108 R CA 0.234 56.633 56.100 0.497 0.000 1.088 108 R CB 0.011 30.518 30.300 0.345 0.000 0.950 108 R HN 0.849 nan 8.270 nan 0.000 0.419 109 Y N -1.898 118.453 120.300 0.085 0.000 4.936 109 Y HA -0.316 4.227 4.550 -0.013 0.000 0.260 109 Y C -0.683 175.078 175.900 -0.231 0.000 0.928 109 Y CA 1.373 59.398 58.100 -0.125 0.000 1.869 109 Y CB -1.976 36.330 38.460 -0.257 0.000 1.344 109 Y HN 0.660 nan 8.280 nan 0.000 0.521 110 Y N -0.299 120.218 120.300 0.362 0.000 2.509 110 Y HA 0.592 5.134 4.550 -0.013 0.000 0.341 110 Y C 1.273 177.330 175.900 0.261 0.000 1.038 110 Y CA -0.328 57.953 58.100 0.301 0.000 1.089 110 Y CB 1.499 40.155 38.460 0.327 0.000 1.241 110 Y HN 0.122 nan 8.280 nan 0.000 0.468 111 G N 2.003 111.026 108.800 0.372 0.000 2.602 111 G HA2 -0.372 3.580 3.960 -0.013 0.000 0.310 111 G HA3 -0.372 3.580 3.960 -0.013 0.000 0.310 111 G C 0.792 175.837 174.900 0.242 0.000 1.183 111 G CA 0.877 46.143 45.100 0.276 0.000 0.979 111 G HN 0.658 nan 8.290 nan 0.000 0.545 112 K N 0.501 121.062 120.400 0.269 0.000 2.358 112 K HA 0.355 4.667 4.320 -0.013 0.000 0.200 112 K C 0.615 177.417 176.600 0.337 0.000 1.030 112 K CA 0.445 56.907 56.287 0.291 0.000 1.097 112 K CB 0.554 33.280 32.500 0.378 0.000 0.862 112 K HN 0.195 nan 8.250 nan 0.000 0.534 113 S N 1.980 117.880 115.700 0.333 0.000 3.681 113 S HA 0.291 4.754 4.470 -0.013 0.000 0.203 113 S C -0.426 174.321 174.600 0.245 0.000 1.408 113 S CA -0.289 58.157 58.200 0.409 0.000 0.942 113 S CB -0.114 63.363 63.200 0.462 0.000 1.437 113 S HN 0.161 nan 8.310 nan 0.000 0.482 114 L N 2.848 124.130 121.223 0.097 0.000 2.316 114 L HA 0.362 4.694 4.340 -0.013 0.000 0.280 114 L C -1.956 174.602 176.870 -0.520 0.000 1.006 114 L CA -2.261 52.426 54.840 -0.256 0.000 0.836 114 L CB 1.694 43.677 42.059 -0.127 0.000 1.221 114 L HN 0.158 nan 8.230 nan 0.000 0.418 115 P HA -0.113 nan 4.420 nan 0.000 0.219 115 P C 0.267 176.879 177.300 -1.147 0.000 1.146 115 P CA 1.410 63.581 63.100 -1.548 0.000 0.808 115 P CB 0.128 30.611 31.700 -2.028 0.000 0.779 116 F N -1.639 118.056 119.950 -0.425 0.000 2.881 116 F HA 0.479 4.998 4.527 -0.013 0.000 0.343 116 F C 1.579 177.263 175.800 -0.193 0.000 1.233 116 F CA -0.257 57.599 58.000 -0.241 0.000 1.262 116 F CB -0.276 38.611 39.000 -0.188 0.000 0.980 116 F HN -0.075 nan 8.300 nan 0.000 0.506 117 G N 1.544 110.308 108.800 -0.061 0.000 2.578 117 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.275 117 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.275 117 G C 1.262 176.137 174.900 -0.041 0.000 1.271 117 G CA 0.227 45.305 45.100 -0.036 0.000 0.941 117 G HN 0.628 nan 8.290 nan 0.000 0.564 118 A N -1.595 121.210 122.820 -0.025 0.000 2.067 118 A HA 0.325 4.637 4.320 -0.013 0.000 0.219 118 A C 2.763 180.330 177.584 -0.029 0.000 1.158 118 A CA 2.966 54.997 52.037 -0.011 0.000 0.661 118 A CB -0.884 18.118 19.000 0.003 0.000 0.801 118 A HN 2.142 nan 8.150 nan 0.000 0.452 119 Q N -0.684 119.055 119.800 -0.102 0.000 2.435 119 Q HA 0.042 4.375 4.340 -0.013 0.000 0.207 119 Q C 2.056 177.981 176.000 -0.126 0.000 0.956 119 Q CA 1.388 57.060 55.803 -0.219 0.000 0.917 119 Q CB -1.165 27.234 28.738 -0.566 0.000 0.997 119 Q HN 0.679 nan 8.270 nan 0.000 0.497 120 S N 1.224 116.917 115.700 -0.013 0.000 2.380 120 S HA -0.163 4.299 4.470 -0.013 0.000 0.229 120 S C 2.085 176.846 174.600 0.269 0.000 1.043 120 S CA 1.982 60.246 58.200 0.107 0.000 1.038 120 S CB -0.380 62.691 63.200 -0.215 0.000 0.872 120 S HN 0.968 nan 8.310 nan 0.000 0.456 121 T N -0.614 114.056 114.554 0.195 0.000 3.235 121 T HA 0.228 4.570 4.350 -0.013 0.000 0.251 121 T C 0.220 175.129 174.700 0.348 0.000 1.060 121 T CA -0.263 61.977 62.100 0.232 0.000 0.949 121 T CB 0.064 69.040 68.868 0.180 0.000 1.020 121 T HN 0.025 nan 8.240 nan 0.000 0.564 122 Q N 1.683 121.686 119.800 0.338 0.000 2.266 122 Q HA 0.402 4.734 4.340 -0.013 0.000 0.261 122 Q C -0.111 176.172 176.000 0.472 0.000 0.985 122 Q CA -0.747 55.274 55.803 0.362 0.000 0.873 122 Q CB 2.010 30.891 28.738 0.238 0.000 1.306 122 Q HN 0.455 nan 8.270 nan 0.000 0.447 123 R N -0.153 120.557 120.500 0.351 0.000 2.566 123 R HA 0.071 4.404 4.340 -0.013 0.000 0.273 123 R C 0.828 177.206 176.300 0.132 0.000 0.981 123 R CA 1.755 58.024 56.100 0.283 0.000 1.091 123 R CB -0.193 30.118 30.300 0.018 0.000 0.924 123 R HN 0.917 nan 8.270 nan 0.000 0.411 124 G N 2.971 111.792 108.800 0.036 0.000 2.195 124 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.246 124 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.246 124 G C 0.181 174.746 174.900 -0.559 0.000 0.984 124 G CA 0.538 45.487 45.100 -0.252 0.000 0.633 124 G HN 0.833 nan 8.290 nan 0.000 0.525 125 H N -0.321 118.754 119.070 0.008 0.000 2.923 125 H HA 0.311 4.859 4.556 -0.013 0.000 0.268 125 H C 2.156 177.588 175.328 0.174 0.000 1.148 125 H CA 0.908 56.939 56.048 -0.028 0.000 1.146 125 H CB 0.550 30.301 29.762 -0.018 0.000 1.607 125 H HN 0.402 nan 8.280 nan 0.000 0.566 126 T N -1.480 113.066 114.554 -0.012 0.000 3.129 126 T HA -0.099 4.244 4.350 -0.013 0.000 0.251 126 T C 1.626 176.031 174.700 -0.492 0.000 1.117 126 T CA 0.502 62.306 62.100 -0.493 0.000 1.034 126 T CB 0.079 68.137 68.868 -1.350 0.000 0.968 126 T HN 0.639 nan 8.240 nan 0.000 0.526 127 E N 1.671 121.835 120.200 -0.061 0.000 2.265 127 E HA -0.093 4.249 4.350 -0.013 0.000 0.196 127 E C 1.586 178.265 176.600 0.131 0.000 0.996 127 E CA 0.804 57.253 56.400 0.081 0.000 0.832 127 E CB -0.569 29.234 29.700 0.172 0.000 0.756 127 E HN 0.530 nan 8.360 nan 0.000 0.491 128 L N 0.921 122.239 121.223 0.159 0.000 2.628 128 L HA 0.217 4.550 4.340 -0.013 0.000 0.229 128 L C 0.372 177.295 176.870 0.089 0.000 1.137 128 L CA -0.540 54.403 54.840 0.172 0.000 0.909 128 L CB 0.331 42.467 42.059 0.127 0.000 1.137 128 L HN 0.167 nan 8.230 nan 0.000 0.470 129 L N 1.935 122.999 121.223 -0.266 0.000 2.302 129 L HA 0.377 4.709 4.340 -0.013 0.000 0.285 129 L C 0.187 177.099 176.870 0.070 0.000 1.090 129 L CA 0.323 54.936 54.840 -0.377 0.000 0.866 129 L CB 0.231 41.655 42.059 -1.057 0.000 1.244 129 L HN 0.124 nan 8.230 nan 0.000 0.435 130 T N 0.237 114.909 114.554 0.197 0.000 2.864 130 T HA 0.400 4.743 4.350 -0.013 0.000 0.299 130 T C 0.982 175.893 174.700 0.353 0.000 1.166 130 T CA -0.359 61.894 62.100 0.255 0.000 1.007 130 T CB 0.994 69.995 68.868 0.220 0.000 1.219 130 T HN -0.011 nan 8.240 nan 0.000 0.506 131 V N 1.142 121.298 119.914 0.404 0.000 2.332 131 V HA -0.130 3.982 4.120 -0.013 0.000 0.248 131 V C 2.653 178.984 176.094 0.396 0.000 1.055 131 V CA 2.312 64.886 62.300 0.457 0.000 1.038 131 V CB -1.059 31.034 31.823 0.451 0.000 0.651 131 V HN 0.940 nan 8.190 nan 0.000 0.450 132 E N -0.348 120.106 120.200 0.425 0.000 2.077 132 E HA -0.188 4.154 4.350 -0.013 0.000 0.193 132 E C 2.384 179.298 176.600 0.524 0.000 0.989 132 E CA 1.002 57.658 56.400 0.427 0.000 0.800 132 E CB -0.286 29.476 29.700 0.103 0.000 0.746 132 E HN 0.546 nan 8.360 nan 0.000 0.452 133 Q N -0.004 120.095 119.800 0.497 0.000 2.050 133 Q HA -0.123 4.209 4.340 -0.013 0.000 0.202 133 Q C 2.301 178.388 176.000 0.145 0.000 0.980 133 Q CA 1.554 57.643 55.803 0.476 0.000 0.840 133 Q CB -0.432 28.552 28.738 0.410 0.000 0.898 133 Q HN 0.328 nan 8.270 nan 0.000 0.424 134 A N 0.963 123.780 122.820 -0.004 0.000 1.902 134 A HA -0.138 4.174 4.320 -0.013 0.000 0.217 134 A C 2.269 179.437 177.584 -0.694 0.000 1.181 134 A CA 1.114 52.873 52.037 -0.462 0.000 0.623 134 A CB -0.714 17.882 19.000 -0.673 0.000 0.818 134 A HN 0.293 nan 8.150 nan 0.000 0.443 135 L N -0.883 120.214 121.223 -0.209 0.000 2.093 135 L HA -0.163 4.169 4.340 -0.013 0.000 0.208 135 L C 3.050 179.751 176.870 -0.280 0.000 1.085 135 L CA 1.012 55.806 54.840 -0.075 0.000 0.755 135 L CB -0.497 41.736 42.059 0.289 0.000 0.904 135 L HN 0.426 nan 8.230 nan 0.000 0.435 136 A N -0.333 122.335 122.820 -0.252 0.000 1.969 136 A HA -0.200 4.112 4.320 -0.013 0.000 0.218 136 A C 1.885 179.044 177.584 -0.708 0.000 1.169 136 A CA 1.677 53.383 52.037 -0.553 0.000 0.635 136 A CB -0.419 18.144 19.000 -0.728 0.000 0.810 136 A HN 0.329 nan 8.150 nan 0.000 0.445 137 D N -0.263 119.815 120.400 -0.537 0.000 2.092 137 D HA -0.152 4.481 4.640 -0.013 0.000 0.193 137 D C 1.588 177.799 176.300 -0.148 0.000 0.994 137 D CA 1.287 55.162 54.000 -0.208 0.000 0.828 137 D CB -0.497 40.191 40.800 -0.186 0.000 0.963 137 D HN 0.429 nan 8.370 nan 0.000 0.450 138 F N 1.358 121.227 119.950 -0.136 0.000 2.134 138 F HA -0.060 4.459 4.527 -0.014 0.000 0.299 138 F C 2.516 178.043 175.800 -0.454 0.000 1.097 138 F CA 0.510 58.418 58.000 -0.154 0.000 1.264 138 F CB -1.303 37.648 39.000 -0.081 0.000 1.001 138 F HN -0.079 nan 8.300 nan 0.000 0.479 139 A N 0.076 122.646 122.820 -0.416 0.000 1.877 139 A HA -0.185 4.127 4.320 -0.013 0.000 0.216 139 A C 2.210 179.573 177.584 -0.368 0.000 1.186 139 A CA 1.746 53.438 52.037 -0.575 0.000 0.620 139 A CB -0.730 17.687 19.000 -0.973 0.000 0.822 139 A HN 0.425 nan 8.150 nan 0.000 0.443 140 E N -0.706 119.344 120.200 -0.251 0.000 2.072 140 E HA -0.165 4.177 4.350 -0.013 0.000 0.191 140 E C 1.977 178.429 176.600 -0.247 0.000 0.985 140 E CA 1.088 57.424 56.400 -0.106 0.000 0.801 140 E CB -0.326 29.439 29.700 0.108 0.000 0.750 140 E HN 0.477 nan 8.360 nan 0.000 0.452 141 L N 1.287 122.291 121.223 -0.365 0.000 1.990 141 L HA -0.205 4.127 4.340 -0.013 0.000 0.213 141 L C 2.239 178.763 176.870 -0.576 0.000 1.072 141 L CA 1.449 55.841 54.840 -0.747 0.000 0.755 141 L CB -0.591 41.221 42.059 -0.411 0.000 0.889 141 L HN 0.108 nan 8.230 nan 0.000 0.432 142 L N -0.324 120.630 121.223 -0.450 0.000 2.046 142 L HA -0.180 4.152 4.340 -0.013 0.000 0.208 142 L C 2.762 179.433 176.870 -0.332 0.000 1.077 142 L CA 1.696 56.268 54.840 -0.446 0.000 0.747 142 L CB -0.860 40.826 42.059 -0.623 0.000 0.896 142 L HN 0.320 nan 8.230 nan 0.000 0.432 143 R N -1.159 119.166 120.500 -0.292 0.000 2.081 143 R HA -0.104 4.229 4.340 -0.013 0.000 0.235 143 R C 2.157 178.359 176.300 -0.162 0.000 1.131 143 R CA 1.266 57.253 56.100 -0.188 0.000 0.960 143 R CB -0.534 29.690 30.300 -0.127 0.000 0.856 143 R HN 0.420 nan 8.270 nan 0.000 0.436 144 A N 1.325 124.005 122.820 -0.233 0.000 1.898 144 A HA -0.104 4.209 4.320 -0.013 0.000 0.216 144 A C 2.207 179.674 177.584 -0.195 0.000 1.181 144 A CA 1.035 52.953 52.037 -0.197 0.000 0.620 144 A CB -0.474 18.305 19.000 -0.368 0.000 0.819 144 A HN 0.154 nan 8.150 nan 0.000 0.442 145 L N -1.090 119.958 121.223 -0.293 0.000 2.046 145 L HA -0.191 4.141 4.340 -0.013 0.000 0.208 145 L C 2.911 179.708 176.870 -0.122 0.000 1.077 145 L CA 1.435 56.145 54.840 -0.217 0.000 0.747 145 L CB -0.467 41.431 42.059 -0.270 0.000 0.896 145 L HN 0.355 nan 8.230 nan 0.000 0.432 146 R N -0.328 120.098 120.500 -0.123 0.000 2.073 146 R HA -0.143 4.189 4.340 -0.013 0.000 0.234 146 R C 2.471 178.763 176.300 -0.014 0.000 1.134 146 R CA 1.350 57.415 56.100 -0.059 0.000 0.952 146 R CB -0.257 30.000 30.300 -0.072 0.000 0.850 146 R HN 0.354 nan 8.270 nan 0.000 0.433 147 R N 0.445 120.932 120.500 -0.022 0.000 2.070 147 R HA -0.120 4.212 4.340 -0.013 0.000 0.233 147 R C 1.760 178.077 176.300 0.029 0.000 1.137 147 R CA 1.711 57.816 56.100 0.009 0.000 0.945 147 R CB -0.265 30.042 30.300 0.013 0.000 0.845 147 R HN 0.187 nan 8.270 nan 0.000 0.430 148 D N 0.344 120.759 120.400 0.026 0.000 2.264 148 D HA -0.089 4.543 4.640 -0.013 0.000 0.208 148 D C 1.492 177.833 176.300 0.068 0.000 0.966 148 D CA 1.015 55.046 54.000 0.050 0.000 0.864 148 D CB 0.111 40.946 40.800 0.058 0.000 0.933 148 D HN 0.210 nan 8.370 nan 0.000 0.499 149 L N -0.814 120.453 121.223 0.073 0.000 2.640 149 L HA 0.258 4.591 4.340 -0.013 0.000 0.230 149 L C 0.975 177.938 176.870 0.154 0.000 1.123 149 L CA -0.069 54.853 54.840 0.136 0.000 0.900 149 L CB 0.174 42.323 42.059 0.151 0.000 1.146 149 L HN 0.001 nan 8.230 nan 0.000 0.484 150 G N 1.509 110.369 108.800 0.099 0.000 2.371 150 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.299 150 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.299 150 G C 0.341 175.311 174.900 0.117 0.000 1.014 150 G CA 0.415 45.567 45.100 0.085 0.000 1.097 150 G HN 0.486 nan 8.290 nan 0.000 0.512 151 A N -0.269 122.624 122.820 0.120 0.000 2.812 151 A HA 0.638 4.950 4.320 -0.013 0.000 0.294 151 A C 1.289 178.922 177.584 0.081 0.000 1.014 151 A CA 0.493 52.624 52.037 0.158 0.000 1.024 151 A CB 0.299 19.443 19.000 0.240 0.000 1.162 151 A HN 0.402 nan 8.150 nan 0.000 0.511 152 Q N 0.039 119.872 119.800 0.054 0.000 2.291 152 Q HA -0.085 4.247 4.340 -0.013 0.000 0.205 152 Q C 0.550 176.566 176.000 0.028 0.000 0.970 152 Q CA 1.564 57.383 55.803 0.027 0.000 0.876 152 Q CB 0.144 28.896 28.738 0.024 0.000 0.935 152 Q HN 0.555 nan 8.270 nan 0.000 0.455 153 D N -0.669 119.758 120.400 0.046 0.000 2.360 153 D HA 0.152 4.784 4.640 -0.013 0.000 0.210 153 D C -0.412 175.923 176.300 0.058 0.000 1.047 153 D CA 0.129 54.156 54.000 0.045 0.000 0.854 153 D CB 0.204 41.030 40.800 0.043 0.000 0.936 153 D HN 0.134 nan 8.370 nan 0.000 0.514 154 A N 2.180 125.046 122.820 0.077 0.000 2.396 154 A HA 0.411 4.723 4.320 -0.013 0.000 0.279 154 A C -2.277 175.344 177.584 0.060 0.000 1.165 154 A CA -1.008 51.091 52.037 0.103 0.000 0.824 154 A CB 0.094 19.189 19.000 0.158 0.000 1.100 154 A HN -0.098 nan 8.150 nan 0.000 0.516 155 P HA 0.329 nan 4.420 nan 0.000 0.269 155 P C -0.397 176.947 177.300 0.072 0.000 1.209 155 P CA 0.163 63.300 63.100 0.062 0.000 0.776 155 P CB 0.964 32.721 31.700 0.096 0.000 0.876 156 A N 3.601 126.435 122.820 0.023 0.000 2.342 156 A HA 0.679 4.991 4.320 -0.013 0.000 0.323 156 A C -0.766 176.839 177.584 0.035 0.000 1.125 156 A CA -0.565 51.491 52.037 0.031 0.000 0.785 156 A CB 0.586 19.523 19.000 -0.105 0.000 1.221 156 A HN 0.362 nan 8.150 nan 0.000 0.463 157 I N 1.944 122.603 120.570 0.148 0.000 2.406 157 I HA 0.501 4.663 4.170 -0.013 0.000 0.290 157 I C 0.639 176.688 176.117 -0.113 0.000 0.999 157 I CA -0.400 60.881 61.300 -0.031 0.000 1.124 157 I CB 1.113 39.081 38.000 -0.052 0.000 1.289 157 I HN 0.739 nan 8.210 nan 0.000 0.441 158 A N 6.751 129.384 122.820 -0.311 0.000 2.327 158 A HA 0.773 5.085 4.320 -0.013 0.000 0.283 158 A C -1.035 176.191 177.584 -0.597 0.000 1.127 158 A CA -0.068 51.792 52.037 -0.294 0.000 0.810 158 A CB 0.301 19.114 19.000 -0.310 0.000 1.066 158 A HN 0.517 nan 8.150 nan 0.000 0.492 159 F N 0.414 120.084 119.950 -0.466 0.000 2.565 159 F HA 0.706 5.226 4.527 -0.012 0.000 0.313 159 F C 0.649 175.867 175.800 -0.969 0.000 1.091 159 F CA 0.068 57.728 58.000 -0.566 0.000 0.915 159 F CB 3.040 41.758 39.000 -0.471 0.000 1.208 159 F HN 0.890 nan 8.300 nan 0.000 0.453 160 G N 0.288 108.657 108.800 -0.717 0.000 2.616 160 G HA2 0.528 4.481 3.960 -0.013 0.000 0.294 160 G HA3 0.528 4.481 3.960 -0.013 0.000 0.294 160 G C -1.778 172.758 174.900 -0.606 0.000 1.489 160 G CA -0.572 43.889 45.100 -1.064 0.000 0.836 160 G HN 0.897 nan 8.290 nan 0.000 0.527 161 G N -0.692 107.770 108.800 -0.563 0.000 2.448 161 G HA2 0.749 4.701 3.960 -0.013 0.000 0.324 161 G HA3 0.749 4.701 3.960 -0.013 0.000 0.324 161 G C 0.259 174.947 174.900 -0.352 0.000 1.203 161 G CA 0.904 45.669 45.100 -0.558 0.000 0.954 161 G HN 2.000 nan 8.290 nan 0.000 0.480 162 S N -0.046 115.545 115.700 -0.182 0.000 3.851 162 S HA -0.356 4.106 4.470 -0.013 0.000 0.629 162 S C 1.354 175.879 174.600 -0.126 0.000 2.251 162 S CA 1.176 59.356 58.200 -0.033 0.000 3.800 162 S CB -1.692 61.643 63.200 0.226 0.000 0.245 162 S HN 1.828 nan 8.310 nan 0.000 0.939 163 Y N 2.310 122.446 120.300 -0.273 0.000 2.181 163 Y HA -0.060 4.482 4.550 -0.013 0.000 0.284 163 Y C 2.262 178.002 175.900 -0.267 0.000 1.179 163 Y CA 2.901 60.850 58.100 -0.252 0.000 1.179 163 Y CB -1.188 37.094 38.460 -0.297 0.000 0.973 163 Y HN 0.610 nan 8.280 nan 0.000 0.519 164 G N -0.573 107.918 108.800 -0.514 0.000 2.450 164 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.220 164 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.220 164 G C 1.893 176.409 174.900 -0.639 0.000 1.130 164 G CA 0.798 45.494 45.100 -0.673 0.000 0.760 164 G HN 0.638 nan 8.290 nan 0.000 0.557 165 G N 0.456 108.962 108.800 -0.489 0.000 2.421 165 G HA2 -0.069 3.884 3.960 -0.013 0.000 0.217 165 G HA3 -0.069 3.884 3.960 -0.013 0.000 0.217 165 G C 1.852 176.488 174.900 -0.441 0.000 1.143 165 G CA 0.769 45.614 45.100 -0.425 0.000 0.784 165 G HN 0.423 nan 8.290 nan 0.000 0.541 166 M N 0.057 119.374 119.600 -0.473 0.000 2.080 166 M HA -0.002 4.470 4.480 -0.013 0.000 0.260 166 M C 2.515 178.145 176.300 -1.116 0.000 1.068 166 M CA 1.291 56.106 55.300 -0.807 0.000 1.109 166 M CB -0.475 31.766 32.600 -0.598 0.000 1.342 166 M HN 0.134 nan 8.290 nan 0.000 0.405 167 L N -0.984 119.786 121.223 -0.755 0.000 2.046 167 L HA -0.189 4.143 4.340 -0.013 0.000 0.208 167 L C 2.646 179.301 176.870 -0.358 0.000 1.077 167 L CA 0.961 55.521 54.840 -0.468 0.000 0.747 167 L CB -0.682 41.175 42.059 -0.337 0.000 0.896 167 L HN 0.252 nan 8.230 nan 0.000 0.432 168 S N -0.230 115.192 115.700 -0.462 0.000 2.356 168 S HA -0.182 4.281 4.470 -0.013 0.000 0.223 168 S C 2.199 176.578 174.600 -0.370 0.000 1.032 168 S CA 1.294 59.240 58.200 -0.423 0.000 1.005 168 S CB -0.281 62.614 63.200 -0.509 0.000 0.867 168 S HN 0.497 nan 8.310 nan 0.000 0.449 169 A N 0.898 123.469 122.820 -0.415 0.000 1.858 169 A HA -0.107 4.205 4.320 -0.013 0.000 0.216 169 A C 1.931 179.425 177.584 -0.150 0.000 1.190 169 A CA 1.594 53.434 52.037 -0.329 0.000 0.617 169 A CB -1.035 17.813 19.000 -0.253 0.000 0.827 169 A HN 0.538 nan 8.150 nan 0.000 0.443 170 Y N -0.821 119.335 120.300 -0.241 0.000 2.224 170 Y HA -0.120 4.422 4.550 -0.013 0.000 0.289 170 Y C 2.200 178.056 175.900 -0.074 0.000 1.146 170 Y CA 0.673 58.638 58.100 -0.227 0.000 1.182 170 Y CB -1.150 37.060 38.460 -0.417 0.000 0.983 170 Y HN 0.304 nan 8.280 nan 0.000 0.524 171 L N 0.381 121.657 121.223 0.089 0.000 2.056 171 L HA -0.158 4.174 4.340 -0.013 0.000 0.207 171 L C 2.605 179.517 176.870 0.069 0.000 1.078 171 L CA 1.679 56.599 54.840 0.133 0.000 0.749 171 L CB -0.516 41.536 42.059 -0.012 0.000 0.901 171 L HN 0.013 nan 8.230 nan 0.000 0.433 172 R N -0.576 119.873 120.500 -0.085 0.000 2.092 172 R HA -0.111 4.221 4.340 -0.013 0.000 0.231 172 R C 2.057 178.307 176.300 -0.083 0.000 1.119 172 R CA 1.988 58.007 56.100 -0.135 0.000 0.970 172 R CB -0.504 29.632 30.300 -0.274 0.000 0.864 172 R HN 0.401 nan 8.270 nan 0.000 0.440 173 M N 0.090 119.622 119.600 -0.112 0.000 2.132 173 M HA -0.091 4.381 4.480 -0.013 0.000 0.263 173 M C 1.712 177.980 176.300 -0.053 0.000 1.065 173 M CA 1.660 56.851 55.300 -0.181 0.000 1.122 173 M CB -0.002 32.231 32.600 -0.612 0.000 1.365 173 M HN -0.052 nan 8.290 nan 0.000 0.411 174 K N -0.989 119.386 120.400 -0.042 0.000 2.284 174 K HA 0.076 4.388 4.320 -0.013 0.000 0.198 174 K C -0.136 176.257 176.600 -0.345 0.000 1.048 174 K CA 0.852 57.043 56.287 -0.160 0.000 0.987 174 K CB 0.484 32.873 32.500 -0.184 0.000 0.800 174 K HN 0.350 nan 8.250 nan 0.000 0.486 175 Y N 1.003 121.369 120.300 0.109 0.000 2.473 175 Y HA 0.204 4.747 4.550 -0.011 0.000 0.345 175 Y C -1.861 174.102 175.900 0.105 0.000 0.932 175 Y CA -1.778 56.427 58.100 0.175 0.000 1.124 175 Y CB 1.037 39.504 38.460 0.012 0.000 1.162 175 Y HN -0.025 nan 8.280 nan 0.000 0.629 176 P HA -0.160 nan 4.420 nan 0.000 0.233 176 P C 1.003 178.380 177.300 0.127 0.000 1.167 176 P CA 1.426 64.583 63.100 0.095 0.000 0.770 176 P CB 0.136 31.867 31.700 0.052 0.000 0.837 177 H N -0.929 118.143 119.070 0.004 0.000 2.547 177 H HA 0.140 4.689 4.556 -0.012 0.000 0.272 177 H C 1.538 176.858 175.328 -0.014 0.000 0.989 177 H CA 0.416 56.464 56.048 -0.000 0.000 1.214 177 H CB -1.011 28.761 29.762 0.018 0.000 1.389 177 H HN 0.193 nan 8.280 nan 0.000 0.577 178 L N 0.715 121.721 121.223 -0.362 0.000 2.609 178 L HA 0.195 4.527 4.340 -0.013 0.000 0.230 178 L C 0.361 177.073 176.870 -0.263 0.000 1.064 178 L CA 0.049 54.658 54.840 -0.385 0.000 0.873 178 L CB 0.939 42.689 42.059 -0.515 0.000 1.139 178 L HN 0.139 nan 8.230 nan 0.000 0.490 179 V N -3.431 116.363 119.914 -0.200 0.000 2.638 179 V HA 0.704 4.816 4.120 -0.013 0.000 0.306 179 V C 0.495 176.483 176.094 -0.178 0.000 1.052 179 V CA -0.390 61.791 62.300 -0.198 0.000 0.885 179 V CB 1.569 33.241 31.823 -0.251 0.000 0.999 179 V HN 0.035 nan 8.190 nan 0.000 0.424 180 A N 3.344 126.068 122.820 -0.159 0.000 2.169 180 A HA 0.784 5.096 4.320 -0.013 0.000 0.212 180 A C 1.217 178.568 177.584 -0.389 0.000 1.153 180 A CA 0.875 52.807 52.037 -0.174 0.000 0.756 180 A CB -0.540 18.431 19.000 -0.049 0.000 0.813 180 A HN 2.192 nan 8.150 nan 0.000 0.471 181 G N -2.917 105.600 108.800 -0.471 0.000 2.356 181 G HA2 0.626 4.579 3.960 -0.013 0.000 0.294 181 G HA3 0.626 4.579 3.960 -0.013 0.000 0.294 181 G C -1.409 173.108 174.900 -0.638 0.000 1.423 181 G CA 0.071 44.597 45.100 -0.956 0.000 0.806 181 G HN 1.179 nan 8.290 nan 0.000 0.527 182 A N -0.532 121.874 122.820 -0.690 0.000 2.455 182 A HA 0.750 5.063 4.320 -0.013 0.000 0.300 182 A C -1.465 175.921 177.584 -0.330 0.000 1.040 182 A CA -0.600 51.148 52.037 -0.483 0.000 0.697 182 A CB 1.893 20.602 19.000 -0.485 0.000 1.265 182 A HN 1.962 nan 8.150 nan 0.000 0.407 183 L N 2.616 123.527 121.223 -0.519 0.000 2.262 183 L HA 0.759 5.091 4.340 -0.013 0.000 0.288 183 L C 0.178 176.807 176.870 -0.403 0.000 1.035 183 L CA -0.183 54.421 54.840 -0.393 0.000 0.820 183 L CB 0.993 42.824 42.059 -0.380 0.000 1.204 183 L HN 0.884 nan 8.230 nan 0.000 0.424 184 A N 5.296 127.872 122.820 -0.407 0.000 2.412 184 A HA 0.807 5.119 4.320 -0.013 0.000 0.334 184 A C 0.086 177.557 177.584 -0.188 0.000 1.419 184 A CA -0.095 51.715 52.037 -0.377 0.000 0.930 184 A CB -0.043 18.629 19.000 -0.547 0.000 1.149 184 A HN 0.984 nan 8.150 nan 0.000 0.515 185 A N 1.891 124.613 122.820 -0.163 0.000 2.301 185 A HA 0.604 4.917 4.320 -0.013 0.000 0.298 185 A C 0.902 178.459 177.584 -0.044 0.000 1.185 185 A CA 0.034 52.032 52.037 -0.064 0.000 0.830 185 A CB -0.247 18.729 19.000 -0.039 0.000 1.112 185 A HN 1.779 nan 8.150 nan 0.000 0.508 186 S N -0.193 115.527 115.700 0.034 0.000 3.550 186 S HA -0.165 4.297 4.470 -0.013 0.000 0.372 186 S C 0.357 174.997 174.600 0.067 0.000 0.966 186 S CA 0.735 58.969 58.200 0.057 0.000 1.229 186 S CB -1.643 61.496 63.200 -0.102 0.000 0.917 186 S HN 1.968 nan 8.310 nan 0.000 0.496 187 A N 1.921 124.799 122.820 0.096 0.000 2.280 187 A HA 0.605 4.917 4.320 -0.013 0.000 0.320 187 A C -1.646 176.010 177.584 0.121 0.000 1.366 187 A CA -1.675 50.399 52.037 0.062 0.000 0.938 187 A CB 0.499 19.525 19.000 0.043 0.000 1.157 187 A HN 0.219 nan 8.150 nan 0.000 0.536 188 P HA 0.111 nan 4.420 nan 0.000 0.214 188 P C 1.002 178.417 177.300 0.193 0.000 1.826 188 P CA -0.116 63.125 63.100 0.234 0.000 0.977 188 P CB 0.058 32.014 31.700 0.425 0.000 1.930 189 V N -0.837 119.148 119.914 0.118 0.000 2.759 189 V HA -0.188 3.925 4.120 -0.013 0.000 0.256 189 V C 1.997 178.173 176.094 0.136 0.000 1.080 189 V CA 1.091 63.470 62.300 0.131 0.000 1.101 189 V CB -1.327 30.556 31.823 0.101 0.000 0.698 189 V HN 0.102 nan 8.190 nan 0.000 0.477 190 L N 0.694 121.980 121.223 0.105 0.000 2.049 190 L HA 0.107 4.439 4.340 -0.013 0.000 0.203 190 L C 3.075 180.027 176.870 0.136 0.000 1.074 190 L CA 1.458 56.359 54.840 0.102 0.000 0.749 190 L CB -1.061 41.043 42.059 0.075 0.000 0.907 190 L HN 0.365 nan 8.230 nan 0.000 0.439 191 A N 0.548 123.491 122.820 0.206 0.000 1.908 191 A HA -0.171 4.141 4.320 -0.013 0.000 0.218 191 A C 2.255 179.924 177.584 0.141 0.000 1.181 191 A CA 2.071 54.241 52.037 0.222 0.000 0.627 191 A CB -0.950 18.348 19.000 0.497 0.000 0.818 191 A HN 0.351 nan 8.150 nan 0.000 0.445 192 V N -3.186 116.845 119.914 0.195 0.000 2.809 192 V HA 0.173 4.285 4.120 -0.013 0.000 0.256 192 V C 2.167 178.323 176.094 0.105 0.000 1.080 192 V CA 1.505 63.899 62.300 0.156 0.000 1.102 192 V CB -1.048 30.897 31.823 0.204 0.000 0.705 192 V HN 0.503 nan 8.190 nan 0.000 0.475 193 A N 0.163 123.047 122.820 0.106 0.000 2.251 193 A HA 0.507 4.820 4.320 -0.013 0.000 0.209 193 A C 1.973 179.580 177.584 0.038 0.000 1.187 193 A CA 0.792 52.875 52.037 0.078 0.000 0.823 193 A CB -0.739 18.316 19.000 0.090 0.000 0.846 193 A HN 1.696 nan 8.150 nan 0.000 0.486 194 G N -1.009 107.802 108.800 0.017 0.000 2.137 194 G HA2 -0.198 3.755 3.960 -0.013 0.000 0.237 194 G HA3 -0.198 3.755 3.960 -0.013 0.000 0.237 194 G C -0.034 174.864 174.900 -0.003 0.000 1.002 194 G CA 0.307 45.395 45.100 -0.020 0.000 0.702 194 G HN 0.446 nan 8.290 nan 0.000 0.515 195 L N -0.059 121.180 121.223 0.026 0.000 2.343 195 L HA 0.708 5.040 4.340 -0.013 0.000 0.275 195 L C 1.273 178.174 176.870 0.052 0.000 1.056 195 L CA 0.120 54.982 54.840 0.037 0.000 0.804 195 L CB 1.330 43.418 42.059 0.048 0.000 1.203 195 L HN 1.135 nan 8.230 nan 0.000 0.440 196 G N 1.924 110.755 108.800 0.052 0.000 2.627 196 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.214 196 G HA3 -0.197 3.755 3.960 -0.013 0.000 0.214 196 G C -1.301 173.642 174.900 0.073 0.000 1.331 196 G CA -0.545 44.600 45.100 0.074 0.000 0.891 196 G HN 0.677 nan 8.290 nan 0.000 0.539 197 D N -0.441 120.027 120.400 0.113 0.000 2.193 197 D HA 0.561 5.193 4.640 -0.013 0.000 0.244 197 D C 1.713 178.124 176.300 0.184 0.000 1.064 197 D CA 0.449 54.519 54.000 0.116 0.000 0.845 197 D CB 1.502 42.366 40.800 0.108 0.000 1.148 197 D HN 0.844 nan 8.370 nan 0.000 0.464 198 S N 3.159 118.946 115.700 0.145 0.000 2.555 198 S HA -0.076 4.386 4.470 -0.013 0.000 0.230 198 S C 0.831 175.660 174.600 0.381 0.000 0.978 198 S CA 0.319 58.643 58.200 0.206 0.000 0.934 198 S CB -0.127 63.125 63.200 0.086 0.000 0.766 198 S HN 0.452 nan 8.310 nan 0.000 0.533 199 N N 1.311 120.170 118.700 0.265 0.000 2.336 199 N HA 0.022 4.754 4.740 -0.013 0.000 0.189 199 N C 1.649 177.274 175.510 0.192 0.000 1.113 199 N CA 0.269 53.461 53.050 0.235 0.000 0.858 199 N CB -0.313 38.259 38.487 0.142 0.000 0.970 199 N HN 0.566 nan 8.380 nan 0.000 0.471 200 Q N 0.632 120.561 119.800 0.214 0.000 2.050 200 Q HA -0.151 4.181 4.340 -0.013 0.000 0.202 200 Q C 1.657 177.588 176.000 -0.115 0.000 0.980 200 Q CA 1.116 56.974 55.803 0.092 0.000 0.840 200 Q CB -0.388 28.453 28.738 0.172 0.000 0.898 200 Q HN 0.314 nan 8.270 nan 0.000 0.424 201 F N 0.459 120.084 119.950 -0.542 0.000 2.069 201 F HA -0.226 4.293 4.527 -0.013 0.000 0.298 201 F C 1.820 177.147 175.800 -0.788 0.000 1.113 201 F CA 1.724 59.077 58.000 -1.080 0.000 1.214 201 F CB -0.475 37.164 39.000 -2.269 0.000 0.978 201 F HN 0.063 nan 8.300 nan 0.000 0.474 202 F N 0.147 119.997 119.950 -0.167 0.000 2.407 202 F HA 0.033 4.552 4.527 -0.013 0.000 0.299 202 F C 2.513 178.297 175.800 -0.027 0.000 1.097 202 F CA 0.987 58.948 58.000 -0.065 0.000 1.422 202 F CB -0.832 38.203 39.000 0.057 0.000 1.067 202 F HN -0.099 nan 8.300 nan 0.000 0.539 203 R N 0.558 121.089 120.500 0.051 0.000 2.075 203 R HA -0.147 4.185 4.340 -0.013 0.000 0.232 203 R C 1.583 177.837 176.300 -0.077 0.000 1.126 203 R CA 1.900 57.997 56.100 -0.006 0.000 0.963 203 R CB -0.258 30.038 30.300 -0.006 0.000 0.858 203 R HN 0.112 nan 8.270 nan 0.000 0.435 204 D N -0.211 120.075 120.400 -0.190 0.000 2.123 204 D HA -0.102 4.530 4.640 -0.013 0.000 0.200 204 D C 1.962 178.130 176.300 -0.221 0.000 0.976 204 D CA 0.922 54.783 54.000 -0.231 0.000 0.831 204 D CB -0.159 40.446 40.800 -0.326 0.000 0.974 204 D HN 0.042 nan 8.370 nan 0.000 0.469 205 V N 1.071 120.803 119.914 -0.303 0.000 2.252 205 V HA -0.295 3.817 4.120 -0.013 0.000 0.249 205 V C 2.470 178.671 176.094 0.178 0.000 1.056 205 V CA 2.173 64.447 62.300 -0.043 0.000 1.022 205 V CB -0.991 30.875 31.823 0.072 0.000 0.641 205 V HN 0.246 nan 8.190 nan 0.000 0.445 206 T N 0.367 114.971 114.554 0.083 0.000 2.684 206 T HA -0.218 4.124 4.350 -0.013 0.000 0.267 206 T C 2.064 176.784 174.700 0.033 0.000 1.036 206 T CA 1.720 63.801 62.100 -0.033 0.000 1.148 206 T CB -0.555 68.213 68.868 -0.167 0.000 0.863 206 T HN 0.600 nan 8.240 nan 0.000 0.436 207 A N 1.805 124.623 122.820 -0.004 0.000 1.917 207 A HA -0.214 4.098 4.320 -0.013 0.000 0.219 207 A C 2.095 179.678 177.584 -0.002 0.000 1.182 207 A CA 2.119 54.147 52.037 -0.015 0.000 0.633 207 A CB -0.847 18.127 19.000 -0.044 0.000 0.819 207 A HN 0.391 nan 8.150 nan 0.000 0.448 208 D N -1.127 119.278 120.400 0.009 0.000 2.104 208 D HA -0.118 4.514 4.640 -0.013 0.000 0.194 208 D C 1.544 177.767 176.300 -0.129 0.000 0.994 208 D CA 1.311 55.266 54.000 -0.075 0.000 0.830 208 D CB -0.340 40.396 40.800 -0.107 0.000 0.959 208 D HN 0.528 nan 8.370 nan 0.000 0.452 209 F N 0.323 120.264 119.950 -0.015 0.000 2.206 209 F HA -0.032 4.487 4.527 -0.013 0.000 0.298 209 F C 2.382 178.170 175.800 -0.020 0.000 1.090 209 F CA 0.712 58.718 58.000 0.010 0.000 1.323 209 F CB -0.127 38.911 39.000 0.064 0.000 1.028 209 F HN -0.120 nan 8.300 nan 0.000 0.492 210 E N 0.539 120.806 120.200 0.111 0.000 2.051 210 E HA -0.130 4.212 4.350 -0.013 0.000 0.192 210 E C 2.488 179.089 176.600 0.002 0.000 0.991 210 E CA 1.601 58.022 56.400 0.034 0.000 0.799 210 E CB -0.871 28.831 29.700 0.002 0.000 0.748 210 E HN 0.252 nan 8.360 nan 0.000 0.449 211 G N -0.029 108.759 108.800 -0.020 0.000 2.442 211 G HA2 -0.363 3.589 3.960 -0.013 0.000 0.219 211 G HA3 -0.363 3.589 3.960 -0.013 0.000 0.219 211 G C 1.633 176.502 174.900 -0.052 0.000 1.141 211 G CA 1.095 46.170 45.100 -0.042 0.000 0.763 211 G HN 0.351 nan 8.290 nan 0.000 0.554 212 Q N 0.286 120.042 119.800 -0.072 0.000 2.016 212 Q HA 0.059 4.391 4.340 -0.013 0.000 0.200 212 Q C 0.832 176.817 176.000 -0.025 0.000 0.978 212 Q CA 1.537 57.295 55.803 -0.074 0.000 0.833 212 Q CB -0.060 28.596 28.738 -0.137 0.000 0.895 212 Q HN 0.355 nan 8.270 nan 0.000 0.427 213 S N -1.404 114.300 115.700 0.006 0.000 2.584 213 S HA 0.377 4.839 4.470 -0.013 0.000 0.282 213 S C -2.614 172.005 174.600 0.032 0.000 1.138 213 S CA -1.053 57.159 58.200 0.020 0.000 0.987 213 S CB 1.133 64.353 63.200 0.032 0.000 1.137 213 S HN 0.039 nan 8.310 nan 0.000 0.457 214 P HA -0.026 nan 4.420 nan 0.000 0.219 214 P C 1.004 178.310 177.300 0.010 0.000 1.146 214 P CA 0.978 64.082 63.100 0.007 0.000 0.808 214 P CB 0.164 31.863 31.700 -0.002 0.000 0.779 215 K N -1.305 119.105 120.400 0.017 0.000 2.097 215 K HA -0.113 4.199 4.320 -0.013 0.000 0.205 215 K C 2.211 178.830 176.600 0.032 0.000 1.050 215 K CA 1.084 57.382 56.287 0.019 0.000 0.938 215 K CB -0.887 31.625 32.500 0.019 0.000 0.718 215 K HN 0.177 nan 8.250 nan 0.000 0.442 216 c N 0.808 119.441 118.600 0.056 0.000 2.436 216 c HA -0.133 4.429 4.570 -0.013 0.000 0.277 216 c C 2.586 176.719 174.090 0.071 0.000 1.241 216 c CA 1.483 57.869 56.329 0.095 0.000 1.721 216 c CB -0.899 41.711 42.510 0.166 0.000 2.043 216 c HN 0.479 nan 8.230 nan 0.000 0.472 217 T N 0.198 114.781 114.554 0.049 0.000 2.699 217 T HA -0.244 4.099 4.350 -0.013 0.000 0.268 217 T C 1.752 176.413 174.700 -0.066 0.000 1.036 217 T CA 2.204 64.283 62.100 -0.034 0.000 1.147 217 T CB -0.471 68.373 68.868 -0.039 0.000 0.862 217 T HN 0.669 nan 8.240 nan 0.000 0.446 218 Q N 0.910 120.690 119.800 -0.034 0.000 2.084 218 Q HA 0.005 4.337 4.340 -0.013 0.000 0.202 218 Q C 2.415 178.401 176.000 -0.023 0.000 0.978 218 Q CA 1.992 57.776 55.803 -0.032 0.000 0.844 218 Q CB -0.994 27.734 28.738 -0.017 0.000 0.898 218 Q HN 0.516 nan 8.270 nan 0.000 0.426 219 G N -0.521 108.276 108.800 -0.005 0.000 2.418 219 G HA2 -0.204 3.749 3.960 -0.013 0.000 0.217 219 G HA3 -0.204 3.749 3.960 -0.013 0.000 0.217 219 G C 1.444 176.334 174.900 -0.016 0.000 1.158 219 G CA 1.017 46.120 45.100 0.004 0.000 0.771 219 G HN 0.304 nan 8.290 nan 0.000 0.545 220 V N 0.736 120.630 119.914 -0.032 0.000 2.295 220 V HA -0.203 3.910 4.120 -0.013 0.000 0.246 220 V C 2.937 178.984 176.094 -0.078 0.000 1.049 220 V CA 2.138 64.382 62.300 -0.093 0.000 1.024 220 V CB -0.522 31.185 31.823 -0.192 0.000 0.648 220 V HN 0.320 nan 8.190 nan 0.000 0.447 221 R N -0.233 120.226 120.500 -0.069 0.000 2.083 221 R HA -0.209 4.123 4.340 -0.013 0.000 0.237 221 R C 2.344 178.647 176.300 0.005 0.000 1.137 221 R CA 1.928 58.008 56.100 -0.033 0.000 0.951 221 R CB -0.364 29.889 30.300 -0.078 0.000 0.851 221 R HN 0.623 nan 8.270 nan 0.000 0.434 222 E N 0.352 120.546 120.200 -0.010 0.000 2.058 222 E HA -0.205 4.137 4.350 -0.013 0.000 0.194 222 E C 2.107 178.716 176.600 0.014 0.000 0.997 222 E CA 1.229 57.633 56.400 0.007 0.000 0.801 222 E CB -0.152 29.552 29.700 0.006 0.000 0.746 222 E HN 0.372 nan 8.360 nan 0.000 0.450 223 A N 0.876 123.681 122.820 -0.025 0.000 1.873 223 A HA -0.218 4.094 4.320 -0.013 0.000 0.218 223 A C 1.953 179.502 177.584 -0.059 0.000 1.193 223 A CA 1.523 53.525 52.037 -0.060 0.000 0.629 223 A CB -0.911 18.003 19.000 -0.143 0.000 0.826 223 A HN 0.196 nan 8.150 nan 0.000 0.447 224 F N -0.328 119.606 119.950 -0.027 0.000 2.134 224 F HA -0.115 4.405 4.527 -0.013 0.000 0.299 224 F C 2.462 178.241 175.800 -0.035 0.000 1.097 224 F CA 1.636 59.574 58.000 -0.103 0.000 1.264 224 F CB -0.466 38.332 39.000 -0.336 0.000 1.001 224 F HN 0.238 nan 8.300 nan 0.000 0.479 225 R N 0.341 120.925 120.500 0.139 0.000 2.081 225 R HA -0.190 4.142 4.340 -0.013 0.000 0.235 225 R C 2.138 178.517 176.300 0.132 0.000 1.131 225 R CA 1.648 57.810 56.100 0.104 0.000 0.960 225 R CB -0.350 29.982 30.300 0.054 0.000 0.856 225 R HN 0.333 nan 8.270 nan 0.000 0.436 226 Q N 0.192 120.063 119.800 0.119 0.000 2.061 226 Q HA -0.160 4.173 4.340 -0.013 0.000 0.204 226 Q C 2.195 178.301 176.000 0.177 0.000 0.984 226 Q CA 1.949 57.826 55.803 0.123 0.000 0.846 226 Q CB -0.079 28.720 28.738 0.100 0.000 0.902 226 Q HN 0.433 nan 8.270 nan 0.000 0.421 227 I N 0.455 121.162 120.570 0.228 0.000 2.226 227 I HA -0.290 3.872 4.170 -0.013 0.000 0.245 227 I C 2.480 178.812 176.117 0.358 0.000 1.100 227 I CA 1.064 62.545 61.300 0.302 0.000 1.374 227 I CB -0.251 37.946 38.000 0.329 0.000 1.057 227 I HN 0.148 nan 8.210 nan 0.000 0.413 228 K N 0.845 121.478 120.400 0.388 0.000 2.032 228 K HA -0.237 4.075 4.320 -0.013 0.000 0.209 228 K C 1.737 178.490 176.600 0.254 0.000 1.048 228 K CA 2.001 58.491 56.287 0.339 0.000 0.927 228 K CB -0.079 32.606 32.500 0.308 0.000 0.712 228 K HN 0.202 nan 8.250 nan 0.000 0.441 229 D N 0.878 121.394 120.400 0.192 0.000 2.104 229 D HA -0.176 4.457 4.640 -0.013 0.000 0.194 229 D C 1.978 178.351 176.300 0.122 0.000 0.994 229 D CA 1.023 55.103 54.000 0.133 0.000 0.830 229 D CB -0.195 40.664 40.800 0.098 0.000 0.959 229 D HN 0.214 nan 8.370 nan 0.000 0.452 230 L N -0.614 120.697 121.223 0.147 0.000 2.046 230 L HA -0.153 4.179 4.340 -0.013 0.000 0.208 230 L C 2.407 179.302 176.870 0.042 0.000 1.077 230 L CA 0.783 55.674 54.840 0.084 0.000 0.747 230 L CB -0.392 41.731 42.059 0.107 0.000 0.896 230 L HN -0.016 nan 8.230 nan 0.000 0.432 231 F N 0.026 119.992 119.950 0.028 0.000 2.171 231 F HA -0.233 4.287 4.527 -0.013 0.000 0.300 231 F C 2.290 178.096 175.800 0.011 0.000 1.090 231 F CA 1.283 59.318 58.000 0.058 0.000 1.293 231 F CB -0.152 38.923 39.000 0.126 0.000 1.013 231 F HN -0.048 nan 8.300 nan 0.000 0.486 232 L N -0.249 121.096 121.223 0.203 0.000 2.093 232 L HA -0.211 4.122 4.340 -0.013 0.000 0.208 232 L C 2.254 179.132 176.870 0.013 0.000 1.085 232 L CA 1.239 56.148 54.840 0.115 0.000 0.755 232 L CB -0.742 41.381 42.059 0.106 0.000 0.904 232 L HN 0.264 nan 8.230 nan 0.000 0.435 233 Q N 0.221 119.999 119.800 -0.036 0.000 2.373 233 Q HA 0.110 4.442 4.340 -0.013 0.000 0.206 233 Q C 1.141 177.009 176.000 -0.220 0.000 0.942 233 Q CA 0.579 56.328 55.803 -0.091 0.000 0.953 233 Q CB 0.133 28.835 28.738 -0.060 0.000 1.022 233 Q HN 0.376 nan 8.270 nan 0.000 0.502 234 G N 0.770 109.331 108.800 -0.399 0.000 2.168 234 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.257 234 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.257 234 G C 0.411 174.733 174.900 -0.963 0.000 0.997 234 G CA 0.151 44.733 45.100 -0.863 0.000 0.708 234 G HN 0.743 nan 8.290 nan 0.000 0.520 235 A N -0.054 122.386 122.820 -0.632 0.000 3.135 235 A HA 0.662 4.975 4.320 -0.013 0.000 0.253 235 A C 1.175 178.543 177.584 -0.360 0.000 1.638 235 A CA 0.217 52.025 52.037 -0.382 0.000 1.295 235 A CB -0.348 18.545 19.000 -0.178 0.000 1.106 235 A HN 0.483 nan 8.150 nan 0.000 0.648 236 Y N 0.099 120.229 120.300 -0.285 0.000 2.163 236 Y HA -0.170 4.372 4.550 -0.013 0.000 0.288 236 Y C 1.860 177.660 175.900 -0.166 0.000 1.136 236 Y CA 1.411 59.267 58.100 -0.407 0.000 1.147 236 Y CB -0.375 37.847 38.460 -0.397 0.000 0.987 236 Y HN 0.451 nan 8.280 nan 0.000 0.509 237 D N -0.551 119.885 120.400 0.061 0.000 2.123 237 D HA -0.153 4.480 4.640 -0.013 0.000 0.196 237 D C 2.075 178.446 176.300 0.119 0.000 0.992 237 D CA 1.967 56.013 54.000 0.077 0.000 0.833 237 D CB -0.580 40.230 40.800 0.015 0.000 0.954 237 D HN 0.311 nan 8.370 nan 0.000 0.455 238 T N 0.549 115.145 114.554 0.070 0.000 2.708 238 T HA -0.101 4.242 4.350 -0.013 0.000 0.266 238 T C 2.269 177.095 174.700 0.208 0.000 1.037 238 T CA 0.951 63.127 62.100 0.126 0.000 1.146 238 T CB -0.323 68.581 68.868 0.059 0.000 0.865 238 T HN -0.011 nan 8.240 nan 0.000 0.435 239 V N 1.490 121.508 119.914 0.174 0.000 2.307 239 V HA -0.165 3.947 4.120 -0.013 0.000 0.245 239 V C 2.601 178.873 176.094 0.298 0.000 1.045 239 V CA 1.800 64.250 62.300 0.251 0.000 1.024 239 V CB -0.673 31.329 31.823 0.297 0.000 0.651 239 V HN 0.368 nan 8.190 nan 0.000 0.449 240 R N -0.750 119.904 120.500 0.258 0.000 2.115 240 R HA -0.269 4.063 4.340 -0.013 0.000 0.239 240 R C 2.351 178.813 176.300 0.270 0.000 1.133 240 R CA 2.647 58.901 56.100 0.255 0.000 0.935 240 R CB -0.487 29.940 30.300 0.212 0.000 0.853 240 R HN 0.713 nan 8.270 nan 0.000 0.433 241 W N 1.392 122.745 121.300 0.088 0.000 2.355 241 W HA -0.193 4.459 4.660 -0.013 0.000 0.309 241 W C 1.629 178.190 176.519 0.070 0.000 1.206 241 W CA 1.394 58.775 57.345 0.060 0.000 1.284 241 W CB -0.052 29.432 29.460 0.041 0.000 1.145 241 W HN 0.210 nan 8.180 nan 0.000 0.502 242 E N -0.099 120.254 120.200 0.256 0.000 2.028 242 E HA -0.188 4.154 4.350 -0.013 0.000 0.190 242 E C 1.904 178.586 176.600 0.137 0.000 0.984 242 E CA 1.201 57.696 56.400 0.159 0.000 0.800 242 E CB -1.324 28.513 29.700 0.227 0.000 0.758 242 E HN 0.277 nan 8.360 nan 0.000 0.448 243 F N 0.751 120.759 119.950 0.097 0.000 2.325 243 F HA 0.104 4.623 4.527 -0.013 0.000 0.299 243 F C 1.139 176.997 175.800 0.097 0.000 1.090 243 F CA 1.513 59.591 58.000 0.130 0.000 1.392 243 F CB 0.275 39.385 39.000 0.183 0.000 1.053 243 F HN 0.180 nan 8.300 nan 0.000 0.521 244 G N 1.558 110.370 108.800 0.021 0.000 2.325 244 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.248 244 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.248 244 G C 0.104 174.964 174.900 -0.065 0.000 1.108 244 G CA 0.175 45.173 45.100 -0.169 0.000 0.881 244 G HN 0.684 nan 8.290 nan 0.000 0.494 245 T N -2.642 111.983 114.554 0.119 0.000 2.910 245 T HA 0.463 4.805 4.350 -0.013 0.000 0.293 245 T C 1.789 176.526 174.700 0.062 0.000 1.015 245 T CA 0.167 62.335 62.100 0.114 0.000 1.094 245 T CB 1.684 70.647 68.868 0.158 0.000 0.968 245 T HN 0.506 nan 8.240 nan 0.000 0.521 246 c N 1.849 120.478 118.600 0.048 0.000 2.446 246 c HA 0.009 4.571 4.570 -0.013 0.000 0.277 246 c C 1.337 175.469 174.090 0.070 0.000 1.275 246 c CA 0.305 56.664 56.329 0.051 0.000 1.727 246 c CB -1.254 41.288 42.510 0.053 0.000 2.010 246 c HN 0.852 nan 8.230 nan 0.000 0.486 247 Q N 1.621 121.472 119.800 0.085 0.000 2.259 247 Q HA 0.358 4.690 4.340 -0.013 0.000 0.246 247 Q C -2.283 173.772 176.000 0.092 0.000 0.920 247 Q CA -1.497 54.358 55.803 0.086 0.000 0.895 247 Q CB 0.078 28.883 28.738 0.112 0.000 1.220 247 Q HN 0.294 nan 8.270 nan 0.000 0.439 248 P HA 0.039 nan 4.420 nan 0.000 0.270 248 P C -0.987 176.341 177.300 0.047 0.000 1.223 248 P CA 0.100 63.233 63.100 0.055 0.000 0.785 248 P CB 0.661 32.376 31.700 0.024 0.000 0.923 249 L N 1.303 122.537 121.223 0.018 0.000 2.342 249 L HA 0.454 4.786 4.340 -0.013 0.000 0.271 249 L C 1.121 177.781 176.870 -0.351 0.000 1.008 249 L CA -0.251 54.583 54.840 -0.010 0.000 0.818 249 L CB 1.975 44.132 42.059 0.162 0.000 1.296 249 L HN 0.488 nan 8.230 nan 0.000 0.427 250 S N -1.836 113.602 115.700 -0.437 0.000 2.699 250 S HA 0.151 4.614 4.470 -0.013 0.000 0.277 250 S C -0.216 174.002 174.600 -0.638 0.000 1.062 250 S CA -0.246 57.410 58.200 -0.906 0.000 1.116 250 S CB 0.215 63.158 63.200 -0.428 0.000 0.977 250 S HN 0.711 nan 8.310 nan 0.000 0.498 251 D N 0.727 121.042 120.400 -0.142 0.000 2.654 251 D HA 0.683 5.315 4.640 -0.013 0.000 0.255 251 D C 1.124 177.498 176.300 0.123 0.000 1.101 251 D CA -0.015 53.995 54.000 0.017 0.000 1.116 251 D CB 0.338 41.138 40.800 -0.000 0.000 1.348 251 D HN 0.068 nan 8.370 nan 0.000 0.609 252 E N -0.143 120.101 120.200 0.075 0.000 2.153 252 E HA -0.200 4.142 4.350 -0.013 0.000 0.194 252 E C 1.730 178.300 176.600 -0.050 0.000 0.988 252 E CA 1.855 58.259 56.400 0.007 0.000 0.811 252 E CB -0.730 28.986 29.700 0.027 0.000 0.746 252 E HN 0.566 nan 8.360 nan 0.000 0.466 253 K N 0.143 120.550 120.400 0.012 0.000 2.057 253 K HA -0.209 4.103 4.320 -0.013 0.000 0.207 253 K C 1.694 178.316 176.600 0.037 0.000 1.049 253 K CA 1.691 58.004 56.287 0.044 0.000 0.931 253 K CB -0.204 32.355 32.500 0.097 0.000 0.714 253 K HN 0.305 nan 8.250 nan 0.000 0.440 254 D N 1.085 121.526 120.400 0.069 0.000 2.104 254 D HA -0.187 4.445 4.640 -0.013 0.000 0.194 254 D C 1.943 178.092 176.300 -0.252 0.000 0.994 254 D CA 0.858 54.895 54.000 0.062 0.000 0.830 254 D CB -0.288 40.631 40.800 0.199 0.000 0.959 254 D HN 0.161 nan 8.370 nan 0.000 0.452 255 L N 0.983 121.870 121.223 -0.559 0.000 2.012 255 L HA -0.167 4.166 4.340 -0.013 0.000 0.210 255 L C 2.233 178.565 176.870 -0.897 0.000 1.073 255 L CA 1.811 55.956 54.840 -1.159 0.000 0.748 255 L CB -0.993 40.242 42.059 -1.374 0.000 0.891 255 L HN -0.032 nan 8.230 nan 0.000 0.431 256 T N -1.200 113.083 114.554 -0.450 0.000 2.708 256 T HA -0.250 4.092 4.350 -0.013 0.000 0.266 256 T C 1.751 176.344 174.700 -0.179 0.000 1.037 256 T CA 1.583 63.556 62.100 -0.212 0.000 1.146 256 T CB -0.218 68.602 68.868 -0.081 0.000 0.865 256 T HN 0.371 nan 8.240 nan 0.000 0.435 257 Q N 0.934 120.600 119.800 -0.224 0.000 2.061 257 Q HA -0.034 4.298 4.340 -0.013 0.000 0.204 257 Q C 2.132 177.987 176.000 -0.241 0.000 0.984 257 Q CA 1.450 57.089 55.803 -0.274 0.000 0.846 257 Q CB -0.764 27.593 28.738 -0.634 0.000 0.902 257 Q HN 0.556 nan 8.270 nan 0.000 0.421 258 L N -0.717 120.318 121.223 -0.312 0.000 2.042 258 L HA -0.165 4.168 4.340 -0.013 0.000 0.210 258 L C 1.796 178.665 176.870 -0.002 0.000 1.076 258 L CA 1.209 55.906 54.840 -0.238 0.000 0.749 258 L CB -0.282 41.542 42.059 -0.391 0.000 0.893 258 L HN 0.245 nan 8.230 nan 0.000 0.432 259 F N -0.763 119.104 119.950 -0.139 0.000 2.134 259 F HA -0.228 4.292 4.527 -0.013 0.000 0.299 259 F C 2.480 178.160 175.800 -0.199 0.000 1.097 259 F CA 1.014 58.947 58.000 -0.111 0.000 1.264 259 F CB -0.963 37.901 39.000 -0.227 0.000 1.001 259 F HN 0.079 nan 8.300 nan 0.000 0.479 260 M N -0.846 118.716 119.600 -0.063 0.000 2.065 260 M HA -0.234 4.238 4.480 -0.013 0.000 0.259 260 M C 2.375 178.306 176.300 -0.615 0.000 1.069 260 M CA 1.477 56.580 55.300 -0.329 0.000 1.110 260 M CB -1.746 30.732 32.600 -0.204 0.000 1.328 260 M HN 0.206 nan 8.290 nan 0.000 0.405 261 F N 1.201 120.802 119.950 -0.582 0.000 2.065 261 F HA -0.243 4.276 4.527 -0.013 0.000 0.298 261 F C 2.346 178.068 175.800 -0.130 0.000 1.112 261 F CA 2.309 60.041 58.000 -0.447 0.000 1.212 261 F CB -0.467 38.359 39.000 -0.290 0.000 0.975 261 F HN 0.132 nan 8.300 nan 0.000 0.476 262 A N 0.447 123.318 122.820 0.086 0.000 1.930 262 A HA -0.172 4.140 4.320 -0.013 0.000 0.217 262 A C 2.361 180.120 177.584 0.293 0.000 1.175 262 A CA 1.556 53.720 52.037 0.211 0.000 0.627 262 A CB -0.910 18.352 19.000 0.437 0.000 0.815 262 A HN 0.522 nan 8.150 nan 0.000 0.443 263 R N -0.050 120.518 120.500 0.113 0.000 2.083 263 R HA -0.231 4.102 4.340 -0.013 0.000 0.237 263 R C 2.072 178.317 176.300 -0.091 0.000 1.137 263 R CA 2.012 58.000 56.100 -0.186 0.000 0.951 263 R CB -0.429 29.427 30.300 -0.740 0.000 0.851 263 R HN 0.586 nan 8.270 nan 0.000 0.434 264 N N 0.065 118.661 118.700 -0.173 0.000 2.272 264 N HA -0.149 4.583 4.740 -0.013 0.000 0.185 264 N C 1.488 176.958 175.510 -0.066 0.000 1.014 264 N CA 1.509 54.516 53.050 -0.071 0.000 0.870 264 N CB -0.129 38.299 38.487 -0.099 0.000 0.975 264 N HN 0.381 nan 8.380 nan 0.000 0.433 265 A N -0.531 122.207 122.820 -0.137 0.000 1.940 265 A HA -0.082 4.230 4.320 -0.013 0.000 0.219 265 A C 1.875 179.316 177.584 -0.239 0.000 1.176 265 A CA 1.155 53.010 52.037 -0.304 0.000 0.631 265 A CB -0.983 17.795 19.000 -0.370 0.000 0.814 265 A HN 0.394 nan 8.150 nan 0.000 0.446 266 F N 0.432 120.361 119.950 -0.035 0.000 2.146 266 F HA -0.123 4.397 4.527 -0.013 0.000 0.298 266 F C 2.775 178.663 175.800 0.147 0.000 1.096 266 F CA 1.713 59.725 58.000 0.020 0.000 1.275 266 F CB -1.083 37.896 39.000 -0.035 0.000 1.008 266 F HN 0.110 nan 8.300 nan 0.000 0.480 267 T N 0.008 114.716 114.554 0.257 0.000 2.665 267 T HA -0.195 4.147 4.350 -0.013 0.000 0.268 267 T C 2.199 176.965 174.700 0.110 0.000 1.035 267 T CA 1.706 63.919 62.100 0.189 0.000 1.151 267 T CB -0.714 68.308 68.868 0.256 0.000 0.862 267 T HN 0.030 nan 8.240 nan 0.000 0.438 268 V N 1.340 121.283 119.914 0.048 0.000 2.270 268 V HA -0.111 4.001 4.120 -0.013 0.000 0.245 268 V C 2.530 178.606 176.094 -0.030 0.000 1.043 268 V CA 1.495 63.785 62.300 -0.016 0.000 1.014 268 V CB -0.719 31.037 31.823 -0.111 0.000 0.645 268 V HN 0.423 nan 8.190 nan 0.000 0.447 269 L N 0.097 121.315 121.223 -0.009 0.000 2.012 269 L HA -0.205 4.127 4.340 -0.013 0.000 0.210 269 L C 2.739 179.575 176.870 -0.055 0.000 1.073 269 L CA 1.769 56.602 54.840 -0.012 0.000 0.748 269 L CB -0.869 41.255 42.059 0.108 0.000 0.891 269 L HN 0.372 nan 8.230 nan 0.000 0.431 270 A N -0.188 122.663 122.820 0.053 0.000 1.877 270 A HA -0.225 4.087 4.320 -0.013 0.000 0.216 270 A C 2.295 179.798 177.584 -0.135 0.000 1.186 270 A CA 1.822 53.830 52.037 -0.048 0.000 0.620 270 A CB -0.525 18.518 19.000 0.071 0.000 0.822 270 A HN 0.343 nan 8.150 nan 0.000 0.443 271 M N -1.182 118.365 119.600 -0.089 0.000 2.213 271 M HA -0.061 4.411 4.480 -0.013 0.000 0.263 271 M C 0.957 177.092 176.300 -0.275 0.000 1.062 271 M CA 1.105 56.355 55.300 -0.084 0.000 1.105 271 M CB -0.200 32.399 32.600 -0.002 0.000 1.385 271 M HN 0.250 nan 8.290 nan 0.000 0.417 272 M N -0.549 118.844 119.600 -0.344 0.000 2.637 272 M HA 0.129 4.601 4.480 -0.013 0.000 0.286 272 M C -0.235 175.603 176.300 -0.770 0.000 1.246 272 M CA 0.163 55.078 55.300 -0.641 0.000 0.978 272 M CB -0.890 31.612 32.600 -0.164 0.000 1.417 272 M HN -0.085 nan 8.290 nan 0.000 0.487 273 D N 1.282 121.287 120.400 -0.658 0.000 2.671 273 D HA 0.065 4.697 4.640 -0.013 0.000 0.228 273 D C -0.877 175.184 176.300 -0.398 0.000 1.102 273 D CA 0.223 53.968 54.000 -0.424 0.000 1.044 273 D CB -0.225 40.386 40.800 -0.314 0.000 1.113 273 D HN 0.074 nan 8.370 nan 0.000 0.480 274 Y N 0.623 120.778 120.300 -0.242 0.000 2.335 274 Y HA 0.304 4.846 4.550 -0.013 0.000 0.323 274 Y C -1.145 174.520 175.900 -0.392 0.000 1.224 274 Y CA -2.709 55.155 58.100 -0.394 0.000 1.241 274 Y CB 0.800 38.883 38.460 -0.628 0.000 1.235 274 Y HN 0.127 nan 8.280 nan 0.000 0.492 275 P HA 0.015 nan 4.420 nan 0.000 0.255 275 P C -1.368 175.921 177.300 -0.019 0.000 1.357 275 P CA 0.689 63.744 63.100 -0.075 0.000 0.839 275 P CB -0.278 31.442 31.700 0.034 0.000 1.356 276 Y N -3.917 116.321 120.300 -0.102 0.000 2.638 276 Y HA 0.752 5.294 4.550 -0.013 0.000 0.335 276 Y C -3.145 172.711 175.900 -0.074 0.000 1.155 276 Y CA -3.777 54.224 58.100 -0.166 0.000 1.046 276 Y CB -0.399 37.724 38.460 -0.561 0.000 1.303 276 Y HN -0.369 nan 8.280 nan 0.000 0.460 277 P HA 0.281 nan 4.420 nan 0.000 0.269 277 P C -0.415 176.981 177.300 0.160 0.000 1.209 277 P CA 0.276 63.443 63.100 0.111 0.000 0.776 277 P CB 0.958 32.725 31.700 0.113 0.000 0.876 278 T N -2.080 112.542 114.554 0.114 0.000 2.816 278 T HA 0.570 4.912 4.350 -0.013 0.000 0.299 278 T C -1.366 173.415 174.700 0.135 0.000 1.230 278 T CA -0.590 61.593 62.100 0.139 0.000 1.007 278 T CB 1.715 70.669 68.868 0.145 0.000 1.289 278 T HN 0.256 nan 8.240 nan 0.000 0.508 279 D N -0.051 120.445 120.400 0.160 0.000 3.118 279 D HA 0.302 4.934 4.640 -0.013 0.000 0.286 279 D C -0.526 175.897 176.300 0.205 0.000 1.255 279 D CA -0.613 53.470 54.000 0.138 0.000 0.748 279 D CB 0.249 41.104 40.800 0.091 0.000 1.332 279 D HN 0.336 nan 8.370 nan 0.000 0.575 280 F N 1.028 121.022 119.950 0.073 0.000 2.304 280 F HA 0.308 4.827 4.527 -0.013 0.000 0.267 280 F C 1.480 177.315 175.800 0.058 0.000 1.062 280 F CA 0.623 58.672 58.000 0.082 0.000 1.112 280 F CB -0.290 38.804 39.000 0.156 0.000 1.118 280 F HN 0.106 nan 8.300 nan 0.000 0.575 281 L N -0.239 120.943 121.223 -0.068 0.000 2.156 281 L HA 0.204 4.536 4.340 -0.013 0.000 0.208 281 L C 0.936 177.751 176.870 -0.091 0.000 1.095 281 L CA 0.857 55.583 54.840 -0.190 0.000 0.770 281 L CB -0.939 41.048 42.059 -0.120 0.000 0.914 281 L HN 0.421 nan 8.230 nan 0.000 0.439 282 G N -1.319 107.470 108.800 -0.019 0.000 2.466 282 G HA2 0.288 4.240 3.960 -0.013 0.000 0.291 282 G HA3 0.288 4.240 3.960 -0.013 0.000 0.291 282 G C -3.061 171.850 174.900 0.019 0.000 1.460 282 G CA -0.679 44.412 45.100 -0.014 0.000 0.791 282 G HN -0.345 nan 8.290 nan 0.000 0.505 283 P HA 0.431 nan 4.420 nan 0.000 0.271 283 P C -0.684 176.626 177.300 0.017 0.000 1.233 283 P CA 0.116 63.234 63.100 0.029 0.000 0.764 283 P CB 0.960 32.674 31.700 0.024 0.000 0.825 284 L N 5.779 127.020 121.223 0.030 0.000 2.409 284 L HA 0.527 4.859 4.340 -0.013 0.000 0.262 284 L C -2.204 174.674 176.870 0.015 0.000 0.992 284 L CA -2.594 52.251 54.840 0.009 0.000 0.817 284 L CB 2.948 45.006 42.059 -0.002 0.000 1.350 284 L HN 0.171 nan 8.230 nan 0.000 0.411 285 P HA 0.163 nan 4.420 nan 0.000 0.275 285 P C -0.735 176.559 177.300 -0.010 0.000 1.266 285 P CA -0.468 62.635 63.100 0.005 0.000 0.793 285 P CB 0.582 32.281 31.700 -0.002 0.000 1.074 286 A N 1.057 123.878 122.820 0.001 0.000 2.531 286 A HA 0.031 4.343 4.320 -0.013 0.000 0.236 286 A C 0.668 178.225 177.584 -0.046 0.000 1.062 286 A CA 0.036 52.061 52.037 -0.021 0.000 0.760 286 A CB -1.184 17.829 19.000 0.022 0.000 0.995 286 A HN 0.718 nan 8.150 nan 0.000 0.501 287 N N 0.743 119.395 118.700 -0.079 0.000 2.688 287 N HA -0.142 4.591 4.740 -0.013 0.000 0.258 287 N C -1.992 173.454 175.510 -0.106 0.000 1.016 287 N CA 1.013 54.004 53.050 -0.098 0.000 0.747 287 N CB -0.927 37.518 38.487 -0.070 0.000 0.895 287 N HN 0.613 nan 8.380 nan 0.000 0.543 288 P HA -0.032 nan 4.420 nan 0.000 0.229 288 P C 1.541 178.768 177.300 -0.121 0.000 1.160 288 P CA 0.306 63.346 63.100 -0.100 0.000 0.777 288 P CB 0.374 32.016 31.700 -0.095 0.000 0.814 289 V N 1.702 121.488 119.914 -0.214 0.000 2.261 289 V HA -0.247 3.865 4.120 -0.013 0.000 0.246 289 V C 2.890 178.843 176.094 -0.234 0.000 1.047 289 V CA 2.257 64.332 62.300 -0.376 0.000 1.015 289 V CB -1.201 30.222 31.823 -0.667 0.000 0.642 289 V HN 0.162 nan 8.190 nan 0.000 0.446 290 K N 0.084 120.380 120.400 -0.173 0.000 2.044 290 K HA -0.202 4.111 4.320 -0.013 0.000 0.210 290 K C 2.044 178.619 176.600 -0.041 0.000 1.049 290 K CA 2.115 58.347 56.287 -0.091 0.000 0.927 290 K CB -0.327 32.127 32.500 -0.076 0.000 0.713 290 K HN 0.307 nan 8.250 nan 0.000 0.443 291 V N 0.952 120.840 119.914 -0.042 0.000 2.332 291 V HA -0.209 3.903 4.120 -0.013 0.000 0.248 291 V C 2.476 178.571 176.094 0.001 0.000 1.055 291 V CA 2.156 64.444 62.300 -0.019 0.000 1.038 291 V CB -1.054 30.755 31.823 -0.024 0.000 0.651 291 V HN 0.668 nan 8.190 nan 0.000 0.450 292 G N -1.221 107.585 108.800 0.011 0.000 2.421 292 G HA2 -0.269 3.684 3.960 -0.013 0.000 0.216 292 G HA3 -0.269 3.684 3.960 -0.013 0.000 0.216 292 G C 1.759 176.719 174.900 0.100 0.000 1.171 292 G CA 1.323 46.454 45.100 0.051 0.000 0.775 292 G HN 0.528 nan 8.290 nan 0.000 0.543 293 c N 0.704 119.387 118.600 0.137 0.000 2.432 293 c HA -0.033 4.530 4.570 -0.013 0.000 0.277 293 c C 2.639 176.773 174.090 0.073 0.000 1.249 293 c CA 0.902 57.314 56.329 0.138 0.000 1.725 293 c CB -0.668 41.919 42.510 0.129 0.000 2.028 293 c HN 0.466 nan 8.230 nan 0.000 0.477 294 D N 0.374 120.799 120.400 0.041 0.000 2.116 294 D HA -0.139 4.494 4.640 -0.013 0.000 0.193 294 D C 2.321 178.638 176.300 0.028 0.000 0.998 294 D CA 1.261 55.277 54.000 0.027 0.000 0.836 294 D CB -0.476 40.332 40.800 0.013 0.000 0.951 294 D HN 0.527 nan 8.370 nan 0.000 0.449 295 R N 0.050 120.566 120.500 0.027 0.000 2.073 295 R HA -0.044 4.288 4.340 -0.013 0.000 0.234 295 R C 2.539 178.858 176.300 0.032 0.000 1.134 295 R CA 0.524 56.638 56.100 0.023 0.000 0.952 295 R CB -0.517 29.792 30.300 0.015 0.000 0.850 295 R HN 0.196 nan 8.270 nan 0.000 0.433 296 L N 0.907 122.158 121.223 0.047 0.000 2.017 296 L HA -0.167 4.165 4.340 -0.013 0.000 0.208 296 L C 2.013 178.911 176.870 0.048 0.000 1.073 296 L CA 1.459 56.332 54.840 0.055 0.000 0.745 296 L CB -0.093 42.017 42.059 0.084 0.000 0.894 296 L HN 0.186 nan 8.230 nan 0.000 0.432 297 L N -0.694 120.557 121.223 0.048 0.000 2.291 297 L HA -0.085 4.247 4.340 -0.013 0.000 0.214 297 L C 2.412 179.300 176.870 0.029 0.000 1.120 297 L CA 1.010 55.873 54.840 0.039 0.000 0.799 297 L CB -0.334 41.748 42.059 0.039 0.000 0.925 297 L HN 0.439 nan 8.230 nan 0.000 0.446 298 S N -1.968 113.748 115.700 0.027 0.000 2.575 298 S HA 0.086 4.549 4.470 -0.013 0.000 0.215 298 S C 0.609 175.221 174.600 0.021 0.000 0.966 298 S CA -0.304 57.909 58.200 0.021 0.000 0.911 298 S CB -0.049 63.161 63.200 0.017 0.000 0.780 298 S HN 0.153 nan 8.310 nan 0.000 0.514 299 E N 1.106 121.320 120.200 0.025 0.000 2.216 299 E HA 0.554 4.896 4.350 -0.013 0.000 0.279 299 E C 0.874 177.491 176.600 0.028 0.000 0.997 299 E CA 0.007 56.422 56.400 0.025 0.000 0.817 299 E CB 1.600 31.317 29.700 0.029 0.000 1.096 299 E HN 0.271 nan 8.360 nan 0.000 0.393 300 A N 3.843 126.679 122.820 0.028 0.000 1.930 300 A HA -0.147 4.165 4.320 -0.013 0.000 0.217 300 A C 0.810 178.416 177.584 0.036 0.000 1.175 300 A CA 1.088 53.143 52.037 0.029 0.000 0.627 300 A CB -0.024 18.993 19.000 0.028 0.000 0.815 300 A HN 0.567 nan 8.150 nan 0.000 0.443 301 Q N -0.339 119.486 119.800 0.042 0.000 2.274 301 Q HA 0.315 4.648 4.340 -0.013 0.000 0.256 301 Q C 0.449 176.482 176.000 0.056 0.000 0.927 301 Q CA -0.863 54.971 55.803 0.052 0.000 0.939 301 Q CB 1.154 29.929 28.738 0.063 0.000 1.201 301 Q HN 0.247 nan 8.270 nan 0.000 0.426 302 R N 1.858 122.391 120.500 0.055 0.000 2.105 302 R HA -0.120 4.212 4.340 -0.013 0.000 0.239 302 R C 1.708 178.050 176.300 0.071 0.000 1.135 302 R CA 1.381 57.511 56.100 0.050 0.000 0.967 302 R CB -0.380 29.943 30.300 0.037 0.000 0.861 302 R HN 0.734 nan 8.270 nan 0.000 0.442 303 I N 0.354 120.985 120.570 0.101 0.000 2.315 303 I HA -0.222 3.940 4.170 -0.013 0.000 0.248 303 I C 1.908 178.133 176.117 0.179 0.000 1.117 303 I CA 1.384 62.786 61.300 0.169 0.000 1.404 303 I CB -0.510 37.610 38.000 0.201 0.000 1.071 303 I HN 0.128 nan 8.210 nan 0.000 0.419 304 T N 0.520 115.138 114.554 0.107 0.000 2.788 304 T HA -0.107 4.235 4.350 -0.013 0.000 0.268 304 T C 1.934 176.664 174.700 0.050 0.000 1.044 304 T CA 1.440 63.574 62.100 0.057 0.000 1.139 304 T CB -0.643 68.245 68.868 0.034 0.000 0.867 304 T HN 0.574 nan 8.240 nan 0.000 0.454 305 G N 1.319 110.155 108.800 0.060 0.000 2.402 305 G HA2 -0.128 3.824 3.960 -0.013 0.000 0.216 305 G HA3 -0.128 3.824 3.960 -0.013 0.000 0.216 305 G C 1.507 176.450 174.900 0.071 0.000 1.162 305 G CA 0.582 45.714 45.100 0.054 0.000 0.777 305 G HN 0.394 nan 8.290 nan 0.000 0.539 306 L N 0.722 122.008 121.223 0.106 0.000 2.046 306 L HA 0.035 4.367 4.340 -0.013 0.000 0.208 306 L C 2.790 179.787 176.870 0.212 0.000 1.077 306 L CA 2.245 57.181 54.840 0.159 0.000 0.747 306 L CB -0.551 41.599 42.059 0.152 0.000 0.896 306 L HN 0.275 nan 8.230 nan 0.000 0.432 307 R N -0.600 119.991 120.500 0.151 0.000 2.083 307 R HA -0.206 4.126 4.340 -0.013 0.000 0.237 307 R C 2.101 178.424 176.300 0.038 0.000 1.137 307 R CA 1.688 57.733 56.100 -0.091 0.000 0.951 307 R CB -0.438 29.735 30.300 -0.213 0.000 0.851 307 R HN 0.486 nan 8.270 nan 0.000 0.434 308 A N 1.254 124.089 122.820 0.025 0.000 1.898 308 A HA -0.124 4.188 4.320 -0.013 0.000 0.216 308 A C 2.186 179.781 177.584 0.019 0.000 1.181 308 A CA 1.206 53.257 52.037 0.023 0.000 0.620 308 A CB -0.624 18.383 19.000 0.010 0.000 0.819 308 A HN 0.473 nan 8.150 nan 0.000 0.442 309 L N -0.327 120.897 121.223 0.001 0.000 1.989 309 L HA -0.190 4.142 4.340 -0.013 0.000 0.211 309 L C 2.750 179.548 176.870 -0.120 0.000 1.071 309 L CA 1.914 56.714 54.840 -0.066 0.000 0.749 309 L CB -0.406 41.585 42.059 -0.114 0.000 0.890 309 L HN 0.365 nan 8.230 nan 0.000 0.431 310 A N -0.185 122.579 122.820 -0.093 0.000 2.032 310 A HA -0.185 4.127 4.320 -0.013 0.000 0.221 310 A C 2.260 179.836 177.584 -0.013 0.000 1.165 310 A CA 1.615 53.590 52.037 -0.102 0.000 0.645 310 A CB -1.537 17.432 19.000 -0.051 0.000 0.807 310 A HN 0.618 nan 8.150 nan 0.000 0.453 311 G N -0.327 108.538 108.800 0.110 0.000 2.448 311 G HA2 -0.143 3.809 3.960 -0.013 0.000 0.219 311 G HA3 -0.143 3.809 3.960 -0.013 0.000 0.219 311 G C 1.458 176.393 174.900 0.059 0.000 1.127 311 G CA 0.903 46.113 45.100 0.184 0.000 0.766 311 G HN 0.471 nan 8.290 nan 0.000 0.552 312 L N -0.003 121.208 121.223 -0.021 0.000 2.079 312 L HA -0.108 4.224 4.340 -0.013 0.000 0.210 312 L C 2.789 179.596 176.870 -0.104 0.000 1.081 312 L CA 0.660 55.467 54.840 -0.055 0.000 0.752 312 L CB -0.207 41.806 42.059 -0.076 0.000 0.896 312 L HN 0.153 nan 8.230 nan 0.000 0.433 313 V N -2.487 117.303 119.914 -0.207 0.000 2.575 313 V HA -0.148 3.965 4.120 -0.013 0.000 0.242 313 V C 1.375 177.240 176.094 -0.383 0.000 1.045 313 V CA 1.079 63.138 62.300 -0.402 0.000 1.065 313 V CB -0.235 31.151 31.823 -0.727 0.000 0.717 313 V HN 0.290 nan 8.190 nan 0.000 0.467 314 Y N -0.765 119.502 120.300 -0.055 0.000 2.467 314 Y HA 0.364 4.906 4.550 -0.013 0.000 0.250 314 Y C 1.316 177.328 175.900 0.185 0.000 1.155 314 Y CA -0.091 58.038 58.100 0.048 0.000 1.249 314 Y CB 0.286 38.734 38.460 -0.020 0.000 1.146 314 Y HN 0.294 nan 8.280 nan 0.000 0.524 315 N N -0.093 118.767 118.700 0.267 0.000 2.598 315 N HA 0.275 5.007 4.740 -0.013 0.000 0.295 315 N C 0.879 176.435 175.510 0.078 0.000 1.729 315 N CA 0.544 53.705 53.050 0.186 0.000 0.877 315 N CB 0.110 38.728 38.487 0.217 0.000 1.405 315 N HN 0.081 nan 8.380 nan 0.000 0.491 316 A N -0.270 122.581 122.820 0.052 0.000 1.940 316 A HA -0.155 4.157 4.320 -0.013 0.000 0.219 316 A C 2.046 179.638 177.584 0.013 0.000 1.176 316 A CA 2.143 54.191 52.037 0.019 0.000 0.631 316 A CB -0.654 18.350 19.000 0.007 0.000 0.814 316 A HN 0.504 nan 8.150 nan 0.000 0.446 317 S N -1.973 113.735 115.700 0.013 0.000 2.562 317 S HA 0.354 4.816 4.470 -0.013 0.000 0.221 317 S C 1.457 176.049 174.600 -0.014 0.000 0.975 317 S CA 1.102 59.303 58.200 0.001 0.000 0.918 317 S CB -0.376 62.824 63.200 -0.001 0.000 0.772 317 S HN 1.979 nan 8.310 nan 0.000 0.531 318 G N 1.310 110.100 108.800 -0.017 0.000 2.148 318 G HA2 -0.321 3.632 3.960 -0.013 0.000 0.254 318 G HA3 -0.321 3.632 3.960 -0.013 0.000 0.254 318 G C 0.745 175.592 174.900 -0.090 0.000 0.981 318 G CA 0.651 45.726 45.100 -0.040 0.000 0.670 318 G HN 1.410 nan 8.290 nan 0.000 0.528 319 S N -0.924 114.712 115.700 -0.106 0.000 2.554 319 S HA 0.407 4.870 4.470 -0.013 0.000 0.226 319 S C 0.290 174.695 174.600 -0.325 0.000 0.980 319 S CA 0.002 58.084 58.200 -0.196 0.000 0.939 319 S CB 0.660 63.792 63.200 -0.113 0.000 0.832 319 S HN 0.328 nan 8.310 nan 0.000 0.486 320 E N 1.957 122.018 120.200 -0.231 0.000 2.200 320 E HA 0.257 4.599 4.350 -0.013 0.000 0.283 320 E C 0.256 176.661 176.600 -0.324 0.000 1.015 320 E CA -0.439 55.826 56.400 -0.225 0.000 0.819 320 E CB 0.464 30.139 29.700 -0.042 0.000 1.081 320 E HN 0.366 nan 8.360 nan 0.000 0.397 321 H N 0.397 119.408 119.070 -0.099 0.000 2.470 321 H HA 0.032 4.581 4.556 -0.013 0.000 0.289 321 H C 0.949 176.141 175.328 -0.226 0.000 1.033 321 H CA 0.523 56.485 56.048 -0.143 0.000 1.331 321 H CB 0.307 30.012 29.762 -0.095 0.000 1.414 321 H HN 0.560 nan 8.280 nan 0.000 0.545 322 c N -1.779 116.742 118.600 -0.132 0.000 3.288 322 c HA 0.550 5.112 4.570 -0.013 0.000 0.318 322 c C -1.162 172.817 174.090 -0.185 0.000 1.356 322 c CA -1.390 54.809 56.329 -0.218 0.000 1.359 322 c CB 0.671 43.133 42.510 -0.081 0.000 1.688 322 c HN 0.070 nan 8.230 nan 0.000 0.467 323 Y N 0.842 121.093 120.300 -0.081 0.000 2.367 323 Y HA 0.401 4.943 4.550 -0.013 0.000 0.342 323 Y C 0.584 176.371 175.900 -0.189 0.000 0.979 323 Y CA -0.161 57.856 58.100 -0.139 0.000 1.161 323 Y CB 0.540 38.848 38.460 -0.254 0.000 1.155 323 Y HN 0.735 nan 8.280 nan 0.000 0.503 324 D N 5.128 125.555 120.400 0.044 0.000 2.435 324 D HA 0.048 4.681 4.640 -0.013 0.000 0.230 324 D C 1.297 177.543 176.300 -0.090 0.000 1.215 324 D CA 0.022 54.035 54.000 0.022 0.000 0.947 324 D CB 0.242 41.096 40.800 0.091 0.000 1.048 324 D HN 0.711 nan 8.370 nan 0.000 0.512 325 I N 0.547 120.956 120.570 -0.269 0.000 2.454 325 I HA -0.210 3.952 4.170 -0.013 0.000 0.254 325 I C 1.058 177.046 176.117 -0.214 0.000 1.156 325 I CA 0.862 61.810 61.300 -0.587 0.000 1.433 325 I CB -0.375 37.204 38.000 -0.702 0.000 1.082 325 I HN 0.163 nan 8.210 nan 0.000 0.432 326 Y N 1.159 121.471 120.300 0.019 0.000 2.314 326 Y HA 0.040 4.582 4.550 -0.013 0.000 0.294 326 Y C 2.880 178.929 175.900 0.248 0.000 1.119 326 Y CA 1.315 59.493 58.100 0.131 0.000 1.179 326 Y CB -0.230 38.273 38.460 0.072 0.000 1.025 326 Y HN 0.079 nan 8.280 nan 0.000 0.541 327 R N 0.374 121.079 120.500 0.342 0.000 2.119 327 R HA -0.042 4.290 4.340 -0.013 0.000 0.222 327 R C 1.504 177.954 176.300 0.250 0.000 1.088 327 R CA 1.013 57.326 56.100 0.356 0.000 0.984 327 R CB -0.263 30.177 30.300 0.233 0.000 0.884 327 R HN 0.343 nan 8.270 nan 0.000 0.447 328 L N -0.609 120.737 121.223 0.204 0.000 2.418 328 L HA 0.081 4.414 4.340 -0.013 0.000 0.218 328 L C 0.071 177.118 176.870 0.296 0.000 1.125 328 L CA 0.262 55.241 54.840 0.232 0.000 0.835 328 L CB 0.177 42.401 42.059 0.276 0.000 0.953 328 L HN 0.143 nan 8.230 nan 0.000 0.454 329 Y N -0.041 120.360 120.300 0.167 0.000 2.331 329 Y HA 0.385 4.927 4.550 -0.013 0.000 0.326 329 Y C -0.839 175.215 175.900 0.256 0.000 1.020 329 Y CA -1.078 57.128 58.100 0.178 0.000 1.136 329 Y CB 0.691 39.308 38.460 0.261 0.000 1.157 329 Y HN -0.005 nan 8.280 nan 0.000 0.444 330 H N 3.481 122.347 119.070 -0.339 0.000 2.685 330 H HA 0.249 4.797 4.556 -0.013 0.000 0.286 330 H C -0.032 175.070 175.328 -0.376 0.000 1.102 330 H CA -0.587 55.349 56.048 -0.187 0.000 1.254 330 H CB 1.404 31.147 29.762 -0.032 0.000 1.397 330 H HN 0.542 nan 8.280 nan 0.000 0.473 331 S N 2.697 118.362 115.700 -0.059 0.000 2.525 331 S HA 0.256 4.718 4.470 -0.013 0.000 0.285 331 S C 0.657 175.194 174.600 -0.105 0.000 1.283 331 S CA -0.280 57.895 58.200 -0.042 0.000 1.072 331 S CB -0.593 62.680 63.200 0.122 0.000 0.867 331 S HN 0.806 nan 8.310 nan 0.000 0.492 332 c N 2.897 121.353 118.600 -0.240 0.000 3.295 332 c HA 0.905 5.467 4.570 -0.013 0.000 0.370 332 c C 1.624 175.378 174.090 -0.559 0.000 1.974 332 c CA -0.188 55.940 56.329 -0.335 0.000 1.282 332 c CB 0.791 43.311 42.510 0.016 0.000 2.380 332 c HN 0.832 nan 8.230 nan 0.000 0.443 333 A N -0.241 122.370 122.820 -0.348 0.000 2.209 333 A HA 0.149 4.461 4.320 -0.013 0.000 0.212 333 A C 0.611 178.116 177.584 -0.131 0.000 1.158 333 A CA 1.593 53.553 52.037 -0.128 0.000 0.742 333 A CB -0.616 18.471 19.000 0.144 0.000 0.790 333 A HN 0.863 nan 8.150 nan 0.000 0.472 334 D N -0.640 119.689 120.400 -0.119 0.000 2.412 334 D HA 0.341 4.973 4.640 -0.013 0.000 0.224 334 D C -2.143 174.111 176.300 -0.076 0.000 1.093 334 D CA -2.191 51.822 54.000 0.022 0.000 0.850 334 D CB 1.488 42.465 40.800 0.295 0.000 1.046 334 D HN -0.025 nan 8.370 nan 0.000 0.507 335 P HA -0.056 nan 4.420 nan 0.000 0.226 335 P C 1.105 178.494 177.300 0.149 0.000 1.153 335 P CA 0.968 64.014 63.100 -0.090 0.000 0.777 335 P CB 0.120 31.837 31.700 0.028 0.000 0.794 336 T N -4.367 110.238 114.554 0.086 0.000 3.129 336 T HA 0.393 4.735 4.350 -0.013 0.000 0.251 336 T C 0.839 175.666 174.700 0.212 0.000 1.117 336 T CA 0.189 62.312 62.100 0.038 0.000 1.034 336 T CB -0.791 67.813 68.868 -0.439 0.000 0.968 336 T HN 0.242 nan 8.240 nan 0.000 0.526 337 G N -0.920 108.027 108.800 0.245 0.000 3.069 337 G HA2 -0.080 3.872 3.960 -0.013 0.000 0.686 337 G HA3 -0.080 3.872 3.960 -0.013 0.000 0.686 337 G C 0.219 175.216 174.900 0.162 0.000 1.161 337 G CA -0.633 44.600 45.100 0.221 0.000 0.804 337 G HN 0.327 nan 8.290 nan 0.000 0.608 338 c N 2.043 120.698 118.600 0.092 0.000 2.735 338 c HA 0.667 5.229 4.570 -0.013 0.000 0.271 338 c C 2.166 176.337 174.090 0.135 0.000 1.281 338 c CA 1.312 57.776 56.329 0.225 0.000 1.719 338 c CB -1.235 41.442 42.510 0.279 0.000 2.024 338 c HN 2.548 nan 8.230 nan 0.000 0.566 339 G N 1.150 109.971 108.800 0.034 0.000 2.568 339 G HA2 -0.009 3.943 3.960 -0.013 0.000 0.222 339 G HA3 -0.009 3.943 3.960 -0.013 0.000 0.222 339 G C -0.225 174.662 174.900 -0.021 0.000 1.321 339 G CA 0.020 45.127 45.100 0.012 0.000 0.893 339 G HN 0.778 nan 8.290 nan 0.000 0.569 340 T N -2.494 112.062 114.554 0.003 0.000 2.901 340 T HA 0.955 5.297 4.350 -0.013 0.000 0.293 340 T C 0.934 175.708 174.700 0.123 0.000 1.084 340 T CA 0.742 62.855 62.100 0.022 0.000 1.008 340 T CB 1.556 70.375 68.868 -0.082 0.000 1.170 340 T HN 3.010 nan 8.240 nan 0.000 0.509 341 G N 1.467 110.374 108.800 0.179 0.000 2.698 341 G HA2 -0.040 3.913 3.960 -0.013 0.000 0.225 341 G HA3 -0.040 3.913 3.960 -0.013 0.000 0.225 341 G C -2.308 172.711 174.900 0.199 0.000 1.345 341 G CA -0.259 44.944 45.100 0.171 0.000 0.871 341 G HN 0.721 nan 8.290 nan 0.000 0.540 342 P HA 0.019 nan 4.420 nan 0.000 0.215 342 P C 1.264 178.684 177.300 0.200 0.000 1.153 342 P CA 1.742 64.951 63.100 0.182 0.000 0.853 342 P CB -0.024 31.763 31.700 0.145 0.000 0.788 343 D N -0.564 119.981 120.400 0.242 0.000 2.144 343 D HA -0.120 4.512 4.640 -0.013 0.000 0.199 343 D C 1.995 178.555 176.300 0.433 0.000 0.984 343 D CA 1.547 55.779 54.000 0.387 0.000 0.834 343 D CB -0.761 40.292 40.800 0.421 0.000 0.955 343 D HN 0.090 nan 8.370 nan 0.000 0.465 344 A N 0.877 123.894 122.820 0.327 0.000 1.930 344 A HA -0.157 4.155 4.320 -0.013 0.000 0.217 344 A C 2.179 179.995 177.584 0.387 0.000 1.175 344 A CA 1.023 53.268 52.037 0.346 0.000 0.627 344 A CB -0.297 18.858 19.000 0.258 0.000 0.815 344 A HN 0.105 nan 8.150 nan 0.000 0.443 345 R N -0.575 120.141 120.500 0.360 0.000 2.075 345 R HA -0.051 4.281 4.340 -0.013 0.000 0.232 345 R C 2.510 178.935 176.300 0.207 0.000 1.126 345 R CA 1.148 57.511 56.100 0.438 0.000 0.963 345 R CB -0.484 30.105 30.300 0.482 0.000 0.858 345 R HN 0.501 nan 8.270 nan 0.000 0.435 346 A N 1.106 123.987 122.820 0.101 0.000 1.908 346 A HA -0.205 4.107 4.320 -0.013 0.000 0.218 346 A C 1.885 179.533 177.584 0.107 0.000 1.181 346 A CA 1.123 53.092 52.037 -0.113 0.000 0.627 346 A CB -0.897 17.779 19.000 -0.541 0.000 0.818 346 A HN 0.643 nan 8.150 nan 0.000 0.445 347 W N 0.573 121.981 121.300 0.179 0.000 2.443 347 W HA -0.133 4.518 4.660 -0.014 0.000 0.296 347 W C 1.509 178.072 176.519 0.072 0.000 1.202 347 W CA 1.673 59.121 57.345 0.172 0.000 1.312 347 W CB -0.237 29.336 29.460 0.188 0.000 1.120 347 W HN 0.485 nan 8.180 nan 0.000 0.536 348 D N -0.020 120.410 120.400 0.051 0.000 2.133 348 D HA -0.312 4.320 4.640 -0.013 0.000 0.195 348 D C 1.925 178.115 176.300 -0.183 0.000 0.997 348 D CA 1.853 55.880 54.000 0.044 0.000 0.840 348 D CB -0.882 40.190 40.800 0.453 0.000 0.947 348 D HN 0.238 nan 8.370 nan 0.000 0.452 349 Y N 1.063 121.021 120.300 -0.570 0.000 2.145 349 Y HA -0.190 4.352 4.550 -0.013 0.000 0.286 349 Y C 2.342 177.919 175.900 -0.539 0.000 1.145 349 Y CA 1.939 59.492 58.100 -0.911 0.000 1.148 349 Y CB -0.335 37.407 38.460 -1.196 0.000 0.981 349 Y HN 0.066 nan 8.280 nan 0.000 0.507 350 Q N -0.229 119.287 119.800 -0.473 0.000 2.096 350 Q HA -0.227 4.105 4.340 -0.013 0.000 0.204 350 Q C 2.411 178.025 176.000 -0.643 0.000 0.982 350 Q CA 1.558 57.036 55.803 -0.541 0.000 0.850 350 Q CB -0.479 27.938 28.738 -0.535 0.000 0.901 350 Q HN 0.610 nan 8.270 nan 0.000 0.422 351 A N -0.179 122.189 122.820 -0.754 0.000 2.168 351 A HA -0.101 4.212 4.320 -0.013 0.000 0.215 351 A C 1.925 179.349 177.584 -0.267 0.000 1.152 351 A CA 0.678 52.400 52.037 -0.525 0.000 0.716 351 A CB -0.299 18.400 19.000 -0.501 0.000 0.794 351 A HN 0.440 nan 8.150 nan 0.000 0.465 352 c N -0.802 117.617 118.600 -0.303 0.000 2.791 352 c HA 0.212 4.774 4.570 -0.013 0.000 0.270 352 c C 2.320 176.223 174.090 -0.311 0.000 1.257 352 c CA 1.045 57.252 56.329 -0.202 0.000 1.699 352 c CB -1.145 41.312 42.510 -0.089 0.000 1.904 352 c HN 0.818 nan 8.230 nan 0.000 0.603 353 T N -3.186 111.138 114.554 -0.383 0.000 3.409 353 T HA 0.138 4.481 4.350 -0.013 0.000 0.242 353 T C 1.274 175.878 174.700 -0.159 0.000 1.000 353 T CA 0.181 62.083 62.100 -0.330 0.000 1.180 353 T CB 0.045 68.592 68.868 -0.534 0.000 1.210 353 T HN 0.331 nan 8.240 nan 0.000 0.373 354 E N 0.409 120.533 120.200 -0.127 0.000 2.244 354 E HA 0.289 4.631 4.350 -0.013 0.000 0.196 354 E C -0.074 176.532 176.600 0.010 0.000 0.939 354 E CA 0.046 56.476 56.400 0.049 0.000 0.884 354 E CB 0.562 30.364 29.700 0.170 0.000 0.850 354 E HN 0.381 nan 8.360 nan 0.000 0.481 355 I N 3.137 123.637 120.570 -0.118 0.000 2.304 355 I HA 0.149 4.311 4.170 -0.013 0.000 0.291 355 I C -0.423 175.638 176.117 -0.094 0.000 1.018 355 I CA -0.325 60.909 61.300 -0.110 0.000 1.260 355 I CB 0.435 38.255 38.000 -0.300 0.000 1.390 355 I HN -0.054 nan 8.210 nan 0.000 0.475 356 N N 8.392 127.077 118.700 -0.025 0.000 2.462 356 N HA 0.335 5.067 4.740 -0.013 0.000 0.242 356 N C -0.365 175.116 175.510 -0.048 0.000 1.010 356 N CA -0.259 52.764 53.050 -0.045 0.000 0.939 356 N CB 2.022 40.480 38.487 -0.048 0.000 1.127 356 N HN 0.482 nan 8.380 nan 0.000 0.509 357 L N 1.807 123.022 121.223 -0.013 0.000 2.784 357 L HA 0.212 4.544 4.340 -0.013 0.000 0.241 357 L C 0.510 177.400 176.870 0.034 0.000 1.352 357 L CA -0.421 54.407 54.840 -0.021 0.000 0.911 357 L CB 0.272 42.460 42.059 0.216 0.000 1.227 357 L HN 0.361 nan 8.230 nan 0.000 0.501 358 T N -2.980 111.484 114.554 -0.151 0.000 3.629 358 T HA 0.399 4.741 4.350 -0.013 0.000 0.317 358 T C -0.227 174.491 174.700 0.029 0.000 1.690 358 T CA -0.276 61.854 62.100 0.049 0.000 1.276 358 T CB -0.662 68.116 68.868 -0.150 0.000 1.205 358 T HN -0.071 nan 8.240 nan 0.000 0.824 359 F N 1.777 121.890 119.950 0.270 0.000 2.404 359 F HA 0.696 5.215 4.527 -0.013 0.000 0.339 359 F C 0.669 176.647 175.800 0.297 0.000 1.105 359 F CA -1.130 56.997 58.000 0.211 0.000 1.087 359 F CB 1.222 40.270 39.000 0.080 0.000 1.143 359 F HN 0.558 nan 8.300 nan 0.000 0.491 360 A N 1.629 124.743 122.820 0.490 0.000 2.350 360 A HA 0.801 5.114 4.320 -0.013 0.000 0.318 360 A C -0.637 177.131 177.584 0.306 0.000 1.132 360 A CA -0.553 51.672 52.037 0.314 0.000 0.811 360 A CB 1.125 20.239 19.000 0.190 0.000 1.313 360 A HN 0.727 nan 8.150 nan 0.000 0.454 361 S N -0.240 115.468 115.700 0.014 0.000 2.537 361 S HA 0.568 5.030 4.470 -0.013 0.000 0.301 361 S C -0.181 174.383 174.600 -0.060 0.000 1.092 361 S CA -0.261 57.900 58.200 -0.065 0.000 1.048 361 S CB 1.374 64.328 63.200 -0.410 0.000 1.053 361 S HN 0.928 nan 8.310 nan 0.000 0.501 362 N N 0.718 119.395 118.700 -0.039 0.000 2.118 362 N HA 0.117 4.849 4.740 -0.013 0.000 0.226 362 N C 0.250 175.710 175.510 -0.084 0.000 1.305 362 N CA 0.071 53.093 53.050 -0.047 0.000 0.890 362 N CB -0.397 38.089 38.487 -0.002 0.000 1.118 362 N HN 0.681 nan 8.380 nan 0.000 0.511 363 N N -0.946 117.679 118.700 -0.124 0.000 2.863 363 N HA -0.187 4.545 4.740 -0.013 0.000 0.245 363 N C -0.205 175.239 175.510 -0.110 0.000 1.001 363 N CA 1.214 54.170 53.050 -0.158 0.000 0.901 363 N CB -1.202 37.179 38.487 -0.176 0.000 1.124 363 N HN 0.218 nan 8.380 nan 0.000 0.582 364 V N -1.455 118.414 119.914 -0.074 0.000 2.840 364 V HA 0.116 4.228 4.120 -0.013 0.000 0.234 364 V C 1.982 178.047 176.094 -0.049 0.000 1.159 364 V CA 1.678 63.946 62.300 -0.053 0.000 1.194 364 V CB 0.069 31.874 31.823 -0.030 0.000 0.971 364 V HN 0.598 nan 8.190 nan 0.000 0.494 365 T N -0.897 113.639 114.554 -0.030 0.000 3.086 365 T HA 0.197 4.539 4.350 -0.013 0.000 0.250 365 T C 0.072 174.753 174.700 -0.033 0.000 1.074 365 T CA 0.329 62.416 62.100 -0.020 0.000 0.988 365 T CB -0.348 68.526 68.868 0.010 0.000 0.988 365 T HN 0.667 nan 8.240 nan 0.000 0.530 366 D N 0.202 120.562 120.400 -0.065 0.000 2.652 366 D HA 0.398 5.030 4.640 -0.013 0.000 0.285 366 D C 0.817 176.943 176.300 -0.291 0.000 1.173 366 D CA -1.128 52.797 54.000 -0.126 0.000 0.981 366 D CB 0.777 41.606 40.800 0.049 0.000 1.440 366 D HN 0.101 nan 8.370 nan 0.000 0.485 367 M N -1.243 117.994 119.600 -0.604 0.000 2.431 367 M HA 0.384 4.856 4.480 -0.013 0.000 0.237 367 M C -1.040 174.773 176.300 -0.811 0.000 1.130 367 M CA -0.196 54.696 55.300 -0.680 0.000 1.002 367 M CB -0.184 31.975 32.600 -0.736 0.000 1.524 367 M HN 0.083 nan 8.290 nan 0.000 0.482 368 F N 1.423 121.069 119.950 -0.507 0.000 2.450 368 F HA 0.690 5.209 4.527 -0.013 0.000 0.328 368 F C -2.247 173.053 175.800 -0.834 0.000 1.068 368 F CA -2.684 54.791 58.000 -0.874 0.000 1.007 368 F CB -0.029 38.478 39.000 -0.822 0.000 1.251 368 F HN -0.146 nan 8.300 nan 0.000 0.492 369 P HA -0.043 nan 4.420 nan 0.000 0.271 369 P C -0.726 176.332 177.300 -0.402 0.000 1.244 369 P CA -0.195 62.464 63.100 -0.735 0.000 0.793 369 P CB 0.428 31.398 31.700 -1.217 0.000 0.984 370 D N 1.381 121.634 120.400 -0.245 0.000 2.349 370 D HA 0.078 4.710 4.640 -0.013 0.000 0.266 370 D C -0.784 175.455 176.300 -0.101 0.000 1.293 370 D CA 0.608 54.529 54.000 -0.131 0.000 0.926 370 D CB -0.585 40.173 40.800 -0.070 0.000 1.090 370 D HN 0.189 nan 8.370 nan 0.000 0.502 371 L N 6.675 127.832 121.223 -0.111 0.000 2.481 371 L HA 0.308 4.640 4.340 -0.013 0.000 0.255 371 L C -2.180 174.687 176.870 -0.006 0.000 1.192 371 L CA -1.597 53.195 54.840 -0.081 0.000 0.924 371 L CB 1.897 43.845 42.059 -0.185 0.000 1.179 371 L HN 0.191 nan 8.230 nan 0.000 0.491 372 P HA 0.206 nan 4.420 nan 0.000 0.274 372 P C -1.014 176.415 177.300 0.215 0.000 1.237 372 P CA -0.218 62.942 63.100 0.099 0.000 0.793 372 P CB 1.108 32.844 31.700 0.061 0.000 0.977 373 F N 1.151 121.113 119.950 0.020 0.000 3.164 373 F HA 0.262 4.781 4.527 -0.013 0.000 0.375 373 F C -0.337 175.461 175.800 -0.004 0.000 1.257 373 F CA -0.147 57.859 58.000 0.010 0.000 1.171 373 F CB 0.476 39.493 39.000 0.029 0.000 1.588 373 F HN 0.284 nan 8.300 nan 0.000 0.604 374 T N 0.212 114.549 114.554 -0.362 0.000 2.923 374 T HA 0.298 4.640 4.350 -0.013 0.000 0.281 374 T C 0.961 175.377 174.700 -0.472 0.000 0.995 374 T CA -0.564 61.347 62.100 -0.315 0.000 0.985 374 T CB 1.280 70.052 68.868 -0.160 0.000 1.114 374 T HN 0.356 nan 8.240 nan 0.000 0.548 375 D N 0.786 121.000 120.400 -0.310 0.000 2.104 375 D HA -0.104 4.528 4.640 -0.013 0.000 0.194 375 D C 2.472 178.599 176.300 -0.289 0.000 0.994 375 D CA 1.997 55.815 54.000 -0.302 0.000 0.830 375 D CB -0.643 40.039 40.800 -0.197 0.000 0.959 375 D HN 0.889 nan 8.370 nan 0.000 0.452 376 E N 1.197 121.281 120.200 -0.192 0.000 2.072 376 E HA -0.098 4.244 4.350 -0.013 0.000 0.191 376 E C 2.376 178.907 176.600 -0.116 0.000 0.985 376 E CA 0.653 56.983 56.400 -0.118 0.000 0.801 376 E CB -0.978 28.693 29.700 -0.048 0.000 0.750 376 E HN 0.266 nan 8.360 nan 0.000 0.452 377 L N -0.557 120.574 121.223 -0.153 0.000 2.046 377 L HA -0.143 4.190 4.340 -0.013 0.000 0.208 377 L C 3.023 179.832 176.870 -0.101 0.000 1.077 377 L CA 1.786 56.570 54.840 -0.093 0.000 0.747 377 L CB -0.284 41.733 42.059 -0.070 0.000 0.896 377 L HN 0.318 nan 8.230 nan 0.000 0.432 378 R N 0.112 120.387 120.500 -0.375 0.000 2.073 378 R HA -0.200 4.132 4.340 -0.013 0.000 0.234 378 R C 2.291 178.533 176.300 -0.098 0.000 1.134 378 R CA 1.658 57.612 56.100 -0.243 0.000 0.952 378 R CB -0.138 29.874 30.300 -0.481 0.000 0.850 378 R HN 0.431 nan 8.270 nan 0.000 0.433 379 Q N -0.587 119.065 119.800 -0.247 0.000 2.077 379 Q HA -0.241 4.091 4.340 -0.013 0.000 0.206 379 Q C 2.557 178.522 176.000 -0.058 0.000 0.989 379 Q CA 2.857 58.462 55.803 -0.331 0.000 0.853 379 Q CB -0.313 28.120 28.738 -0.508 0.000 0.907 379 Q HN 0.428 nan 8.270 nan 0.000 0.418 380 R N 0.294 120.811 120.500 0.028 0.000 2.066 380 R HA -0.187 4.145 4.340 -0.013 0.000 0.232 380 R C 1.854 178.222 176.300 0.113 0.000 1.131 380 R CA 1.788 57.944 56.100 0.092 0.000 0.955 380 R CB -1.830 28.526 30.300 0.092 0.000 0.851 380 R HN 0.523 nan 8.270 nan 0.000 0.432 381 Y N 0.416 120.745 120.300 0.048 0.000 2.145 381 Y HA -0.226 4.316 4.550 -0.013 0.000 0.286 381 Y C 2.573 178.522 175.900 0.081 0.000 1.145 381 Y CA 1.642 59.788 58.100 0.077 0.000 1.148 381 Y CB -0.539 38.006 38.460 0.141 0.000 0.981 381 Y HN 0.318 nan 8.280 nan 0.000 0.507 382 c N 0.106 118.816 118.600 0.184 0.000 2.457 382 c HA -0.097 4.465 4.570 -0.013 0.000 0.278 382 c C 2.757 176.896 174.090 0.083 0.000 1.309 382 c CA 0.831 57.250 56.329 0.150 0.000 1.735 382 c CB -1.410 41.191 42.510 0.152 0.000 1.992 382 c HN 0.608 nan 8.230 nan 0.000 0.493 383 L N 0.872 122.141 121.223 0.077 0.000 2.017 383 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 383 L C 2.306 179.182 176.870 0.009 0.000 1.073 383 L CA 1.571 56.470 54.840 0.100 0.000 0.745 383 L CB -0.651 41.505 42.059 0.160 0.000 0.894 383 L HN 0.293 nan 8.230 nan 0.000 0.432 384 D N -1.002 119.360 120.400 -0.062 0.000 2.144 384 D HA -0.131 4.501 4.640 -0.013 0.000 0.200 384 D C 2.137 178.284 176.300 -0.255 0.000 0.978 384 D CA 1.589 55.510 54.000 -0.132 0.000 0.833 384 D CB -0.089 40.632 40.800 -0.132 0.000 0.961 384 D HN 0.296 nan 8.370 nan 0.000 0.470 385 T N -1.576 112.727 114.554 -0.418 0.000 2.939 385 T HA -0.012 4.330 4.350 -0.013 0.000 0.254 385 T C 1.300 175.562 174.700 -0.730 0.000 1.041 385 T CA 0.549 62.223 62.100 -0.710 0.000 1.142 385 T CB -0.005 68.201 68.868 -1.102 0.000 0.874 385 T HN 0.259 nan 8.240 nan 0.000 0.452 386 W N 0.133 121.404 121.300 -0.048 0.000 2.741 386 W HA 0.452 5.104 4.660 -0.012 0.000 0.317 386 W C 1.375 177.940 176.519 0.077 0.000 1.029 386 W CA -0.341 57.045 57.345 0.069 0.000 1.511 386 W CB 0.612 30.188 29.460 0.193 0.000 1.025 386 W HN 0.311 nan 8.180 nan 0.000 0.554 387 G N 1.967 110.884 108.800 0.195 0.000 2.221 387 G HA2 -0.166 3.787 3.960 -0.013 0.000 0.265 387 G HA3 -0.166 3.787 3.960 -0.013 0.000 0.265 387 G C -0.261 174.758 174.900 0.197 0.000 1.041 387 G CA 0.394 45.588 45.100 0.156 0.000 0.807 387 G HN 0.478 nan 8.290 nan 0.000 0.502 388 V N -4.088 115.962 119.914 0.226 0.000 2.864 388 V HA 0.872 4.984 4.120 -0.013 0.000 0.314 388 V C 0.124 176.345 176.094 0.212 0.000 1.073 388 V CA -1.784 60.634 62.300 0.197 0.000 0.956 388 V CB 2.206 34.102 31.823 0.121 0.000 1.023 388 V HN 0.577 nan 8.190 nan 0.000 0.435 389 W N 3.981 125.283 121.300 0.002 0.000 2.376 389 W HA 0.585 5.237 4.660 -0.014 0.000 0.312 389 W C -2.799 173.699 176.519 -0.035 0.000 1.060 389 W CA -2.295 55.045 57.345 -0.009 0.000 1.221 389 W CB 1.999 31.453 29.460 -0.011 0.000 1.281 389 W HN 0.509 nan 8.180 nan 0.000 0.456 390 P HA 0.037 nan 4.420 nan 0.000 0.267 390 P C -0.814 176.346 177.300 -0.234 0.000 1.200 390 P CA 0.579 63.475 63.100 -0.340 0.000 0.772 390 P CB 0.477 31.931 31.700 -0.411 0.000 0.855 391 R N 4.100 124.559 120.500 -0.069 0.000 2.505 391 R HA 0.212 4.544 4.340 -0.013 0.000 0.284 391 R C -1.701 174.641 176.300 0.071 0.000 1.324 391 R CA -1.351 54.778 56.100 0.047 0.000 1.432 391 R CB 0.803 31.149 30.300 0.077 0.000 1.107 391 R HN 0.410 nan 8.270 nan 0.000 0.587 392 P HA -0.152 nan 4.420 nan 0.000 0.226 392 P C 0.239 177.569 177.300 0.051 0.000 1.153 392 P CA 1.088 64.190 63.100 0.003 0.000 0.777 392 P CB 0.325 31.992 31.700 -0.055 0.000 0.794 393 D N -1.887 118.570 120.400 0.095 0.000 2.333 393 D HA -0.138 4.494 4.640 -0.013 0.000 0.208 393 D C 1.871 178.254 176.300 0.138 0.000 0.984 393 D CA 0.039 54.100 54.000 0.100 0.000 0.873 393 D CB -1.262 39.600 40.800 0.102 0.000 0.935 393 D HN 0.299 nan 8.370 nan 0.000 0.521 394 W N 1.253 122.550 121.300 -0.005 0.000 2.418 394 W HA -0.075 4.578 4.660 -0.012 0.000 0.292 394 W C 1.497 178.012 176.519 -0.008 0.000 1.213 394 W CA 0.104 57.440 57.345 -0.015 0.000 1.283 394 W CB -0.144 29.304 29.460 -0.021 0.000 1.119 394 W HN -0.043 nan 8.180 nan 0.000 0.542 395 L N 1.158 122.295 121.223 -0.143 0.000 2.083 395 L HA -0.228 4.104 4.340 -0.013 0.000 0.209 395 L C 2.587 179.349 176.870 -0.180 0.000 1.083 395 L CA 1.508 56.254 54.840 -0.158 0.000 0.752 395 L CB -1.218 40.891 42.059 0.084 0.000 0.899 395 L HN 0.033 nan 8.230 nan 0.000 0.433 396 L N -1.338 119.820 121.223 -0.107 0.000 2.027 396 L HA -0.174 4.158 4.340 -0.013 0.000 0.206 396 L C 2.340 179.119 176.870 -0.152 0.000 1.074 396 L CA 2.334 57.134 54.840 -0.066 0.000 0.745 396 L CB -1.098 40.953 42.059 -0.014 0.000 0.898 396 L HN 0.281 nan 8.230 nan 0.000 0.433 397 T N -1.325 113.078 114.554 -0.252 0.000 2.635 397 T HA -0.227 4.116 4.350 -0.013 0.000 0.267 397 T C 2.054 176.437 174.700 -0.529 0.000 1.040 397 T CA 1.890 63.797 62.100 -0.322 0.000 1.156 397 T CB -0.532 68.161 68.868 -0.290 0.000 0.863 397 T HN 0.441 nan 8.240 nan 0.000 0.430 398 S N -0.195 114.879 115.700 -1.043 0.000 2.371 398 S HA 0.037 4.499 4.470 -0.013 0.000 0.224 398 S C 0.991 174.971 174.600 -1.033 0.000 1.029 398 S CA 0.803 58.224 58.200 -1.299 0.000 0.978 398 S CB -0.232 61.756 63.200 -2.020 0.000 0.833 398 S HN 0.458 nan 8.310 nan 0.000 0.466 399 F N -0.837 118.880 119.950 -0.387 0.000 2.683 399 F HA 0.335 4.855 4.527 -0.013 0.000 0.306 399 F C -0.253 175.394 175.800 -0.255 0.000 1.102 399 F CA -0.817 56.836 58.000 -0.579 0.000 1.244 399 F CB 0.419 38.762 39.000 -1.095 0.000 1.029 399 F HN 0.150 nan 8.300 nan 0.000 0.545 400 W N -0.681 120.556 121.300 -0.106 0.000 1.432 400 W HA -0.204 4.454 4.660 -0.003 0.000 0.247 400 W C 1.521 178.032 176.519 -0.014 0.000 1.009 400 W CA 0.156 57.467 57.345 -0.057 0.000 0.410 400 W CB -1.872 27.580 29.460 -0.014 0.000 2.021 400 W HN 0.426 nan 8.180 nan 0.000 1.167 401 G N 0.596 109.515 108.800 0.199 0.000 2.690 401 G HA2 -0.222 3.731 3.960 -0.013 0.000 0.334 401 G HA3 -0.222 3.731 3.960 -0.013 0.000 0.334 401 G C 1.245 176.220 174.900 0.125 0.000 1.250 401 G CA 2.509 47.689 45.100 0.134 0.000 0.994 401 G HN 1.372 nan 8.290 nan 0.000 0.549 402 G N -0.129 108.722 108.800 0.086 0.000 3.088 402 G HA2 0.356 4.308 3.960 -0.013 0.000 0.217 402 G HA3 0.356 4.308 3.960 -0.013 0.000 0.217 402 G C 0.356 175.303 174.900 0.079 0.000 1.159 402 G CA 1.213 46.343 45.100 0.051 0.000 0.760 402 G HN 0.744 nan 8.290 nan 0.000 0.550 403 D N 1.053 121.526 120.400 0.122 0.000 2.494 403 D HA 0.218 4.850 4.640 -0.013 0.000 0.217 403 D C 0.951 177.380 176.300 0.214 0.000 1.153 403 D CA -0.337 53.729 54.000 0.109 0.000 0.954 403 D CB 0.054 40.879 40.800 0.041 0.000 1.034 403 D HN 0.104 nan 8.370 nan 0.000 0.518 404 L N 3.099 124.453 121.223 0.218 0.000 2.910 404 L HA 0.291 4.623 4.340 -0.013 0.000 0.252 404 L C 2.053 179.066 176.870 0.237 0.000 1.195 404 L CA -0.350 54.692 54.840 0.337 0.000 1.003 404 L CB 0.198 42.433 42.059 0.294 0.000 1.328 404 L HN 0.134 nan 8.230 nan 0.000 0.540 405 R N 1.114 121.693 120.500 0.132 0.000 2.117 405 R HA -0.169 4.163 4.340 -0.013 0.000 0.243 405 R C 2.147 178.491 176.300 0.074 0.000 1.143 405 R CA 1.678 57.825 56.100 0.079 0.000 0.968 405 R CB -0.240 30.076 30.300 0.026 0.000 0.863 405 R HN 0.392 nan 8.270 nan 0.000 0.444 406 A N 0.641 123.498 122.820 0.061 0.000 2.218 406 A HA 0.317 4.629 4.320 -0.013 0.000 0.209 406 A C 0.956 178.648 177.584 0.181 0.000 1.168 406 A CA 0.342 52.400 52.037 0.036 0.000 0.804 406 A CB 0.075 18.986 19.000 -0.147 0.000 0.834 406 A HN 0.321 nan 8.150 nan 0.000 0.482 407 A N 0.202 123.218 122.820 0.327 0.000 2.272 407 A HA 0.642 4.954 4.320 -0.013 0.000 0.275 407 A C 0.460 178.114 177.584 0.118 0.000 1.096 407 A CA 0.356 52.562 52.037 0.282 0.000 0.822 407 A CB 0.236 19.409 19.000 0.289 0.000 1.088 407 A HN 1.108 nan 8.150 nan 0.000 0.495 408 S N -0.295 115.416 115.700 0.019 0.000 2.550 408 S HA 0.573 5.036 4.470 -0.013 0.000 0.270 408 S C -0.750 173.717 174.600 -0.222 0.000 1.145 408 S CA -0.867 57.302 58.200 -0.051 0.000 0.852 408 S CB 1.183 64.354 63.200 -0.049 0.000 1.119 408 S HN 0.984 nan 8.310 nan 0.000 0.465 409 N N -0.130 118.408 118.700 -0.271 0.000 2.746 409 N HA -0.117 4.615 4.740 -0.013 0.000 0.250 409 N C -1.229 173.740 175.510 -0.902 0.000 1.055 409 N CA 1.047 53.621 53.050 -0.793 0.000 0.699 409 N CB -1.683 35.932 38.487 -1.455 0.000 0.919 409 N HN 0.789 nan 8.380 nan 0.000 0.548 410 I N 0.147 120.545 120.570 -0.286 0.000 2.582 410 I HA 0.470 4.633 4.170 -0.013 0.000 0.292 410 I C 0.170 176.255 176.117 -0.053 0.000 1.066 410 I CA -0.799 60.321 61.300 -0.300 0.000 1.053 410 I CB 1.914 39.636 38.000 -0.462 0.000 1.241 410 I HN -0.069 nan 8.210 nan 0.000 0.421 411 I N 5.259 125.792 120.570 -0.061 0.000 2.354 411 I HA 0.328 4.490 4.170 -0.013 0.000 0.292 411 I C -1.024 174.918 176.117 -0.292 0.000 0.989 411 I CA -0.313 60.944 61.300 -0.071 0.000 1.188 411 I CB 1.026 39.013 38.000 -0.021 0.000 1.342 411 I HN 0.313 nan 8.210 nan 0.000 0.457 412 F N 4.841 124.802 119.950 0.019 0.000 2.361 412 F HA 0.344 4.863 4.527 -0.014 0.000 0.364 412 F C 0.678 176.481 175.800 0.005 0.000 1.117 412 F CA -0.523 57.475 58.000 -0.002 0.000 1.071 412 F CB 1.332 40.338 39.000 0.010 0.000 1.188 412 F HN 0.380 nan 8.300 nan 0.000 0.464 413 S N 3.573 119.350 115.700 0.127 0.000 2.565 413 S HA 0.679 5.141 4.470 -0.013 0.000 0.290 413 S C -0.675 173.987 174.600 0.103 0.000 1.150 413 S CA -0.776 57.476 58.200 0.086 0.000 1.058 413 S CB 1.848 65.065 63.200 0.029 0.000 1.032 413 S HN 0.568 nan 8.310 nan 0.000 0.510 414 N N -0.228 118.525 118.700 0.088 0.000 2.396 414 N HA 0.467 5.199 4.740 -0.013 0.000 0.275 414 N C -0.988 174.565 175.510 0.071 0.000 1.218 414 N CA -0.614 52.494 53.050 0.097 0.000 0.812 414 N CB 2.258 40.813 38.487 0.114 0.000 1.592 414 N HN 0.917 nan 8.380 nan 0.000 0.480 415 G N 0.232 109.078 108.800 0.077 0.000 2.356 415 G HA2 0.121 4.073 3.960 -0.013 0.000 0.322 415 G HA3 0.121 4.073 3.960 -0.013 0.000 0.322 415 G C 1.061 175.983 174.900 0.036 0.000 1.125 415 G CA -0.471 44.658 45.100 0.049 0.000 0.885 415 G HN 0.664 nan 8.290 nan 0.000 0.467 416 N N 2.276 120.984 118.700 0.013 0.000 2.364 416 N HA -0.120 4.612 4.740 -0.013 0.000 0.183 416 N C 1.546 177.040 175.510 -0.025 0.000 1.022 416 N CA 0.864 53.913 53.050 -0.002 0.000 0.883 416 N CB -0.106 38.376 38.487 -0.008 0.000 0.965 416 N HN 0.493 nan 8.380 nan 0.000 0.438 417 L N -0.427 120.775 121.223 -0.035 0.000 2.492 417 L HA 0.126 4.458 4.340 -0.013 0.000 0.223 417 L C 0.384 177.210 176.870 -0.074 0.000 1.132 417 L CA -0.011 54.785 54.840 -0.073 0.000 0.850 417 L CB -0.488 41.510 42.059 -0.102 0.000 0.966 417 L HN -0.022 nan 8.230 nan 0.000 0.454 418 D N 1.629 122.020 120.400 -0.013 0.000 2.343 418 D HA 0.076 4.708 4.640 -0.013 0.000 0.255 418 D C -1.353 174.916 176.300 -0.053 0.000 1.187 418 D CA -2.251 51.773 54.000 0.040 0.000 0.875 418 D CB 1.390 42.316 40.800 0.211 0.000 1.136 418 D HN -0.102 nan 8.370 nan 0.000 0.469 419 P HA -0.104 nan 4.420 nan 0.000 0.225 419 P C 0.955 177.979 177.300 -0.459 0.000 1.148 419 P CA 0.865 63.592 63.100 -0.622 0.000 0.779 419 P CB 0.015 30.887 31.700 -1.380 0.000 0.780 420 W N 0.320 121.633 121.300 0.023 0.000 2.678 420 W HA 0.226 4.878 4.660 -0.013 0.000 0.256 420 W C 2.542 179.154 176.519 0.156 0.000 1.280 420 W CA 0.469 57.938 57.345 0.207 0.000 1.345 420 W CB -0.713 28.935 29.460 0.313 0.000 1.118 420 W HN -0.051 nan 8.180 nan 0.000 0.629 421 A N 0.499 123.484 122.820 0.276 0.000 1.940 421 A HA -0.136 4.176 4.320 -0.013 0.000 0.219 421 A C 2.239 179.915 177.584 0.154 0.000 1.176 421 A CA 1.910 54.062 52.037 0.193 0.000 0.631 421 A CB -1.367 17.699 19.000 0.111 0.000 0.814 421 A HN 0.304 nan 8.150 nan 0.000 0.446 422 G N -1.257 107.610 108.800 0.112 0.000 2.679 422 G HA2 0.210 4.162 3.960 -0.013 0.000 0.212 422 G HA3 0.210 4.162 3.960 -0.013 0.000 0.212 422 G C 1.089 176.084 174.900 0.158 0.000 1.137 422 G CA 0.941 46.097 45.100 0.094 0.000 0.787 422 G HN 0.750 nan 8.290 nan 0.000 0.534 423 G N -0.491 108.461 108.800 0.253 0.000 3.189 423 G HA2 0.482 4.435 3.960 -0.013 0.000 0.225 423 G HA3 0.482 4.435 3.960 -0.013 0.000 0.225 423 G C 0.615 175.657 174.900 0.237 0.000 1.159 423 G CA 0.512 45.803 45.100 0.319 0.000 0.763 423 G HN 0.592 nan 8.290 nan 0.000 0.549 424 G N -0.283 108.619 108.800 0.169 0.000 3.075 424 G HA2 0.516 4.468 3.960 -0.013 0.000 0.253 424 G HA3 0.516 4.468 3.960 -0.013 0.000 0.253 424 G C -0.783 174.101 174.900 -0.026 0.000 1.353 424 G CA -0.817 44.329 45.100 0.077 0.000 1.051 424 G HN -0.028 nan 8.290 nan 0.000 0.553 425 I N 0.946 121.417 120.570 -0.165 0.000 2.342 425 I HA 0.362 4.525 4.170 -0.013 0.000 0.291 425 I C 0.733 176.821 176.117 -0.048 0.000 1.010 425 I CA -0.122 61.041 61.300 -0.228 0.000 1.308 425 I CB 1.319 38.915 38.000 -0.673 0.000 1.400 425 I HN 0.591 nan 8.210 nan 0.000 0.488 426 R N 5.287 125.781 120.500 -0.010 0.000 2.509 426 R HA 0.235 4.567 4.340 -0.013 0.000 0.297 426 R C -0.084 176.238 176.300 0.037 0.000 0.951 426 R CA -0.218 55.901 56.100 0.031 0.000 1.103 426 R CB 0.865 31.185 30.300 0.034 0.000 1.283 426 R HN 0.608 nan 8.270 nan 0.000 0.534 427 R N 0.369 120.887 120.500 0.031 0.000 2.854 427 R HA 0.394 4.726 4.340 -0.013 0.000 0.271 427 R C -0.828 175.508 176.300 0.060 0.000 0.994 427 R CA -1.139 54.986 56.100 0.042 0.000 0.945 427 R CB 0.531 30.849 30.300 0.031 0.000 1.194 427 R HN -0.241 nan 8.270 nan 0.000 0.476 428 N N 1.125 119.865 118.700 0.068 0.000 2.458 428 N HA 0.019 4.751 4.740 -0.013 0.000 0.258 428 N C 0.366 175.923 175.510 0.078 0.000 1.219 428 N CA 0.153 53.254 53.050 0.085 0.000 0.902 428 N CB 0.705 39.236 38.487 0.073 0.000 1.076 428 N HN 0.587 nan 8.380 nan 0.000 0.455 429 L N -0.087 121.195 121.223 0.099 0.000 2.575 429 L HA 0.134 4.467 4.340 -0.013 0.000 0.228 429 L C 0.774 177.693 176.870 0.082 0.000 1.075 429 L CA 0.220 55.111 54.840 0.086 0.000 0.867 429 L CB 0.049 42.168 42.059 0.101 0.000 1.097 429 L HN 0.657 nan 8.230 nan 0.000 0.485 430 S N -2.319 113.436 115.700 0.092 0.000 2.724 430 S HA 0.477 4.939 4.470 -0.013 0.000 0.278 430 S C 0.470 175.120 174.600 0.084 0.000 1.190 430 S CA -0.084 58.164 58.200 0.079 0.000 0.860 430 S CB 1.164 64.413 63.200 0.082 0.000 1.206 430 S HN -0.095 nan 8.310 nan 0.000 0.507 431 A N 1.099 123.964 122.820 0.075 0.000 1.972 431 A HA 0.094 4.406 4.320 -0.013 0.000 0.219 431 A C 2.024 179.674 177.584 0.109 0.000 1.169 431 A CA 2.285 54.370 52.037 0.079 0.000 0.635 431 A CB -1.134 17.906 19.000 0.067 0.000 0.810 431 A HN 1.673 nan 8.150 nan 0.000 0.446 432 S N -2.170 113.604 115.700 0.122 0.000 2.603 432 S HA 0.343 4.806 4.470 -0.013 0.000 0.232 432 S C -0.038 174.668 174.600 0.177 0.000 1.016 432 S CA 0.010 58.315 58.200 0.175 0.000 0.976 432 S CB 0.233 63.520 63.200 0.146 0.000 0.921 432 S HN 0.086 nan 8.310 nan 0.000 0.516 433 V N 3.945 123.952 119.914 0.154 0.000 2.294 433 V HA 0.498 4.610 4.120 -0.013 0.000 0.272 433 V C -0.852 175.366 176.094 0.205 0.000 1.027 433 V CA -0.555 61.859 62.300 0.191 0.000 0.823 433 V CB 0.738 32.692 31.823 0.218 0.000 1.030 433 V HN 0.419 nan 8.190 nan 0.000 0.457 434 I N 3.988 124.686 120.570 0.214 0.000 2.433 434 I HA 0.697 4.859 4.170 -0.013 0.000 0.292 434 I C 0.393 176.627 176.117 0.196 0.000 1.001 434 I CA -0.635 60.765 61.300 0.166 0.000 1.119 434 I CB 1.843 39.916 38.000 0.121 0.000 1.289 434 I HN 0.590 nan 8.210 nan 0.000 0.438 435 A N 6.341 129.256 122.820 0.159 0.000 2.312 435 A HA 0.787 5.099 4.320 -0.013 0.000 0.326 435 A C -0.669 176.970 177.584 0.092 0.000 1.172 435 A CA -0.463 51.666 52.037 0.154 0.000 0.821 435 A CB 1.183 20.257 19.000 0.124 0.000 1.166 435 A HN 0.438 nan 8.150 nan 0.000 0.493 436 V N 2.009 121.973 119.914 0.083 0.000 2.531 436 V HA 0.496 4.608 4.120 -0.013 0.000 0.301 436 V C -0.090 176.030 176.094 0.043 0.000 1.034 436 V CA -0.363 61.962 62.300 0.043 0.000 0.865 436 V CB 2.017 33.850 31.823 0.016 0.000 0.995 436 V HN 0.955 nan 8.190 nan 0.000 0.424 437 T N 6.122 120.693 114.554 0.029 0.000 2.794 437 T HA 0.660 5.002 4.350 -0.013 0.000 0.280 437 T C -0.287 174.421 174.700 0.013 0.000 0.987 437 T CA -0.125 61.992 62.100 0.027 0.000 0.993 437 T CB 1.038 69.921 68.868 0.025 0.000 0.939 437 T HN 0.397 nan 8.240 nan 0.000 0.449 438 I N 3.789 124.367 120.570 0.014 0.000 2.330 438 I HA 0.207 4.369 4.170 -0.013 0.000 0.286 438 I C 0.275 176.394 176.117 0.004 0.000 1.025 438 I CA -0.842 60.461 61.300 0.004 0.000 1.197 438 I CB 1.041 39.042 38.000 0.002 0.000 1.358 438 I HN 0.311 nan 8.210 nan 0.000 0.467 439 Q N 4.834 124.633 119.800 -0.002 0.000 2.297 439 Q HA 0.231 4.563 4.340 -0.013 0.000 0.267 439 Q C 1.173 177.168 176.000 -0.008 0.000 1.006 439 Q CA 0.474 56.273 55.803 -0.006 0.000 0.896 439 Q CB 1.128 29.862 28.738 -0.007 0.000 1.186 439 Q HN 1.002 nan 8.270 nan 0.000 0.392 440 G N 2.196 110.987 108.800 -0.016 0.000 2.148 440 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.254 440 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.254 440 G C 0.421 175.314 174.900 -0.012 0.000 0.981 440 G CA -0.035 45.053 45.100 -0.021 0.000 0.670 440 G HN 0.823 nan 8.290 nan 0.000 0.528 441 G N -0.543 108.256 108.800 -0.001 0.000 2.332 441 G HA2 0.841 4.793 3.960 -0.013 0.000 0.310 441 G HA3 0.841 4.793 3.960 -0.013 0.000 0.310 441 G C 0.451 175.355 174.900 0.008 0.000 1.123 441 G CA 0.605 45.720 45.100 0.025 0.000 0.873 441 G HN 1.181 nan 8.290 nan 0.000 0.460 442 A N 1.949 124.766 122.820 -0.004 0.000 3.591 442 A HA 0.539 4.851 4.320 -0.013 0.000 0.163 442 A C 0.309 177.927 177.584 0.057 0.000 1.876 442 A CA -0.278 51.718 52.037 -0.069 0.000 1.380 442 A CB -0.440 18.356 19.000 -0.341 0.000 1.777 442 A HN 0.759 nan 8.150 nan 0.000 0.720 443 H N 0.203 119.220 119.070 -0.089 0.000 2.864 443 H HA 0.362 4.910 4.556 -0.013 0.000 0.281 443 H C 0.202 175.403 175.328 -0.212 0.000 1.093 443 H CA 0.788 56.811 56.048 -0.042 0.000 1.453 443 H CB -0.701 29.061 29.762 -0.001 0.000 1.462 443 H HN 0.844 nan 8.280 nan 0.000 0.480 444 H N 2.110 121.129 119.070 -0.086 0.000 2.445 444 H HA -0.241 4.307 4.556 -0.013 0.000 0.322 444 H C 0.690 176.020 175.328 0.004 0.000 1.053 444 H CA 0.680 56.679 56.048 -0.081 0.000 1.109 444 H CB -1.757 27.892 29.762 -0.188 0.000 1.546 444 H HN 0.554 nan 8.280 nan 0.000 0.397 445 L N 0.965 122.246 121.223 0.097 0.000 2.083 445 L HA -0.159 4.173 4.340 -0.013 0.000 0.209 445 L C 2.132 178.997 176.870 -0.009 0.000 1.083 445 L CA 2.316 57.183 54.840 0.045 0.000 0.752 445 L CB -0.600 41.525 42.059 0.109 0.000 0.899 445 L HN 0.756 nan 8.230 nan 0.000 0.433 446 D N -0.522 119.869 120.400 -0.015 0.000 2.221 446 D HA -0.279 4.353 4.640 -0.013 0.000 0.204 446 D C 2.019 178.254 176.300 -0.108 0.000 0.982 446 D CA 1.639 55.561 54.000 -0.130 0.000 0.857 446 D CB -0.669 40.040 40.800 -0.152 0.000 0.934 446 D HN 0.487 nan 8.370 nan 0.000 0.475 447 L N -0.469 120.804 121.223 0.082 0.000 2.395 447 L HA 0.058 4.390 4.340 -0.013 0.000 0.218 447 L C 1.504 178.484 176.870 0.183 0.000 1.130 447 L CA 0.086 55.052 54.840 0.211 0.000 0.826 447 L CB -0.141 42.020 42.059 0.170 0.000 0.941 447 L HN -0.164 nan 8.230 nan 0.000 0.451 448 R N 0.681 121.224 120.500 0.071 0.000 2.738 448 R HA 0.325 4.658 4.340 -0.013 0.000 0.268 448 R C 0.386 176.746 176.300 0.100 0.000 1.062 448 R CA -0.129 55.993 56.100 0.035 0.000 1.158 448 R CB 0.399 30.663 30.300 -0.060 0.000 1.046 448 R HN 0.057 nan 8.270 nan 0.000 0.493 449 A N 1.747 124.621 122.820 0.090 0.000 2.466 449 A HA 0.082 4.394 4.320 -0.013 0.000 0.238 449 A C 0.080 177.697 177.584 0.055 0.000 1.074 449 A CA -0.114 51.979 52.037 0.092 0.000 0.774 449 A CB 0.283 19.315 19.000 0.052 0.000 1.015 449 A HN 0.698 nan 8.150 nan 0.000 0.498 450 S N 1.446 117.178 115.700 0.054 0.000 2.558 450 S HA 0.176 4.638 4.470 -0.013 0.000 0.293 450 S C 0.041 174.627 174.600 -0.022 0.000 1.292 450 S CA 0.326 58.536 58.200 0.017 0.000 1.063 450 S CB -0.153 63.054 63.200 0.012 0.000 0.831 450 S HN 0.758 nan 8.310 nan 0.000 0.499 451 H N 2.853 121.833 119.070 -0.150 0.000 2.865 451 H HA 0.272 4.820 4.556 -0.013 0.000 0.362 451 H C -2.440 172.801 175.328 -0.146 0.000 1.114 451 H CA -1.917 53.971 56.048 -0.267 0.000 1.208 451 H CB 2.007 31.365 29.762 -0.674 0.000 1.727 451 H HN 0.271 nan 8.280 nan 0.000 0.534 452 P HA -0.153 nan 4.420 nan 0.000 0.217 452 P C 0.728 178.078 177.300 0.084 0.000 1.148 452 P CA 1.193 64.228 63.100 -0.108 0.000 0.834 452 P CB 0.453 32.032 31.700 -0.202 0.000 0.783 453 E N -0.876 119.531 120.200 0.344 0.000 2.489 453 E HA 0.013 4.355 4.350 -0.013 0.000 0.193 453 E C -0.059 176.682 176.600 0.235 0.000 1.057 453 E CA 0.257 56.831 56.400 0.290 0.000 0.866 453 E CB -0.540 29.363 29.700 0.337 0.000 0.916 453 E HN 0.349 nan 8.360 nan 0.000 0.500 454 D N 3.224 123.753 120.400 0.215 0.000 2.525 454 D HA 0.007 4.639 4.640 -0.013 0.000 0.235 454 D C -1.924 174.428 176.300 0.086 0.000 1.137 454 D CA -0.663 53.427 54.000 0.151 0.000 0.868 454 D CB 0.439 41.298 40.800 0.098 0.000 1.180 454 D HN 0.043 nan 8.370 nan 0.000 0.465 455 P HA 0.063 nan 4.420 nan 0.000 0.272 455 P C 0.100 177.410 177.300 0.017 0.000 1.223 455 P CA -0.395 62.725 63.100 0.033 0.000 0.784 455 P CB 0.871 32.585 31.700 0.022 0.000 0.923 456 A N 1.970 124.795 122.820 0.009 0.000 1.940 456 A HA -0.188 4.125 4.320 -0.013 0.000 0.219 456 A C 2.533 180.111 177.584 -0.010 0.000 1.176 456 A CA 2.248 54.285 52.037 -0.001 0.000 0.631 456 A CB -1.462 17.537 19.000 -0.001 0.000 0.814 456 A HN 0.607 nan 8.150 nan 0.000 0.446 457 S N -1.080 114.615 115.700 -0.008 0.000 2.368 457 S HA -0.115 4.347 4.470 -0.013 0.000 0.224 457 S C 1.909 176.492 174.600 -0.028 0.000 1.029 457 S CA 1.442 59.633 58.200 -0.015 0.000 0.988 457 S CB -0.456 62.738 63.200 -0.009 0.000 0.838 457 S HN 0.384 nan 8.310 nan 0.000 0.462 458 V N 1.488 121.386 119.914 -0.027 0.000 2.407 458 V HA -0.101 4.011 4.120 -0.013 0.000 0.248 458 V C 2.258 178.298 176.094 -0.089 0.000 1.055 458 V CA 1.901 64.167 62.300 -0.056 0.000 1.049 458 V CB -0.359 31.441 31.823 -0.038 0.000 0.662 458 V HN 0.467 nan 8.190 nan 0.000 0.455 459 V N -0.029 119.851 119.914 -0.057 0.000 2.295 459 V HA -0.281 3.831 4.120 -0.013 0.000 0.246 459 V C 2.359 178.414 176.094 -0.065 0.000 1.049 459 V CA 2.455 64.719 62.300 -0.060 0.000 1.024 459 V CB -0.784 31.022 31.823 -0.029 0.000 0.648 459 V HN 0.639 nan 8.190 nan 0.000 0.447 460 E N 0.442 120.612 120.200 -0.049 0.000 2.072 460 E HA -0.162 4.180 4.350 -0.013 0.000 0.191 460 E C 2.353 178.916 176.600 -0.061 0.000 0.985 460 E CA 1.261 57.634 56.400 -0.044 0.000 0.801 460 E CB -0.397 29.285 29.700 -0.030 0.000 0.750 460 E HN 0.592 nan 8.360 nan 0.000 0.452 461 A N 1.553 124.327 122.820 -0.076 0.000 1.908 461 A HA -0.219 4.094 4.320 -0.013 0.000 0.218 461 A C 2.081 179.581 177.584 -0.139 0.000 1.181 461 A CA 1.452 53.434 52.037 -0.091 0.000 0.627 461 A CB -0.417 18.530 19.000 -0.087 0.000 0.818 461 A HN 0.074 nan 8.150 nan 0.000 0.445 462 R N -0.707 119.658 120.500 -0.225 0.000 2.096 462 R HA -0.099 4.233 4.340 -0.013 0.000 0.235 462 R C 2.469 178.722 176.300 -0.079 0.000 1.127 462 R CA 1.517 57.406 56.100 -0.352 0.000 0.968 462 R CB -0.247 29.688 30.300 -0.608 0.000 0.861 462 R HN 0.399 nan 8.270 nan 0.000 0.440 463 K N 0.708 121.076 120.400 -0.053 0.000 2.026 463 K HA -0.094 4.218 4.320 -0.013 0.000 0.208 463 K C 2.015 178.603 176.600 -0.020 0.000 1.048 463 K CA 1.111 57.394 56.287 -0.007 0.000 0.929 463 K CB -0.713 31.777 32.500 -0.017 0.000 0.713 463 K HN 0.125 nan 8.250 nan 0.000 0.439 464 L N 1.570 122.767 121.223 -0.044 0.000 2.012 464 L HA -0.145 4.187 4.340 -0.013 0.000 0.210 464 L C 2.096 178.914 176.870 -0.087 0.000 1.073 464 L CA 1.973 56.777 54.840 -0.060 0.000 0.748 464 L CB -0.644 41.382 42.059 -0.055 0.000 0.891 464 L HN 0.346 nan 8.230 nan 0.000 0.431 465 E N -0.472 119.690 120.200 -0.064 0.000 2.031 465 E HA -0.222 4.120 4.350 -0.013 0.000 0.193 465 E C 2.220 178.788 176.600 -0.052 0.000 0.994 465 E CA 1.289 57.650 56.400 -0.065 0.000 0.800 465 E CB -0.431 29.294 29.700 0.042 0.000 0.752 465 E HN 0.635 nan 8.360 nan 0.000 0.447 466 A N 0.769 123.644 122.820 0.091 0.000 1.917 466 A HA -0.261 4.051 4.320 -0.013 0.000 0.219 466 A C 2.381 179.942 177.584 -0.039 0.000 1.182 466 A CA 2.261 54.344 52.037 0.076 0.000 0.633 466 A CB -1.041 18.042 19.000 0.138 0.000 0.819 466 A HN 0.225 nan 8.150 nan 0.000 0.448 467 T N -0.068 114.443 114.554 -0.071 0.000 2.770 467 T HA -0.032 4.310 4.350 -0.013 0.000 0.263 467 T C 1.830 176.412 174.700 -0.198 0.000 1.039 467 T CA 1.399 63.441 62.100 -0.097 0.000 1.142 467 T CB -0.362 68.461 68.868 -0.075 0.000 0.868 467 T HN 0.414 nan 8.240 nan 0.000 0.435 468 I N 0.591 120.974 120.570 -0.313 0.000 2.179 468 I HA -0.143 4.019 4.170 -0.013 0.000 0.242 468 I C 2.208 177.756 176.117 -0.948 0.000 1.088 468 I CA 1.329 62.275 61.300 -0.591 0.000 1.357 468 I CB -0.338 37.264 38.000 -0.663 0.000 1.051 468 I HN 0.207 nan 8.210 nan 0.000 0.409 469 I N 0.486 120.599 120.570 -0.762 0.000 2.286 469 I HA -0.219 3.943 4.170 -0.013 0.000 0.248 469 I C 2.639 178.668 176.117 -0.146 0.000 1.115 469 I CA 1.543 62.521 61.300 -0.537 0.000 1.392 469 I CB -0.806 37.028 38.000 -0.277 0.000 1.065 469 I HN 0.270 nan 8.210 nan 0.000 0.418 470 G N 0.387 109.128 108.800 -0.099 0.000 2.446 470 G HA2 -0.345 3.607 3.960 -0.013 0.000 0.217 470 G HA3 -0.345 3.607 3.960 -0.013 0.000 0.217 470 G C 1.713 176.614 174.900 0.001 0.000 1.168 470 G CA 1.307 46.407 45.100 -0.000 0.000 0.771 470 G HN 0.476 nan 8.290 nan 0.000 0.551 471 E N 0.495 120.650 120.200 -0.076 0.000 2.110 471 E HA -0.140 4.202 4.350 -0.013 0.000 0.193 471 E C 2.099 178.774 176.600 0.126 0.000 0.988 471 E CA 1.415 57.809 56.400 -0.010 0.000 0.804 471 E CB -0.856 28.812 29.700 -0.054 0.000 0.745 471 E HN 0.581 nan 8.360 nan 0.000 0.458 472 W N 0.401 121.706 121.300 0.008 0.000 2.355 472 W HA -0.091 4.562 4.660 -0.012 0.000 0.309 472 W C 2.368 178.899 176.519 0.020 0.000 1.206 472 W CA 1.077 58.421 57.345 -0.002 0.000 1.284 472 W CB -1.200 28.239 29.460 -0.035 0.000 1.145 472 W HN 0.253 nan 8.180 nan 0.000 0.502 473 V N 1.219 121.297 119.914 0.273 0.000 2.295 473 V HA -0.294 3.818 4.120 -0.013 0.000 0.246 473 V C 2.721 178.897 176.094 0.136 0.000 1.049 473 V CA 3.427 65.846 62.300 0.198 0.000 1.024 473 V CB -1.660 30.285 31.823 0.204 0.000 0.648 473 V HN 0.238 nan 8.190 nan 0.000 0.447 474 K N 0.144 120.612 120.400 0.114 0.000 2.097 474 K HA -0.018 4.294 4.320 -0.013 0.000 0.206 474 K C 2.185 178.834 176.600 0.081 0.000 1.049 474 K CA 1.800 58.135 56.287 0.081 0.000 0.933 474 K CB -1.124 31.412 32.500 0.060 0.000 0.717 474 K HN 0.609 nan 8.250 nan 0.000 0.442 475 A N 0.665 123.547 122.820 0.103 0.000 1.968 475 A HA 0.400 4.712 4.320 -0.013 0.000 0.217 475 A C 2.730 180.360 177.584 0.076 0.000 1.169 475 A CA 1.605 53.697 52.037 0.091 0.000 0.638 475 A CB -0.519 18.550 19.000 0.115 0.000 0.812 475 A HN 0.785 nan 8.150 nan 0.000 0.446 476 A N -0.334 122.537 122.820 0.085 0.000 1.897 476 A HA -0.073 4.239 4.320 -0.013 0.000 0.215 476 A C 2.218 179.834 177.584 0.054 0.000 1.181 476 A CA 1.108 53.182 52.037 0.062 0.000 0.620 476 A CB -0.398 18.641 19.000 0.064 0.000 0.821 476 A HN 0.351 nan 8.150 nan 0.000 0.443 477 R N -0.607 119.931 120.500 0.062 0.000 2.083 477 R HA -0.178 4.155 4.340 -0.013 0.000 0.237 477 R C 2.678 179.003 176.300 0.041 0.000 1.137 477 R CA 2.058 58.188 56.100 0.051 0.000 0.951 477 R CB -0.927 29.404 30.300 0.053 0.000 0.851 477 R HN 0.598 nan 8.270 nan 0.000 0.434 478 R N 1.040 121.565 120.500 0.042 0.000 2.062 478 R HA -0.018 4.314 4.340 -0.013 0.000 0.229 478 R C 1.655 177.974 176.300 0.031 0.000 1.128 478 R CA 1.772 57.893 56.100 0.034 0.000 0.960 478 R CB -1.318 29.003 30.300 0.035 0.000 0.855 478 R HN 0.563 nan 8.270 nan 0.000 0.432 479 E N 0.000 120.220 120.200 0.034 0.000 2.725 479 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 479 E CA 0.000 56.417 56.400 0.029 0.000 0.976 479 E CB 0.000 29.718 29.700 0.030 0.000 0.812 479 E HN 0.000 nan 8.360 nan 0.000 0.440