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 3iep_1_A DATA FIRST_RESID 3 DATA SEQUENCE DAKNIKKGPA PFYPLEDGTA GEQLHKAMKR YALVPGTIAF TDAHIEVNIT DATA SEQUENCE YAEYFEMSVR LAEAMKRYGL NTNHRIVVCS ENSLQFFMPV LGALFIGVAV DATA SEQUENCE APANDIYNER ELLNSMNISQ PTVVFVSKKG LQKILNVQKK LPIIQKIIIM DATA SEQUENCE DSKTDYQGFQ SMYTFVTSHL PPGFNEYDFV PESFDRDKTI ALIMNSSXXX DATA SEQUENCE XLPKGVALPH RTACVRFSHA RDPIFGNQII PDTAILSVVP FHHGFGMFTT DATA SEQUENCE LGYLICGFRV VLMYRFEEEL FLRSLQDYKI QSALLVPTLF SFFAKSTLID DATA SEQUENCE KYDLSNLHEI ASGGAPLSKE VGEAVAKRFH LPGIRQGYGL TETTSAILIT DATA SEQUENCE PEGDXKPGAV GKVVPFFEAK VVDLDTGKTL GVNQRGELCV RGPMIMSGYV DATA SEQUENCE NNPEATNALI DKDGWLHSGD IAYWDEDEHF FIV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.335 176.300 0.058 0.000 2.045 3 D CA 0.000 54.033 54.000 0.054 0.000 0.868 3 D CB 0.000 40.838 40.800 0.063 0.000 0.688 4 A N 3.520 126.368 122.820 0.047 0.000 2.084 4 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 4 A C 1.887 179.482 177.584 0.020 0.000 1.161 4 A CA 1.338 53.397 52.037 0.037 0.000 0.653 4 A CB -0.153 18.864 19.000 0.028 0.000 0.802 4 A HN 0.510 nan 8.150 nan 0.000 0.457 5 K N -0.611 119.812 120.400 0.038 0.000 2.283 5 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 5 K C 0.933 177.554 176.600 0.035 0.000 1.048 5 K CA 1.418 57.729 56.287 0.041 0.000 0.948 5 K CB -0.187 32.365 32.500 0.087 0.000 0.742 5 K HN 0.681 nan 8.250 nan 0.000 0.458 6 N N -0.017 118.736 118.700 0.088 0.000 2.280 6 N HA 0.060 4.800 4.740 -0.000 0.000 0.192 6 N C -0.692 174.802 175.510 -0.028 0.000 1.109 6 N CA -0.145 53.021 53.050 0.192 0.000 0.855 6 N CB 0.597 39.262 38.487 0.296 0.000 0.974 6 N HN -0.048 nan 8.380 nan 0.000 0.482 7 I N 1.879 122.396 120.570 -0.088 0.000 2.328 7 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 7 I C -0.091 175.929 176.117 -0.162 0.000 1.012 7 I CA -0.621 60.645 61.300 -0.058 0.000 1.195 7 I CB 0.918 38.971 38.000 0.089 0.000 1.350 7 I HN -0.144 nan 8.210 nan 0.000 0.464 8 K N 6.646 126.910 120.400 -0.227 0.000 2.297 8 K HA 0.369 4.688 4.320 -0.000 0.000 0.286 8 K C -0.158 176.423 176.600 -0.032 0.000 1.053 8 K CA -0.366 55.801 56.287 -0.199 0.000 0.940 8 K CB 1.333 33.751 32.500 -0.137 0.000 1.019 8 K HN 0.450 nan 8.250 nan 0.000 0.475 9 K N 0.678 121.051 120.400 -0.045 0.000 2.270 9 K HA 0.365 4.685 4.320 -0.000 0.000 0.255 9 K C 0.288 176.858 176.600 -0.050 0.000 0.936 9 K CA -0.771 55.499 56.287 -0.028 0.000 0.809 9 K CB 1.925 34.404 32.500 -0.035 0.000 1.131 9 K HN 0.694 nan 8.250 nan 0.000 0.427 10 G N 3.170 111.926 108.800 -0.074 0.000 2.544 10 G HA2 0.181 4.140 3.960 -0.000 0.000 0.242 10 G HA3 0.181 4.140 3.960 -0.000 0.000 0.242 10 G C -2.036 172.774 174.900 -0.151 0.000 1.247 10 G CA -0.688 44.317 45.100 -0.159 0.000 0.840 10 G HN 0.338 nan 8.290 nan 0.000 0.578 11 P HA 0.355 nan 4.420 nan 0.000 0.277 11 P C 0.066 177.257 177.300 -0.182 0.000 1.276 11 P CA -0.292 62.754 63.100 -0.090 0.000 0.788 11 P CB 0.639 32.356 31.700 0.029 0.000 1.114 12 A N 1.150 123.884 122.820 -0.142 0.000 2.483 12 A HA 0.379 4.699 4.320 -0.000 0.000 0.238 12 A C -1.817 175.673 177.584 -0.156 0.000 1.070 12 A CA -0.888 51.031 52.037 -0.197 0.000 0.770 12 A CB -1.508 17.421 19.000 -0.118 0.000 1.008 12 A HN 0.451 nan 8.150 nan 0.000 0.497 13 P HA 0.109 nan 4.420 nan 0.000 0.274 13 P C 0.508 177.835 177.300 0.044 0.000 1.231 13 P CA -0.278 62.811 63.100 -0.018 0.000 0.790 13 P CB 0.451 32.188 31.700 0.061 0.000 0.951 14 F N 1.706 121.617 119.950 -0.066 0.000 2.069 14 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 14 F C 0.570 176.180 175.800 -0.316 0.000 1.113 14 F CA 1.578 59.426 58.000 -0.254 0.000 1.214 14 F CB -0.464 38.276 39.000 -0.433 0.000 0.978 14 F HN 0.190 nan 8.300 nan 0.000 0.474 15 Y N 1.170 121.602 120.300 0.220 0.000 2.328 15 Y HA 0.389 4.939 4.550 -0.000 0.000 0.337 15 Y C -1.939 174.033 175.900 0.121 0.000 1.008 15 Y CA -3.952 54.217 58.100 0.116 0.000 1.129 15 Y CB -0.507 38.064 38.460 0.185 0.000 1.185 15 Y HN -0.109 nan 8.280 nan 0.000 0.476 16 P HA -0.100 nan 4.420 nan 0.000 0.267 16 P C -0.455 176.980 177.300 0.225 0.000 1.195 16 P CA -0.289 62.923 63.100 0.186 0.000 0.773 16 P CB 0.665 32.435 31.700 0.116 0.000 0.837 17 L N 2.496 123.867 121.223 0.247 0.000 2.500 17 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 17 L C 0.549 177.465 176.870 0.077 0.000 1.149 17 L CA 0.419 55.349 54.840 0.151 0.000 0.897 17 L CB -0.809 41.261 42.059 0.017 0.000 1.178 17 L HN 0.320 nan 8.230 nan 0.000 0.473 18 E N 3.251 123.496 120.200 0.074 0.000 2.398 18 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 18 E C -0.449 176.162 176.600 0.018 0.000 1.046 18 E CA -0.334 56.095 56.400 0.050 0.000 0.908 18 E CB 0.571 30.310 29.700 0.065 0.000 0.963 18 E HN 0.626 nan 8.360 nan 0.000 0.431 19 D N 0.405 120.808 120.400 0.006 0.000 2.398 19 D HA 0.408 5.048 4.640 -0.000 0.000 0.247 19 D C 0.280 176.572 176.300 -0.013 0.000 1.227 19 D CA 0.637 54.628 54.000 -0.015 0.000 0.980 19 D CB 0.960 41.746 40.800 -0.023 0.000 1.106 19 D HN 0.623 nan 8.370 nan 0.000 0.493 20 G N -0.596 108.179 108.800 -0.041 0.000 2.699 20 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 20 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 20 G C 0.151 175.023 174.900 -0.046 0.000 1.301 20 G CA -0.261 44.801 45.100 -0.062 0.000 0.816 20 G HN 0.646 nan 8.290 nan 0.000 0.595 21 T N -1.125 113.356 114.554 -0.122 0.000 2.701 21 T HA 0.645 4.995 4.350 -0.000 0.000 0.303 21 T C 1.994 176.838 174.700 0.240 0.000 1.030 21 T CA 0.910 62.990 62.100 -0.033 0.000 1.010 21 T CB 1.188 69.777 68.868 -0.465 0.000 1.007 21 T HN 2.269 nan 8.240 nan 0.000 0.532 22 A N 0.886 124.014 122.820 0.512 0.000 1.933 22 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 22 A C 2.505 180.429 177.584 0.567 0.000 1.175 22 A CA 1.783 54.107 52.037 0.478 0.000 0.628 22 A CB -1.680 17.446 19.000 0.210 0.000 0.814 22 A HN 1.104 nan 8.150 nan 0.000 0.444 23 G N -0.427 108.742 108.800 0.614 0.000 2.418 23 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 23 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 23 G C 1.408 176.601 174.900 0.488 0.000 1.158 23 G CA 0.945 46.446 45.100 0.668 0.000 0.771 23 G HN 0.662 nan 8.290 nan 0.000 0.545 24 E N 0.152 120.500 120.200 0.245 0.000 2.110 24 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 24 E C 2.649 179.357 176.600 0.180 0.000 0.988 24 E CA 0.942 57.411 56.400 0.116 0.000 0.804 24 E CB -0.105 29.585 29.700 -0.018 0.000 0.745 24 E HN 0.536 nan 8.360 nan 0.000 0.458 25 Q N 0.348 120.286 119.800 0.230 0.000 2.083 25 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 25 Q C 2.373 178.476 176.000 0.173 0.000 0.969 25 Q CA 0.825 56.751 55.803 0.205 0.000 0.838 25 Q CB -0.008 28.910 28.738 0.301 0.000 0.900 25 Q HN 0.290 nan 8.270 nan 0.000 0.436 26 L N 0.088 121.472 121.223 0.267 0.000 2.056 26 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 26 L C 2.691 179.765 176.870 0.340 0.000 1.078 26 L CA 1.136 56.121 54.840 0.243 0.000 0.749 26 L CB -0.633 41.649 42.059 0.372 0.000 0.901 26 L HN 0.413 nan 8.230 nan 0.000 0.433 27 H N 0.890 120.121 119.070 0.269 0.000 2.319 27 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 27 H C 2.264 177.646 175.328 0.091 0.000 1.092 27 H CA 2.115 58.198 56.048 0.058 0.000 1.302 27 H CB 0.210 29.781 29.762 -0.319 0.000 1.373 27 H HN 0.241 nan 8.280 nan 0.000 0.497 28 K N 0.242 120.692 120.400 0.084 0.000 2.025 28 K HA -0.084 4.235 4.320 -0.000 0.000 0.207 28 K C 2.373 178.853 176.600 -0.200 0.000 1.049 28 K CA 1.062 57.321 56.287 -0.046 0.000 0.933 28 K CB -0.140 32.369 32.500 0.015 0.000 0.714 28 K HN 0.269 nan 8.250 nan 0.000 0.438 29 A N 1.286 124.006 122.820 -0.167 0.000 1.877 29 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 29 A C 2.145 179.459 177.584 -0.449 0.000 1.186 29 A CA 1.708 53.539 52.037 -0.342 0.000 0.620 29 A CB -0.458 18.454 19.000 -0.146 0.000 0.822 29 A HN 0.345 nan 8.150 nan 0.000 0.443 30 M N -1.017 118.539 119.600 -0.073 0.000 2.296 30 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 30 M C 2.203 178.365 176.300 -0.230 0.000 1.064 30 M CA 1.682 57.064 55.300 0.137 0.000 1.109 30 M CB -0.266 32.620 32.600 0.475 0.000 1.396 30 M HN 0.470 nan 8.290 nan 0.000 0.430 31 K N 0.747 120.781 120.400 -0.610 0.000 2.057 31 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 31 K C 2.171 178.439 176.600 -0.554 0.000 1.049 31 K CA 1.326 56.971 56.287 -1.071 0.000 0.931 31 K CB -0.074 31.901 32.500 -0.876 0.000 0.714 31 K HN 0.165 nan 8.250 nan 0.000 0.440 32 R N -0.436 119.764 120.500 -0.500 0.000 2.083 32 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 32 R C 1.987 178.063 176.300 -0.374 0.000 1.137 32 R CA 1.934 57.760 56.100 -0.457 0.000 0.951 32 R CB -0.324 29.624 30.300 -0.586 0.000 0.851 32 R HN 0.272 nan 8.270 nan 0.000 0.434 33 Y N 0.006 120.152 120.300 -0.257 0.000 2.314 33 Y HA 0.056 4.605 4.550 -0.000 0.000 0.293 33 Y C 2.393 178.224 175.900 -0.116 0.000 1.129 33 Y CA 0.520 58.439 58.100 -0.301 0.000 1.201 33 Y CB -0.786 37.227 38.460 -0.744 0.000 0.999 33 Y HN 0.200 nan 8.280 nan 0.000 0.541 34 A N 0.333 123.197 122.820 0.073 0.000 1.948 34 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 34 A C 2.101 179.739 177.584 0.090 0.000 1.177 34 A CA 1.602 53.721 52.037 0.136 0.000 0.636 34 A CB -1.130 17.862 19.000 -0.012 0.000 0.815 34 A HN 0.497 nan 8.150 nan 0.000 0.449 35 L N -0.253 120.959 121.223 -0.018 0.000 2.610 35 L HA 0.035 4.375 4.340 -0.000 0.000 0.232 35 L C -0.339 176.514 176.870 -0.028 0.000 1.149 35 L CA -0.099 54.705 54.840 -0.059 0.000 0.872 35 L CB 0.102 42.091 42.059 -0.116 0.000 0.992 35 L HN 0.111 nan 8.230 nan 0.000 0.447 36 V N 1.090 121.011 119.914 0.012 0.000 2.293 36 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 36 V C -2.144 173.984 176.094 0.057 0.000 1.021 36 V CA -1.706 60.608 62.300 0.024 0.000 0.815 36 V CB 0.895 32.733 31.823 0.024 0.000 1.025 36 V HN -0.022 nan 8.190 nan 0.000 0.448 37 P HA 0.250 nan 4.420 nan 0.000 0.266 37 P C 1.070 178.415 177.300 0.074 0.000 1.195 37 P CA 1.108 64.250 63.100 0.069 0.000 0.768 37 P CB 0.792 32.520 31.700 0.047 0.000 0.838 38 G N 1.510 110.368 108.800 0.097 0.000 2.199 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 38 G C 0.207 175.166 174.900 0.100 0.000 0.982 38 G CA 0.086 45.238 45.100 0.088 0.000 0.632 38 G HN 0.606 nan 8.290 nan 0.000 0.529 39 T N 1.925 116.555 114.554 0.127 0.000 2.769 39 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 39 T C 0.827 175.688 174.700 0.269 0.000 0.931 39 T CA 0.192 62.381 62.100 0.148 0.000 1.139 39 T CB 0.969 69.894 68.868 0.097 0.000 0.881 39 T HN 0.340 nan 8.240 nan 0.000 0.532 40 I N 2.928 123.608 120.570 0.183 0.000 2.352 40 I HA 0.295 4.464 4.170 -0.000 0.000 0.290 40 I C 1.287 177.429 176.117 0.042 0.000 1.036 40 I CA -0.597 60.770 61.300 0.111 0.000 1.336 40 I CB 1.183 39.204 38.000 0.035 0.000 1.407 40 I HN 0.738 nan 8.210 nan 0.000 0.497 41 A N 6.849 129.514 122.820 -0.259 0.000 1.861 41 A HA 0.248 4.568 4.320 -0.000 0.000 0.212 41 A C 0.476 177.620 177.584 -0.735 0.000 1.199 41 A CA 1.070 52.594 52.037 -0.856 0.000 0.613 41 A CB 0.103 18.396 19.000 -1.178 0.000 0.846 41 A HN 0.559 nan 8.150 nan 0.000 0.446 42 F N -1.640 118.167 119.950 -0.239 0.000 2.599 42 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 42 F C -0.422 175.335 175.800 -0.072 0.000 1.076 42 F CA -0.480 57.437 58.000 -0.138 0.000 0.937 42 F CB 2.521 41.476 39.000 -0.076 0.000 1.282 42 F HN -0.214 nan 8.300 nan 0.000 0.460 43 T N 0.815 115.438 114.554 0.115 0.000 2.991 43 T HA 0.171 4.521 4.350 -0.000 0.000 0.303 43 T C -1.711 172.992 174.700 0.004 0.000 1.015 43 T CA -0.720 61.371 62.100 -0.014 0.000 1.007 43 T CB 1.597 70.307 68.868 -0.263 0.000 1.034 43 T HN 0.450 nan 8.240 nan 0.000 0.446 44 D N 2.380 122.816 120.400 0.060 0.000 2.347 44 D HA 0.411 5.051 4.640 -0.000 0.000 0.235 44 D C 1.042 177.363 176.300 0.034 0.000 1.149 44 D CA -0.545 53.513 54.000 0.097 0.000 0.850 44 D CB 1.533 42.442 40.800 0.182 0.000 1.061 44 D HN 0.590 nan 8.370 nan 0.000 0.487 45 A N 4.837 127.609 122.820 -0.081 0.000 2.067 45 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 45 A C 1.685 179.170 177.584 -0.164 0.000 1.158 45 A CA 0.997 52.966 52.037 -0.113 0.000 0.661 45 A CB -0.378 18.493 19.000 -0.215 0.000 0.801 45 A HN 0.699 nan 8.150 nan 0.000 0.452 46 H N 0.035 119.086 119.070 -0.033 0.000 2.333 46 H HA -0.006 4.550 4.556 -0.000 0.000 0.302 46 H C 2.007 177.367 175.328 0.053 0.000 1.075 46 H CA 1.764 57.792 56.048 -0.033 0.000 1.348 46 H CB -0.163 29.534 29.762 -0.107 0.000 1.393 46 H HN 0.725 nan 8.280 nan 0.000 0.509 47 I N -1.673 119.025 120.570 0.213 0.000 4.057 47 I HA 0.158 4.328 4.170 -0.000 0.000 0.334 47 I C -0.042 176.146 176.117 0.120 0.000 1.308 47 I CA 0.216 61.609 61.300 0.155 0.000 1.125 47 I CB 0.417 38.510 38.000 0.155 0.000 1.034 47 I HN -0.020 nan 8.210 nan 0.000 0.401 48 E N 0.327 120.600 120.200 0.122 0.000 3.763 48 E HA -0.130 4.220 4.350 -0.000 0.000 0.319 48 E C -0.105 176.564 176.600 0.116 0.000 0.804 48 E CA 0.310 56.788 56.400 0.130 0.000 1.196 48 E CB -1.607 28.163 29.700 0.115 0.000 1.607 48 E HN 0.404 nan 8.360 nan 0.000 0.431 49 V N 1.881 121.859 119.914 0.106 0.000 2.583 49 V HA 0.167 4.287 4.120 -0.000 0.000 0.287 49 V C 0.639 176.793 176.094 0.099 0.000 1.051 49 V CA -0.264 62.095 62.300 0.099 0.000 1.010 49 V CB 1.256 33.138 31.823 0.098 0.000 0.988 49 V HN 0.150 nan 8.190 nan 0.000 0.478 50 N N 3.868 122.626 118.700 0.097 0.000 2.405 50 N HA 0.564 5.303 4.740 -0.000 0.000 0.299 50 N C -0.825 174.762 175.510 0.128 0.000 1.075 50 N CA -0.381 52.728 53.050 0.098 0.000 0.884 50 N CB 2.868 41.404 38.487 0.082 0.000 1.194 50 N HN 0.647 nan 8.380 nan 0.000 0.491 51 I N 0.860 121.527 120.570 0.163 0.000 2.465 51 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 51 I C 0.483 176.711 176.117 0.185 0.000 1.014 51 I CA -0.430 60.994 61.300 0.206 0.000 1.093 51 I CB 1.426 39.608 38.000 0.303 0.000 1.267 51 I HN 0.541 nan 8.210 nan 0.000 0.431 52 T N 2.766 117.433 114.554 0.188 0.000 2.816 52 T HA 0.220 4.570 4.350 -0.000 0.000 0.282 52 T C 0.930 175.768 174.700 0.230 0.000 0.993 52 T CA 0.094 62.310 62.100 0.194 0.000 0.994 52 T CB 0.701 69.691 68.868 0.203 0.000 1.025 52 T HN 0.552 nan 8.240 nan 0.000 0.529 53 Y N 0.631 121.051 120.300 0.200 0.000 2.242 53 Y HA 0.051 4.600 4.550 -0.000 0.000 0.291 53 Y C 2.979 179.069 175.900 0.317 0.000 1.137 53 Y CA 1.729 59.981 58.100 0.253 0.000 1.181 53 Y CB -0.927 37.650 38.460 0.195 0.000 0.989 53 Y HN 0.849 nan 8.280 nan 0.000 0.527 54 A N 0.221 123.285 122.820 0.406 0.000 1.902 54 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 54 A C 2.019 179.824 177.584 0.370 0.000 1.181 54 A CA 2.022 54.293 52.037 0.391 0.000 0.623 54 A CB -0.651 18.536 19.000 0.310 0.000 0.818 54 A HN 0.532 nan 8.150 nan 0.000 0.443 55 E N -1.755 118.623 120.200 0.296 0.000 2.077 55 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 55 E C 1.873 178.591 176.600 0.197 0.000 0.989 55 E CA 1.444 57.984 56.400 0.234 0.000 0.800 55 E CB -0.317 29.505 29.700 0.203 0.000 0.746 55 E HN 0.756 nan 8.360 nan 0.000 0.452 56 Y N -0.060 120.351 120.300 0.186 0.000 2.145 56 Y HA -0.253 4.297 4.550 -0.001 0.000 0.286 56 Y C 2.100 178.111 175.900 0.184 0.000 1.145 56 Y CA 1.658 59.852 58.100 0.155 0.000 1.148 56 Y CB -0.188 38.339 38.460 0.112 0.000 0.981 56 Y HN 0.060 nan 8.280 nan 0.000 0.507 57 F N 0.972 121.080 119.950 0.264 0.000 2.102 57 F HA -0.224 4.302 4.527 -0.000 0.000 0.298 57 F C 2.111 177.948 175.800 0.061 0.000 1.105 57 F CA 2.186 60.300 58.000 0.190 0.000 1.239 57 F CB -0.449 38.638 39.000 0.145 0.000 0.991 57 F HN 0.075 nan 8.300 nan 0.000 0.474 58 E N -0.394 119.835 120.200 0.048 0.000 2.072 58 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 58 E C 2.083 178.601 176.600 -0.137 0.000 0.985 58 E CA 1.553 57.893 56.400 -0.100 0.000 0.801 58 E CB -0.351 29.414 29.700 0.108 0.000 0.750 58 E HN 0.393 nan 8.360 nan 0.000 0.452 59 M N 0.720 120.254 119.600 -0.109 0.000 2.175 59 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 59 M C 2.048 178.197 176.300 -0.253 0.000 1.063 59 M CA 1.513 56.695 55.300 -0.197 0.000 1.119 59 M CB -0.014 32.429 32.600 -0.262 0.000 1.377 59 M HN -0.142 nan 8.290 nan 0.000 0.415 60 S N -0.671 114.888 115.700 -0.235 0.000 2.382 60 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 60 S C 1.940 176.444 174.600 -0.160 0.000 1.027 60 S CA 1.451 59.527 58.200 -0.206 0.000 0.991 60 S CB -0.588 62.555 63.200 -0.095 0.000 0.823 60 S HN 0.399 nan 8.310 nan 0.000 0.469 61 V N 1.687 121.453 119.914 -0.246 0.000 2.427 61 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 61 V C 2.461 178.308 176.094 -0.413 0.000 1.051 61 V CA 1.622 63.620 62.300 -0.502 0.000 1.048 61 V CB -0.518 30.837 31.823 -0.778 0.000 0.666 61 V HN 0.343 nan 8.190 nan 0.000 0.456 62 R N -0.628 119.730 120.500 -0.236 0.000 2.075 62 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 62 R C 2.285 178.432 176.300 -0.255 0.000 1.126 62 R CA 1.311 57.263 56.100 -0.247 0.000 0.963 62 R CB -0.365 29.856 30.300 -0.132 0.000 0.858 62 R HN 0.390 nan 8.270 nan 0.000 0.435 63 L N 0.045 121.157 121.223 -0.185 0.000 2.083 63 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 63 L C 2.594 179.441 176.870 -0.039 0.000 1.083 63 L CA 1.279 56.072 54.840 -0.079 0.000 0.752 63 L CB -0.508 41.471 42.059 -0.134 0.000 0.899 63 L HN 0.287 nan 8.230 nan 0.000 0.433 64 A N -0.133 122.636 122.820 -0.086 0.000 1.865 64 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 64 A C 2.186 179.819 177.584 0.080 0.000 1.191 64 A CA 2.078 54.144 52.037 0.048 0.000 0.623 64 A CB -0.549 18.545 19.000 0.157 0.000 0.826 64 A HN 0.393 nan 8.150 nan 0.000 0.444 65 E N -0.025 120.134 120.200 -0.068 0.000 2.106 65 E HA -0.028 4.321 4.350 -0.000 0.000 0.192 65 E C 1.983 178.508 176.600 -0.125 0.000 0.984 65 E CA 1.474 57.836 56.400 -0.064 0.000 0.806 65 E CB -0.405 29.040 29.700 -0.424 0.000 0.750 65 E HN 0.481 nan 8.360 nan 0.000 0.458 66 A N 0.163 122.874 122.820 -0.182 0.000 1.898 66 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 66 A C 2.259 179.795 177.584 -0.080 0.000 1.181 66 A CA 1.630 53.541 52.037 -0.210 0.000 0.620 66 A CB -0.477 18.331 19.000 -0.321 0.000 0.819 66 A HN 0.324 nan 8.150 nan 0.000 0.442 67 M N -0.854 118.832 119.600 0.143 0.000 2.175 67 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 67 M C 2.276 178.670 176.300 0.157 0.000 1.063 67 M CA 1.903 57.342 55.300 0.231 0.000 1.119 67 M CB -0.292 32.437 32.600 0.214 0.000 1.377 67 M HN 0.478 nan 8.290 nan 0.000 0.415 68 K N 0.302 120.773 120.400 0.119 0.000 2.026 68 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 68 K C 2.099 178.735 176.600 0.060 0.000 1.048 68 K CA 1.270 57.622 56.287 0.109 0.000 0.929 68 K CB 0.074 32.658 32.500 0.141 0.000 0.713 68 K HN 0.182 nan 8.250 nan 0.000 0.439 69 R N -0.397 120.117 120.500 0.024 0.000 2.115 69 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 69 R C 2.235 178.521 176.300 -0.024 0.000 1.111 69 R CA 1.098 57.201 56.100 0.005 0.000 0.976 69 R CB -0.710 29.592 30.300 0.003 0.000 0.870 69 R HN 0.403 nan 8.270 nan 0.000 0.445 70 Y N 0.723 120.861 120.300 -0.270 0.000 2.224 70 Y HA -0.139 4.411 4.550 -0.001 0.000 0.289 70 Y C 1.350 177.167 175.900 -0.138 0.000 1.146 70 Y CA 1.848 59.741 58.100 -0.346 0.000 1.182 70 Y CB 0.032 38.267 38.460 -0.375 0.000 0.983 70 Y HN 0.300 nan 8.280 nan 0.000 0.524 71 G N -0.729 108.014 108.800 -0.095 0.000 2.321 71 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.174 71 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.174 71 G C -0.358 174.494 174.900 -0.079 0.000 1.008 71 G CA -0.090 44.930 45.100 -0.133 0.000 0.739 71 G HN 0.209 nan 8.290 nan 0.000 0.502 72 L N 1.476 122.699 121.223 0.001 0.000 2.380 72 L HA 0.501 4.840 4.340 -0.000 0.000 0.273 72 L C 0.624 177.621 176.870 0.211 0.000 1.138 72 L CA -0.149 54.712 54.840 0.033 0.000 0.832 72 L CB 0.825 42.934 42.059 0.084 0.000 1.124 72 L HN 0.579 nan 8.230 nan 0.000 0.454 73 N N -1.300 117.649 118.700 0.414 0.000 3.387 73 N HA 0.193 4.933 4.740 -0.000 0.000 0.322 73 N C 0.520 176.083 175.510 0.088 0.000 1.588 73 N CA -0.220 52.943 53.050 0.188 0.000 0.778 73 N CB 0.197 38.757 38.487 0.122 0.000 1.883 73 N HN 0.417 nan 8.380 nan 0.000 0.628 74 T N -3.226 111.302 114.554 -0.044 0.000 2.946 74 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 74 T C 0.538 175.156 174.700 -0.136 0.000 1.104 74 T CA 0.977 62.995 62.100 -0.137 0.000 1.114 74 T CB -0.680 68.060 68.868 -0.213 0.000 0.867 74 T HN 0.474 nan 8.240 nan 0.000 0.513 75 N N 0.989 119.566 118.700 -0.204 0.000 2.461 75 N HA 0.056 4.796 4.740 -0.000 0.000 0.188 75 N C -0.162 175.117 175.510 -0.386 0.000 1.134 75 N CA 0.315 53.173 53.050 -0.319 0.000 0.878 75 N CB 0.075 38.318 38.487 -0.407 0.000 0.972 75 N HN 0.667 nan 8.380 nan 0.000 0.456 76 H N -0.396 118.669 119.070 -0.009 0.000 2.651 76 H HA 0.513 5.069 4.556 -0.000 0.000 0.353 76 H C -0.052 175.281 175.328 0.008 0.000 1.178 76 H CA -0.619 55.434 56.048 0.008 0.000 1.224 76 H CB 1.421 31.201 29.762 0.029 0.000 1.702 76 H HN -0.172 nan 8.280 nan 0.000 0.550 77 R N 0.872 121.464 120.500 0.154 0.000 2.803 77 R HA 0.561 4.901 4.340 -0.000 0.000 0.276 77 R C -0.786 175.561 176.300 0.079 0.000 0.978 77 R CA -0.924 55.230 56.100 0.089 0.000 0.939 77 R CB 1.965 32.300 30.300 0.058 0.000 1.179 77 R HN 0.597 nan 8.270 nan 0.000 0.472 78 I N -2.215 118.389 120.570 0.058 0.000 2.846 78 I HA 0.675 4.845 4.170 -0.000 0.000 0.307 78 I C -0.774 175.359 176.117 0.027 0.000 1.053 78 I CA -1.263 60.071 61.300 0.057 0.000 1.050 78 I CB 2.095 40.168 38.000 0.121 0.000 1.239 78 I HN 0.157 nan 8.210 nan 0.000 0.439 79 V N 4.449 124.378 119.914 0.024 0.000 2.547 79 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 79 V C -0.155 175.925 176.094 -0.023 0.000 1.040 79 V CA -0.615 61.680 62.300 -0.009 0.000 0.913 79 V CB 1.949 33.762 31.823 -0.015 0.000 0.992 79 V HN 0.566 nan 8.190 nan 0.000 0.449 80 V N 3.642 123.486 119.914 -0.117 0.000 2.409 80 V HA 0.387 4.506 4.120 -0.000 0.000 0.291 80 V C -0.357 175.622 176.094 -0.191 0.000 1.020 80 V CA -0.451 61.699 62.300 -0.250 0.000 0.848 80 V CB 1.501 32.980 31.823 -0.573 0.000 0.990 80 V HN 0.978 nan 8.190 nan 0.000 0.430 81 C N 5.079 124.290 119.300 -0.149 0.000 2.534 81 C HA 0.814 5.274 4.460 -0.000 0.000 0.309 81 C C -0.123 174.834 174.990 -0.056 0.000 1.072 81 C CA -0.046 58.925 59.018 -0.079 0.000 1.441 81 C CB -0.313 27.383 27.740 -0.072 0.000 1.906 81 C HN 0.966 nan 8.230 nan 0.000 0.429 82 S N 4.444 120.178 115.700 0.056 0.000 2.542 82 S HA 0.447 4.916 4.470 -0.000 0.000 0.276 82 S C -0.819 173.901 174.600 0.200 0.000 1.148 82 S CA -0.454 57.798 58.200 0.086 0.000 0.886 82 S CB 1.223 64.455 63.200 0.054 0.000 1.109 82 S HN 0.894 nan 8.310 nan 0.000 0.458 83 E N 2.968 123.200 120.200 0.053 0.000 2.442 83 E HA 0.041 4.390 4.350 -0.000 0.000 0.260 83 E C -0.483 176.110 176.600 -0.012 0.000 1.148 83 E CA -0.158 56.242 56.400 -0.001 0.000 0.976 83 E CB -0.073 29.553 29.700 -0.123 0.000 0.967 83 E HN 0.558 nan 8.360 nan 0.000 0.454 84 N N 0.329 118.920 118.700 -0.181 0.000 2.412 84 N HA 0.062 4.802 4.740 -0.000 0.000 0.254 84 N C -0.496 174.986 175.510 -0.047 0.000 1.232 84 N CA 0.396 53.198 53.050 -0.412 0.000 0.880 84 N CB 0.529 38.526 38.487 -0.816 0.000 1.076 84 N HN 0.607 nan 8.380 nan 0.000 0.458 85 S N -0.022 115.735 115.700 0.095 0.000 2.643 85 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 85 S C 0.697 175.384 174.600 0.145 0.000 1.166 85 S CA -0.891 57.391 58.200 0.137 0.000 0.815 85 S CB 0.469 63.716 63.200 0.077 0.000 1.139 85 S HN 0.292 nan 8.310 nan 0.000 0.472 86 L N 0.352 121.641 121.223 0.109 0.000 2.191 86 L HA -0.100 4.239 4.340 -0.000 0.000 0.212 86 L C 2.238 179.159 176.870 0.086 0.000 1.103 86 L CA 1.307 56.192 54.840 0.074 0.000 0.769 86 L CB -0.556 41.588 42.059 0.143 0.000 0.908 86 L HN 0.692 nan 8.230 nan 0.000 0.438 87 Q N -1.515 118.333 119.800 0.081 0.000 2.408 87 Q HA -0.025 4.315 4.340 -0.000 0.000 0.205 87 Q C 1.725 177.735 176.000 0.017 0.000 0.919 87 Q CA 0.388 56.208 55.803 0.027 0.000 0.932 87 Q CB -0.091 28.647 28.738 -0.000 0.000 1.058 87 Q HN 0.304 nan 8.270 nan 0.000 0.517 88 F N -0.162 119.749 119.950 -0.065 0.000 2.065 88 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 88 F C 1.118 176.719 175.800 -0.331 0.000 1.112 88 F CA 1.536 59.437 58.000 -0.164 0.000 1.212 88 F CB -0.037 38.941 39.000 -0.037 0.000 0.975 88 F HN 0.080 nan 8.300 nan 0.000 0.476 89 F N -0.428 119.630 119.950 0.181 0.000 2.748 89 F HA -0.047 4.480 4.527 0.000 0.000 0.299 89 F C 2.116 177.937 175.800 0.034 0.000 1.154 89 F CA 0.420 58.492 58.000 0.120 0.000 1.446 89 F CB -0.582 38.484 39.000 0.110 0.000 1.112 89 F HN -0.015 nan 8.300 nan 0.000 0.584 90 M N 0.513 120.115 119.600 0.003 0.000 2.067 90 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 90 M C -0.378 175.687 176.300 -0.392 0.000 1.069 90 M CA 2.025 57.176 55.300 -0.248 0.000 1.117 90 M CB -1.592 30.758 32.600 -0.417 0.000 1.334 90 M HN -0.121 nan 8.290 nan 0.000 0.407 91 P HA -0.039 nan 4.420 nan 0.000 0.221 91 P C 1.594 178.544 177.300 -0.583 0.000 1.150 91 P CA 1.144 63.719 63.100 -0.874 0.000 0.800 91 P CB -0.134 30.564 31.700 -1.670 0.000 0.787 92 V N 0.546 120.190 119.914 -0.449 0.000 2.261 92 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 92 V C 2.782 178.756 176.094 -0.199 0.000 1.047 92 V CA 1.658 63.791 62.300 -0.278 0.000 1.015 92 V CB -1.255 30.447 31.823 -0.201 0.000 0.642 92 V HN 0.001 nan 8.190 nan 0.000 0.446 93 L N 0.312 121.413 121.223 -0.204 0.000 2.056 93 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 93 L C 2.705 179.060 176.870 -0.858 0.000 1.078 93 L CA 1.721 56.289 54.840 -0.452 0.000 0.749 93 L CB -1.278 40.556 42.059 -0.374 0.000 0.901 93 L HN 0.466 nan 8.230 nan 0.000 0.433 94 G N -0.152 108.293 108.800 -0.592 0.000 2.446 94 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.217 94 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.217 94 G C 1.774 176.584 174.900 -0.151 0.000 1.168 94 G CA 0.966 45.837 45.100 -0.381 0.000 0.771 94 G HN 0.471 nan 8.290 nan 0.000 0.551 95 A N 0.604 123.335 122.820 -0.149 0.000 1.877 95 A HA 0.069 4.388 4.320 -0.000 0.000 0.216 95 A C 2.455 180.108 177.584 0.116 0.000 1.186 95 A CA 1.394 53.427 52.037 -0.007 0.000 0.620 95 A CB -0.489 18.482 19.000 -0.048 0.000 0.822 95 A HN 0.357 nan 8.150 nan 0.000 0.443 96 L N -1.535 119.742 121.223 0.090 0.000 2.127 96 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 96 L C 2.301 179.509 176.870 0.564 0.000 1.089 96 L CA 0.989 56.019 54.840 0.317 0.000 0.757 96 L CB -0.545 41.645 42.059 0.218 0.000 0.899 96 L HN 0.333 nan 8.230 nan 0.000 0.434 97 F N 0.054 120.202 119.950 0.330 0.000 2.325 97 F HA -0.073 4.453 4.527 -0.000 0.000 0.299 97 F C 2.054 178.083 175.800 0.382 0.000 1.090 97 F CA 0.705 58.920 58.000 0.358 0.000 1.392 97 F CB -0.416 38.802 39.000 0.365 0.000 1.053 97 F HN 0.124 nan 8.300 nan 0.000 0.521 98 I N -3.999 116.877 120.570 0.510 0.000 4.081 98 I HA 0.538 4.708 4.170 -0.000 0.000 0.333 98 I C 1.327 177.596 176.117 0.253 0.000 1.413 98 I CA 0.532 62.065 61.300 0.390 0.000 1.110 98 I CB 0.060 38.237 38.000 0.295 0.000 1.082 98 I HN 0.101 nan 8.210 nan 0.000 0.402 99 G N 1.775 110.696 108.800 0.201 0.000 2.143 99 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 99 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 99 G C 0.077 174.865 174.900 -0.187 0.000 0.981 99 G CA 0.166 45.002 45.100 -0.440 0.000 0.665 99 G HN 0.308 nan 8.290 nan 0.000 0.528 100 V N 1.279 121.206 119.914 0.021 0.000 2.461 100 V HA 0.655 4.775 4.120 -0.000 0.000 0.275 100 V C 1.073 177.200 176.094 0.054 0.000 1.047 100 V CA -0.142 62.184 62.300 0.044 0.000 0.955 100 V CB 1.233 33.109 31.823 0.088 0.000 0.988 100 V HN 1.054 nan 8.190 nan 0.000 0.471 101 A N 5.588 128.431 122.820 0.039 0.000 2.477 101 A HA 0.531 4.851 4.320 -0.000 0.000 0.246 101 A C -0.221 177.380 177.584 0.029 0.000 1.078 101 A CA -0.142 51.921 52.037 0.043 0.000 0.770 101 A CB 0.332 19.353 19.000 0.036 0.000 1.011 101 A HN 0.675 nan 8.150 nan 0.000 0.494 102 V N 1.727 121.648 119.914 0.012 0.000 2.398 102 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 102 V C 0.488 176.582 176.094 -0.001 0.000 1.026 102 V CA -0.023 62.264 62.300 -0.022 0.000 0.868 102 V CB 1.351 33.133 31.823 -0.069 0.000 0.982 102 V HN 1.120 nan 8.190 nan 0.000 0.443 103 A N 7.371 130.189 122.820 -0.002 0.000 2.399 103 A HA 0.785 5.105 4.320 -0.000 0.000 0.327 103 A C -2.800 174.792 177.584 0.013 0.000 1.367 103 A CA -1.638 50.414 52.037 0.024 0.000 0.842 103 A CB 0.606 19.628 19.000 0.036 0.000 1.142 103 A HN 0.609 nan 8.150 nan 0.000 0.495 104 P HA 0.402 nan 4.420 nan 0.000 0.281 104 P C -0.374 176.955 177.300 0.048 0.000 1.252 104 P CA 0.091 63.228 63.100 0.061 0.000 0.778 104 P CB 1.494 33.305 31.700 0.185 0.000 0.895 105 A N 3.165 125.975 122.820 -0.016 0.000 2.287 105 A HA 0.346 4.665 4.320 -0.000 0.000 0.317 105 A C 0.132 177.492 177.584 -0.373 0.000 1.220 105 A CA -0.680 51.300 52.037 -0.096 0.000 0.835 105 A CB 0.097 19.097 19.000 -0.001 0.000 1.180 105 A HN 0.488 nan 8.150 nan 0.000 0.500 106 N N 2.378 120.554 118.700 -0.873 0.000 2.223 106 N HA -0.114 4.626 4.740 -0.000 0.000 0.271 106 N C 0.570 175.660 175.510 -0.701 0.000 1.315 106 N CA 0.844 53.040 53.050 -1.424 0.000 0.835 106 N CB 0.616 38.018 38.487 -1.809 0.000 1.066 106 N HN 0.710 nan 8.380 nan 0.000 0.486 107 D N 2.737 122.878 120.400 -0.433 0.000 2.349 107 D HA -0.093 4.546 4.640 -0.000 0.000 0.224 107 D C 1.225 177.475 176.300 -0.083 0.000 1.029 107 D CA 0.304 54.215 54.000 -0.150 0.000 0.879 107 D CB -0.048 40.728 40.800 -0.040 0.000 0.906 107 D HN 0.642 nan 8.370 nan 0.000 0.528 108 I N -3.912 116.598 120.570 -0.099 0.000 4.009 108 I HA 0.251 4.421 4.170 -0.000 0.000 0.331 108 I C -0.335 175.825 176.117 0.071 0.000 1.462 108 I CA -1.285 60.012 61.300 -0.004 0.000 1.117 108 I CB -0.695 37.315 38.000 0.016 0.000 1.091 108 I HN -0.350 nan 8.210 nan 0.000 0.410 109 Y N 4.291 124.561 120.300 -0.051 0.000 2.810 109 Y HA 0.032 4.583 4.550 0.002 0.000 0.332 109 Y C 1.299 177.182 175.900 -0.029 0.000 1.243 109 Y CA -0.461 57.615 58.100 -0.040 0.000 1.537 109 Y CB -0.260 38.166 38.460 -0.056 0.000 1.265 109 Y HN 0.545 nan 8.280 nan 0.000 0.572 110 N N 1.680 120.455 118.700 0.125 0.000 2.204 110 N HA -0.080 4.660 4.740 -0.000 0.000 0.232 110 N C 0.527 176.050 175.510 0.021 0.000 1.340 110 N CA 0.334 53.412 53.050 0.047 0.000 0.883 110 N CB 0.314 38.811 38.487 0.016 0.000 1.109 110 N HN 0.618 nan 8.380 nan 0.000 0.470 111 E N -1.936 118.263 120.200 -0.002 0.000 2.230 111 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 111 E C 1.795 178.370 176.600 -0.042 0.000 0.987 111 E CA 0.428 56.820 56.400 -0.013 0.000 0.841 111 E CB -0.009 29.685 29.700 -0.010 0.000 0.783 111 E HN 0.510 nan 8.360 nan 0.000 0.481 112 R N 1.420 121.885 120.500 -0.059 0.000 2.066 112 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 112 R C 1.806 178.015 176.300 -0.151 0.000 1.131 112 R CA 1.729 57.779 56.100 -0.084 0.000 0.955 112 R CB -0.608 29.650 30.300 -0.071 0.000 0.851 112 R HN 0.313 nan 8.270 nan 0.000 0.432 113 E N 0.367 120.426 120.200 -0.235 0.000 2.085 113 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 113 E C 2.123 178.385 176.600 -0.564 0.000 0.994 113 E CA 1.625 57.716 56.400 -0.516 0.000 0.801 113 E CB -0.291 28.954 29.700 -0.759 0.000 0.743 113 E HN 0.247 nan 8.360 nan 0.000 0.453 114 L N 0.876 121.949 121.223 -0.251 0.000 2.017 114 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 114 L C 2.187 179.038 176.870 -0.033 0.000 1.073 114 L CA 1.347 56.184 54.840 -0.005 0.000 0.745 114 L CB -0.518 41.584 42.059 0.071 0.000 0.894 114 L HN 0.157 nan 8.230 nan 0.000 0.432 115 L N -0.026 121.162 121.223 -0.059 0.000 2.046 115 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 115 L C 2.258 179.097 176.870 -0.052 0.000 1.077 115 L CA 2.157 56.970 54.840 -0.044 0.000 0.747 115 L CB -1.084 40.949 42.059 -0.043 0.000 0.896 115 L HN 0.539 nan 8.230 nan 0.000 0.432 116 N N -0.999 117.646 118.700 -0.091 0.000 2.036 116 N HA -0.271 4.469 4.740 -0.000 0.000 0.195 116 N C 2.094 177.573 175.510 -0.052 0.000 1.037 116 N CA 1.945 54.943 53.050 -0.087 0.000 0.855 116 N CB -0.501 37.902 38.487 -0.140 0.000 1.033 116 N HN 0.491 nan 8.380 nan 0.000 0.423 117 S N -0.638 115.032 115.700 -0.050 0.000 2.359 117 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 117 S C 1.920 176.548 174.600 0.046 0.000 1.035 117 S CA 1.477 59.705 58.200 0.046 0.000 1.018 117 S CB -0.284 63.029 63.200 0.188 0.000 0.876 117 S HN 0.450 nan 8.310 nan 0.000 0.448 118 M N 0.901 120.518 119.600 0.030 0.000 2.349 118 M HA 0.051 4.531 4.480 -0.000 0.000 0.266 118 M C 2.035 178.342 176.300 0.012 0.000 1.076 118 M CA 0.833 56.146 55.300 0.022 0.000 1.126 118 M CB -0.430 32.176 32.600 0.011 0.000 1.392 118 M HN 0.318 nan 8.290 nan 0.000 0.440 119 N N 1.380 120.081 118.700 0.002 0.000 2.166 119 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 119 N C 1.348 176.862 175.510 0.008 0.000 1.019 119 N CA 1.440 54.490 53.050 -0.000 0.000 0.856 119 N CB -0.071 38.409 38.487 -0.011 0.000 0.993 119 N HN 0.310 nan 8.380 nan 0.000 0.426 120 I N -0.360 120.218 120.570 0.014 0.000 2.286 120 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 120 I C 2.079 178.217 176.117 0.034 0.000 1.104 120 I CA 1.164 62.479 61.300 0.025 0.000 1.397 120 I CB -0.272 37.747 38.000 0.033 0.000 1.072 120 I HN 0.232 nan 8.210 nan 0.000 0.417 121 S N -0.607 115.115 115.700 0.038 0.000 2.436 121 S HA -0.080 4.389 4.470 -0.000 0.000 0.228 121 S C 0.903 175.523 174.600 0.033 0.000 1.014 121 S CA -0.015 58.209 58.200 0.040 0.000 0.950 121 S CB -0.076 63.151 63.200 0.044 0.000 0.784 121 S HN 0.428 nan 8.310 nan 0.000 0.504 122 Q N 1.511 121.327 119.800 0.027 0.000 2.454 122 Q HA -0.089 4.251 4.340 -0.000 0.000 0.341 122 Q C -2.591 173.429 176.000 0.034 0.000 1.437 122 Q CA 0.753 56.571 55.803 0.026 0.000 0.935 122 Q CB -1.818 26.935 28.738 0.025 0.000 1.164 122 Q HN 0.534 nan 8.270 nan 0.000 0.373 123 P HA 0.160 nan 4.420 nan 0.000 0.282 123 P C 0.478 177.795 177.300 0.028 0.000 1.249 123 P CA -0.186 62.932 63.100 0.029 0.000 0.806 123 P CB 0.964 32.669 31.700 0.009 0.000 0.984 124 T N 0.131 114.711 114.554 0.045 0.000 2.978 124 T HA 0.091 4.441 4.350 -0.000 0.000 0.262 124 T C 0.778 175.463 174.700 -0.026 0.000 1.063 124 T CA 0.861 62.980 62.100 0.032 0.000 1.140 124 T CB 0.066 68.964 68.868 0.051 0.000 0.886 124 T HN 0.215 nan 8.240 nan 0.000 0.470 125 V N 1.790 121.662 119.914 -0.070 0.000 2.638 125 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 125 V C -0.819 175.154 176.094 -0.200 0.000 1.052 125 V CA -0.913 61.261 62.300 -0.211 0.000 0.885 125 V CB 2.347 33.971 31.823 -0.332 0.000 0.999 125 V HN -0.031 nan 8.190 nan 0.000 0.424 126 V N 4.742 124.482 119.914 -0.289 0.000 2.448 126 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 126 V C -0.820 175.050 176.094 -0.373 0.000 1.025 126 V CA -0.517 61.651 62.300 -0.221 0.000 0.859 126 V CB 1.611 33.332 31.823 -0.169 0.000 0.988 126 V HN 0.666 nan 8.190 nan 0.000 0.431 127 F N 3.975 123.771 119.950 -0.258 0.000 2.415 127 F HA 0.712 5.239 4.527 -0.001 0.000 0.348 127 F C 0.111 175.756 175.800 -0.258 0.000 1.119 127 F CA -0.448 57.383 58.000 -0.282 0.000 1.069 127 F CB 1.828 40.635 39.000 -0.321 0.000 1.124 127 F HN 0.304 nan 8.300 nan 0.000 0.472 128 V N 3.227 123.086 119.914 -0.092 0.000 2.971 128 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 128 V C -0.526 175.491 176.094 -0.129 0.000 1.130 128 V CA -0.695 61.532 62.300 -0.122 0.000 0.964 128 V CB 2.398 34.127 31.823 -0.156 0.000 1.029 128 V HN 0.814 nan 8.190 nan 0.000 0.427 129 S N 4.524 120.149 115.700 -0.126 0.000 2.600 129 S HA 0.281 4.751 4.470 -0.000 0.000 0.265 129 S C 0.947 175.432 174.600 -0.192 0.000 1.325 129 S CA 0.035 58.143 58.200 -0.153 0.000 1.002 129 S CB 0.789 63.906 63.200 -0.138 0.000 0.921 129 S HN 0.813 nan 8.310 nan 0.000 0.554 130 K N 1.369 121.596 120.400 -0.288 0.000 2.074 130 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 130 K C 2.087 178.602 176.600 -0.141 0.000 1.048 130 K CA 1.986 58.044 56.287 -0.381 0.000 0.926 130 K CB -0.329 31.791 32.500 -0.633 0.000 0.713 130 K HN 0.840 nan 8.250 nan 0.000 0.444 131 K N -0.134 120.188 120.400 -0.130 0.000 2.504 131 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 131 K C 1.613 178.178 176.600 -0.057 0.000 1.036 131 K CA 1.346 57.589 56.287 -0.072 0.000 0.984 131 K CB 0.283 32.730 32.500 -0.088 0.000 0.788 131 K HN 0.131 nan 8.250 nan 0.000 0.488 132 G N 1.041 109.796 108.800 -0.076 0.000 3.020 132 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 132 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 132 G C 1.157 176.010 174.900 -0.078 0.000 1.144 132 G CA -0.270 44.789 45.100 -0.069 0.000 0.760 132 G HN 0.192 nan 8.290 nan 0.000 0.548 133 L N 0.481 121.657 121.223 -0.077 0.000 2.012 133 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 133 L C 2.618 179.428 176.870 -0.100 0.000 1.073 133 L CA 1.872 56.642 54.840 -0.117 0.000 0.748 133 L CB -0.318 41.711 42.059 -0.050 0.000 0.891 133 L HN 0.097 nan 8.230 nan 0.000 0.431 134 Q N 0.005 119.781 119.800 -0.041 0.000 2.084 134 Q HA -0.236 4.103 4.340 -0.000 0.000 0.202 134 Q C 2.313 178.292 176.000 -0.035 0.000 0.978 134 Q CA 1.773 57.561 55.803 -0.026 0.000 0.844 134 Q CB -0.304 28.432 28.738 -0.003 0.000 0.898 134 Q HN 0.590 nan 8.270 nan 0.000 0.426 135 K N -0.005 120.373 120.400 -0.036 0.000 2.057 135 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 135 K C 2.064 178.637 176.600 -0.045 0.000 1.049 135 K CA 0.814 57.083 56.287 -0.030 0.000 0.931 135 K CB -0.023 32.465 32.500 -0.021 0.000 0.714 135 K HN 0.120 nan 8.250 nan 0.000 0.440 136 I N 1.280 121.805 120.570 -0.075 0.000 2.315 136 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 136 I C 2.153 178.217 176.117 -0.089 0.000 1.117 136 I CA 1.329 62.573 61.300 -0.093 0.000 1.404 136 I CB -0.905 37.008 38.000 -0.144 0.000 1.071 136 I HN 0.183 nan 8.210 nan 0.000 0.419 137 L N 0.594 121.760 121.223 -0.095 0.000 2.083 137 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 137 L C 2.242 179.098 176.870 -0.024 0.000 1.083 137 L CA 1.235 56.042 54.840 -0.055 0.000 0.752 137 L CB -0.673 41.369 42.059 -0.029 0.000 0.899 137 L HN 0.292 nan 8.230 nan 0.000 0.433 138 N N -0.419 118.267 118.700 -0.024 0.000 2.188 138 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 138 N C 1.882 177.382 175.510 -0.017 0.000 1.018 138 N CA 1.011 54.053 53.050 -0.014 0.000 0.858 138 N CB -0.411 38.068 38.487 -0.013 0.000 0.989 138 N HN 0.100 nan 8.380 nan 0.000 0.426 139 V N 1.533 121.433 119.914 -0.023 0.000 2.407 139 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 139 V C 2.556 178.639 176.094 -0.019 0.000 1.055 139 V CA 1.497 63.784 62.300 -0.022 0.000 1.049 139 V CB -0.532 31.276 31.823 -0.024 0.000 0.662 139 V HN 0.382 nan 8.190 nan 0.000 0.455 140 Q N 0.215 120.001 119.800 -0.023 0.000 2.124 140 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 140 Q C 2.187 178.185 176.000 -0.004 0.000 0.977 140 Q CA 1.624 57.418 55.803 -0.016 0.000 0.850 140 Q CB -0.111 28.616 28.738 -0.018 0.000 0.901 140 Q HN 0.582 nan 8.270 nan 0.000 0.429 141 K N -0.010 120.390 120.400 -0.001 0.000 2.362 141 K HA -0.163 4.157 4.320 -0.000 0.000 0.202 141 K C 1.424 178.023 176.600 -0.001 0.000 1.045 141 K CA 1.370 57.658 56.287 0.002 0.000 0.936 141 K CB 0.110 32.611 32.500 0.001 0.000 0.747 141 K HN 0.193 nan 8.250 nan 0.000 0.467 142 K N -0.359 120.038 120.400 -0.005 0.000 2.412 142 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 142 K C -0.096 176.502 176.600 -0.004 0.000 1.102 142 K CA 0.041 56.325 56.287 -0.005 0.000 1.027 142 K CB 0.912 33.406 32.500 -0.009 0.000 0.931 142 K HN -0.013 nan 8.250 nan 0.000 0.557 143 L N 3.088 124.309 121.223 -0.004 0.000 2.433 143 L HA 0.259 4.599 4.340 -0.000 0.000 0.256 143 L C -1.958 174.913 176.870 0.002 0.000 1.063 143 L CA -1.506 53.333 54.840 -0.002 0.000 0.922 143 L CB 1.400 43.457 42.059 -0.004 0.000 1.238 143 L HN -0.162 nan 8.230 nan 0.000 0.466 144 P HA -0.180 nan 4.420 nan 0.000 0.222 144 P C 1.594 178.902 177.300 0.013 0.000 1.147 144 P CA 1.022 64.127 63.100 0.009 0.000 0.790 144 P CB 0.716 32.422 31.700 0.009 0.000 0.780 145 I N -0.249 120.330 120.570 0.015 0.000 2.399 145 I HA -0.157 4.012 4.170 -0.000 0.000 0.254 145 I C 0.945 177.073 176.117 0.019 0.000 1.146 145 I CA 0.793 62.107 61.300 0.023 0.000 1.412 145 I CB -0.162 37.853 38.000 0.026 0.000 1.076 145 I HN -0.208 nan 8.210 nan 0.000 0.432 146 I N 1.729 122.302 120.570 0.006 0.000 2.471 146 I HA -0.097 4.073 4.170 -0.000 0.000 0.294 146 I C 1.163 177.280 176.117 0.001 0.000 1.123 146 I CA 0.392 61.687 61.300 -0.009 0.000 1.336 146 I CB 0.364 38.348 38.000 -0.027 0.000 1.430 146 I HN 0.308 nan 8.210 nan 0.000 0.533 147 Q N 3.873 123.679 119.800 0.011 0.000 2.354 147 Q HA 0.027 4.367 4.340 -0.000 0.000 0.203 147 Q C 0.366 176.388 176.000 0.037 0.000 0.933 147 Q CA 0.712 56.539 55.803 0.040 0.000 0.901 147 Q CB 0.388 29.175 28.738 0.082 0.000 1.007 147 Q HN 0.385 nan 8.270 nan 0.000 0.495 148 K N 0.503 120.883 120.400 -0.033 0.000 2.550 148 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 148 K C -1.978 174.489 176.600 -0.221 0.000 0.943 148 K CA -0.180 56.045 56.287 -0.103 0.000 0.806 148 K CB 1.284 33.665 32.500 -0.200 0.000 1.289 148 K HN -0.081 nan 8.250 nan 0.000 0.435 149 I N 5.612 126.076 120.570 -0.176 0.000 2.406 149 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 149 I C -0.543 175.385 176.117 -0.314 0.000 0.999 149 I CA -0.851 60.267 61.300 -0.303 0.000 1.124 149 I CB 1.520 39.292 38.000 -0.380 0.000 1.289 149 I HN 0.478 nan 8.210 nan 0.000 0.441 150 I N 6.316 126.579 120.570 -0.513 0.000 2.465 150 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 150 I C -0.450 175.497 176.117 -0.283 0.000 1.014 150 I CA -0.836 60.183 61.300 -0.468 0.000 1.093 150 I CB 2.033 39.472 38.000 -0.935 0.000 1.267 150 I HN 0.280 nan 8.210 nan 0.000 0.431 151 I N 6.098 126.601 120.570 -0.112 0.000 2.365 151 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 151 I C 0.845 176.942 176.117 -0.034 0.000 1.004 151 I CA -0.079 61.175 61.300 -0.078 0.000 1.311 151 I CB 1.349 39.338 38.000 -0.018 0.000 1.401 151 I HN 0.778 nan 8.210 nan 0.000 0.491 152 M N 3.421 122.991 119.600 -0.051 0.000 2.325 152 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 152 M C 0.385 176.680 176.300 -0.008 0.000 1.094 152 M CA 1.105 56.395 55.300 -0.016 0.000 1.161 152 M CB -0.101 32.464 32.600 -0.058 0.000 1.358 152 M HN 0.534 nan 8.290 nan 0.000 0.446 153 D N -0.034 120.325 120.400 -0.067 0.000 3.071 153 D HA 0.179 4.819 4.640 -0.000 0.000 0.259 153 D C -0.429 175.824 176.300 -0.078 0.000 1.331 153 D CA 0.030 53.995 54.000 -0.059 0.000 0.861 153 D CB 0.275 41.013 40.800 -0.103 0.000 1.059 153 D HN -0.072 nan 8.370 nan 0.000 0.486 154 S N -0.528 115.162 115.700 -0.017 0.000 2.564 154 S HA 0.369 4.839 4.470 -0.000 0.000 0.274 154 S C 0.510 175.149 174.600 0.065 0.000 1.124 154 S CA -0.672 57.525 58.200 -0.005 0.000 0.869 154 S CB 1.900 65.094 63.200 -0.010 0.000 1.105 154 S HN -0.051 nan 8.310 nan 0.000 0.472 155 K N 1.063 121.464 120.400 0.001 0.000 2.141 155 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 155 K C 1.176 177.804 176.600 0.047 0.000 1.045 155 K CA 1.132 57.380 56.287 -0.065 0.000 0.971 155 K CB -0.584 31.802 32.500 -0.190 0.000 0.795 155 K HN 0.867 nan 8.250 nan 0.000 0.459 156 T N 0.167 114.754 114.554 0.055 0.000 2.810 156 T HA 0.183 4.533 4.350 -0.000 0.000 0.277 156 T C 0.206 174.982 174.700 0.125 0.000 0.973 156 T CA -0.837 61.312 62.100 0.081 0.000 0.949 156 T CB 0.645 69.552 68.868 0.065 0.000 1.075 156 T HN -0.121 nan 8.240 nan 0.000 0.537 157 D N 0.330 120.799 120.400 0.115 0.000 2.443 157 D HA 0.168 4.807 4.640 -0.000 0.000 0.234 157 D C -1.029 175.390 176.300 0.198 0.000 1.172 157 D CA 0.656 54.738 54.000 0.136 0.000 0.878 157 D CB 0.003 40.845 40.800 0.070 0.000 1.204 157 D HN 0.633 nan 8.370 nan 0.000 0.453 158 Y N 0.951 121.301 120.300 0.084 0.000 2.322 158 Y HA 0.158 4.708 4.550 -0.001 0.000 0.324 158 Y C -0.322 175.667 175.900 0.148 0.000 1.027 158 Y CA -0.536 57.617 58.100 0.090 0.000 1.179 158 Y CB 0.688 39.197 38.460 0.081 0.000 1.136 158 Y HN 0.451 nan 8.280 nan 0.000 0.449 159 Q N 4.644 124.252 119.800 -0.319 0.000 2.453 159 Q HA -0.257 4.083 4.340 -0.000 0.000 0.294 159 Q C 1.039 176.962 176.000 -0.128 0.000 1.295 159 Q CA 1.300 56.945 55.803 -0.263 0.000 0.853 159 Q CB -1.542 26.955 28.738 -0.402 0.000 1.193 159 Q HN 1.461 nan 8.270 nan 0.000 0.461 160 G N -1.617 107.081 108.800 -0.169 0.000 2.176 160 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 160 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 160 G C -0.145 174.443 174.900 -0.521 0.000 0.979 160 G CA 0.256 45.148 45.100 -0.346 0.000 0.641 160 G HN 0.327 nan 8.290 nan 0.000 0.530 161 F N 1.214 121.163 119.950 -0.001 0.000 2.458 161 F HA 0.605 5.132 4.527 -0.000 0.000 0.330 161 F C 0.931 176.750 175.800 0.031 0.000 1.082 161 F CA -0.863 57.142 58.000 0.008 0.000 0.995 161 F CB 1.112 40.117 39.000 0.009 0.000 1.170 161 F HN 0.021 nan 8.300 nan 0.000 0.478 162 Q N 1.081 120.991 119.800 0.184 0.000 2.373 162 Q HA 0.293 4.633 4.340 -0.000 0.000 0.255 162 Q C 0.174 176.251 176.000 0.128 0.000 0.980 162 Q CA -0.462 55.426 55.803 0.141 0.000 0.882 162 Q CB 1.267 30.094 28.738 0.148 0.000 1.249 162 Q HN 0.815 nan 8.270 nan 0.000 0.438 163 S N 1.255 117.043 115.700 0.147 0.000 2.661 163 S HA 0.214 4.684 4.470 -0.000 0.000 0.265 163 S C 1.096 175.780 174.600 0.139 0.000 1.225 163 S CA -0.580 57.703 58.200 0.140 0.000 0.986 163 S CB 0.635 63.954 63.200 0.198 0.000 1.008 163 S HN 0.683 nan 8.310 nan 0.000 0.565 164 M N -0.352 119.315 119.600 0.112 0.000 2.159 164 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 164 M C 1.705 178.001 176.300 -0.006 0.000 1.063 164 M CA 1.637 56.962 55.300 0.043 0.000 1.110 164 M CB -0.666 31.869 32.600 -0.108 0.000 1.374 164 M HN 0.776 nan 8.290 nan 0.000 0.411 165 Y N 0.571 120.926 120.300 0.091 0.000 2.114 165 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 165 Y C 3.100 179.042 175.900 0.070 0.000 1.143 165 Y CA 2.017 60.155 58.100 0.064 0.000 1.135 165 Y CB -1.230 37.252 38.460 0.037 0.000 0.980 165 Y HN 0.377 nan 8.280 nan 0.000 0.499 166 T N -2.378 112.309 114.554 0.221 0.000 2.951 166 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 166 T C 1.730 176.505 174.700 0.125 0.000 1.073 166 T CA 0.901 63.084 62.100 0.138 0.000 1.134 166 T CB -0.919 68.019 68.868 0.117 0.000 0.884 166 T HN 0.318 nan 8.240 nan 0.000 0.479 167 F N 2.079 122.039 119.950 0.018 0.000 2.113 167 F HA 0.053 4.580 4.527 0.000 0.000 0.297 167 F C 2.221 178.059 175.800 0.062 0.000 1.103 167 F CA 0.664 58.680 58.000 0.027 0.000 1.248 167 F CB -0.633 38.348 39.000 -0.032 0.000 0.999 167 F HN -0.010 nan 8.300 nan 0.000 0.475 168 V N 0.133 120.023 119.914 -0.039 0.000 2.287 168 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 168 V C 2.386 178.369 176.094 -0.185 0.000 1.053 168 V CA 2.567 64.760 62.300 -0.177 0.000 1.027 168 V CB -1.003 30.767 31.823 -0.088 0.000 0.646 168 V HN 0.461 nan 8.190 nan 0.000 0.447 169 T N -0.584 113.914 114.554 -0.092 0.000 2.803 169 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 169 T C 2.026 176.635 174.700 -0.152 0.000 1.052 169 T CA 1.778 63.832 62.100 -0.077 0.000 1.136 169 T CB -0.237 68.623 68.868 -0.014 0.000 0.864 169 T HN 0.482 nan 8.240 nan 0.000 0.467 170 S N -0.170 115.383 115.700 -0.245 0.000 2.447 170 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 170 S C 1.422 175.650 174.600 -0.619 0.000 1.006 170 S CA 0.704 58.643 58.200 -0.434 0.000 0.957 170 S CB -0.139 62.704 63.200 -0.594 0.000 0.773 170 S HN 0.616 nan 8.310 nan 0.000 0.507 171 H N -1.036 117.856 119.070 -0.296 0.000 3.440 171 H HA 0.345 4.901 4.556 -0.000 0.000 0.259 171 H C 0.145 175.335 175.328 -0.231 0.000 1.120 171 H CA -0.261 55.621 56.048 -0.277 0.000 1.191 171 H CB 0.270 29.775 29.762 -0.428 0.000 1.537 171 H HN 0.241 nan 8.280 nan 0.000 0.547 172 L N 4.540 125.672 121.223 -0.150 0.000 2.453 172 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 172 L C -1.720 175.110 176.870 -0.066 0.000 1.182 172 L CA -1.545 53.183 54.840 -0.187 0.000 0.858 172 L CB 0.391 42.328 42.059 -0.204 0.000 1.120 172 L HN -0.042 nan 8.230 nan 0.000 0.474 173 P HA 0.197 nan 4.420 nan 0.000 0.272 173 P C -2.547 174.814 177.300 0.102 0.000 1.230 173 P CA -1.442 61.694 63.100 0.061 0.000 0.788 173 P CB -0.416 31.349 31.700 0.110 0.000 0.949 174 P HA 0.062 nan 4.420 nan 0.000 0.264 174 P C 1.015 178.384 177.300 0.115 0.000 1.183 174 P CA 1.202 64.351 63.100 0.082 0.000 0.763 174 P CB -0.201 31.533 31.700 0.056 0.000 0.807 175 G N 1.934 110.805 108.800 0.118 0.000 2.148 175 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 175 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 175 G C 0.070 175.054 174.900 0.140 0.000 0.981 175 G CA -0.384 44.782 45.100 0.109 0.000 0.670 175 G HN 0.559 nan 8.290 nan 0.000 0.528 176 F N 1.770 121.752 119.950 0.054 0.000 2.608 176 F HA 0.418 4.945 4.527 -0.000 0.000 0.380 176 F C 0.401 176.251 175.800 0.082 0.000 1.083 176 F CA -0.444 57.596 58.000 0.066 0.000 1.266 176 F CB 0.587 39.616 39.000 0.049 0.000 1.076 176 F HN 0.126 nan 8.300 nan 0.000 0.574 177 N N 4.960 123.210 118.700 -0.750 0.000 2.483 177 N HA 0.121 4.861 4.740 -0.000 0.000 0.267 177 N C 0.395 175.462 175.510 -0.738 0.000 0.998 177 N CA -0.320 52.434 53.050 -0.493 0.000 0.918 177 N CB 1.213 39.600 38.487 -0.166 0.000 1.215 177 N HN 0.649 nan 8.380 nan 0.000 0.500 178 E N 1.880 121.785 120.200 -0.492 0.000 2.160 178 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 178 E C 0.403 176.874 176.600 -0.215 0.000 0.991 178 E CA 1.735 57.910 56.400 -0.376 0.000 0.810 178 E CB -0.108 29.424 29.700 -0.279 0.000 0.742 178 E HN 0.646 nan 8.360 nan 0.000 0.466 179 Y N -0.078 120.282 120.300 0.100 0.000 2.482 179 Y HA 0.059 4.609 4.550 0.000 0.000 0.270 179 Y C 1.140 177.119 175.900 0.131 0.000 1.152 179 Y CA 0.361 58.579 58.100 0.196 0.000 1.292 179 Y CB 0.455 38.984 38.460 0.116 0.000 1.070 179 Y HN -0.026 nan 8.280 nan 0.000 0.528 180 D N -0.506 119.971 120.400 0.128 0.000 2.346 180 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 180 D C 0.187 176.541 176.300 0.090 0.000 1.001 180 D CA 0.119 54.165 54.000 0.077 0.000 0.871 180 D CB -0.215 40.587 40.800 0.004 0.000 0.943 180 D HN 0.126 nan 8.370 nan 0.000 0.518 181 F N 1.686 121.596 119.950 -0.067 0.000 2.607 181 F HA 0.100 4.627 4.527 -0.001 0.000 0.374 181 F C -0.145 175.618 175.800 -0.061 0.000 1.104 181 F CA -0.052 57.935 58.000 -0.021 0.000 1.296 181 F CB 0.600 39.621 39.000 0.035 0.000 1.085 181 F HN -0.359 nan 8.300 nan 0.000 0.584 182 V N 8.196 127.611 119.914 -0.832 0.000 2.378 182 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 182 V C -1.929 173.463 176.094 -1.170 0.000 1.016 182 V CA -1.762 60.075 62.300 -0.771 0.000 0.840 182 V CB 1.149 32.736 31.823 -0.393 0.000 0.994 182 V HN 0.699 nan 8.190 nan 0.000 0.431 183 P HA 0.123 nan 4.420 nan 0.000 0.270 183 P C -0.305 176.819 177.300 -0.294 0.000 1.227 183 P CA -0.223 62.580 63.100 -0.495 0.000 0.788 183 P CB 0.703 32.227 31.700 -0.294 0.000 0.926 184 E N -0.012 120.154 120.200 -0.057 0.000 2.383 184 E HA 0.170 4.520 4.350 -0.000 0.000 0.264 184 E C 0.102 176.574 176.600 -0.214 0.000 1.050 184 E CA 0.038 56.440 56.400 0.003 0.000 0.896 184 E CB 0.452 30.319 29.700 0.279 0.000 0.982 184 E HN 0.283 nan 8.360 nan 0.000 0.424 185 S N 2.259 117.830 115.700 -0.214 0.000 2.451 185 S HA 0.696 5.166 4.470 -0.000 0.000 0.301 185 S C -1.084 173.362 174.600 -0.257 0.000 1.116 185 S CA -0.643 57.325 58.200 -0.386 0.000 1.093 185 S CB -0.059 63.014 63.200 -0.211 0.000 1.017 185 S HN 0.388 nan 8.310 nan 0.000 0.482 186 F N 0.618 120.516 119.950 -0.086 0.000 2.773 186 F HA 0.473 5.000 4.527 0.000 0.000 0.314 186 F C -0.705 175.041 175.800 -0.090 0.000 1.160 186 F CA -1.387 56.561 58.000 -0.088 0.000 0.920 186 F CB 0.296 39.233 39.000 -0.104 0.000 1.323 186 F HN 0.377 nan 8.300 nan 0.000 0.457 187 D N 1.490 122.014 120.400 0.207 0.000 2.389 187 D HA 0.079 4.719 4.640 -0.000 0.000 0.263 187 D C 1.014 177.420 176.300 0.176 0.000 1.255 187 D CA 0.077 54.145 54.000 0.114 0.000 0.914 187 D CB 0.951 41.794 40.800 0.073 0.000 1.116 187 D HN 0.800 nan 8.370 nan 0.000 0.502 188 R N 2.525 123.083 120.500 0.097 0.000 2.276 188 R HA 0.020 4.360 4.340 -0.000 0.000 0.203 188 R C 0.662 177.033 176.300 0.118 0.000 1.017 188 R CA 0.507 56.692 56.100 0.143 0.000 1.010 188 R CB 0.282 30.628 30.300 0.076 0.000 0.900 188 R HN 0.198 nan 8.270 nan 0.000 0.469 189 D N 1.427 121.861 120.400 0.056 0.000 2.216 189 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 189 D C 1.251 177.569 176.300 0.030 0.000 0.960 189 D CA 1.011 55.023 54.000 0.021 0.000 0.861 189 D CB 0.164 40.956 40.800 -0.013 0.000 0.985 189 D HN 0.312 nan 8.370 nan 0.000 0.493 190 K N 0.035 120.459 120.400 0.040 0.000 2.323 190 K HA 0.095 4.414 4.320 -0.000 0.000 0.197 190 K C 0.345 176.962 176.600 0.029 0.000 1.043 190 K CA 0.401 56.704 56.287 0.025 0.000 0.997 190 K CB 0.540 33.048 32.500 0.014 0.000 0.807 190 K HN -0.069 nan 8.250 nan 0.000 0.497 191 T N 2.046 116.637 114.554 0.061 0.000 2.743 191 T HA 0.310 4.660 4.350 -0.000 0.000 0.293 191 T C 0.209 174.988 174.700 0.131 0.000 0.945 191 T CA -0.413 61.683 62.100 -0.006 0.000 1.030 191 T CB 0.904 69.644 68.868 -0.213 0.000 0.912 191 T HN -0.014 nan 8.240 nan 0.000 0.483 192 I N 2.818 123.434 120.570 0.076 0.000 2.471 192 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 192 I C 1.312 177.529 176.117 0.167 0.000 1.079 192 I CA -0.190 61.177 61.300 0.111 0.000 1.398 192 I CB 1.015 39.046 38.000 0.051 0.000 1.403 192 I HN 0.795 nan 8.210 nan 0.000 0.530 193 A N 7.446 130.332 122.820 0.111 0.000 1.887 193 A HA 0.318 4.638 4.320 -0.000 0.000 0.210 193 A C 0.518 178.108 177.584 0.010 0.000 1.221 193 A CA 0.879 52.872 52.037 -0.073 0.000 0.635 193 A CB 0.297 19.080 19.000 -0.362 0.000 0.881 193 A HN 0.484 nan 8.150 nan 0.000 0.456 194 L N -0.143 121.117 121.223 0.060 0.000 2.401 194 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 194 L C -1.217 175.711 176.870 0.096 0.000 0.991 194 L CA -0.153 54.738 54.840 0.085 0.000 0.818 194 L CB 1.674 43.831 42.059 0.164 0.000 1.321 194 L HN 0.256 nan 8.230 nan 0.000 0.413 195 I N 3.733 124.353 120.570 0.084 0.000 2.390 195 I HA 0.349 4.519 4.170 -0.000 0.000 0.283 195 I C -0.284 175.898 176.117 0.109 0.000 1.016 195 I CA -0.287 61.069 61.300 0.093 0.000 1.151 195 I CB 1.473 39.519 38.000 0.076 0.000 1.293 195 I HN 0.359 nan 8.210 nan 0.000 0.458 196 M N 4.245 123.925 119.600 0.133 0.000 2.423 196 M HA 0.373 4.853 4.480 -0.000 0.000 0.335 196 M C -0.322 176.074 176.300 0.161 0.000 1.177 196 M CA -0.556 54.832 55.300 0.147 0.000 1.038 196 M CB 1.139 33.835 32.600 0.160 0.000 1.641 196 M HN 0.387 nan 8.290 nan 0.000 0.455 197 N N -0.027 118.779 118.700 0.177 0.000 2.518 197 N HA 0.272 5.012 4.740 -0.000 0.000 0.283 197 N C -0.446 175.188 175.510 0.207 0.000 1.119 197 N CA -0.169 53.002 53.050 0.202 0.000 0.983 197 N CB 1.051 39.694 38.487 0.259 0.000 1.139 197 N HN 0.517 nan 8.380 nan 0.000 0.465 198 S N 0.729 116.548 115.700 0.198 0.000 2.584 198 S HA 0.113 4.583 4.470 -0.000 0.000 0.270 198 S C 0.281 174.991 174.600 0.184 0.000 1.346 198 S CA -0.742 57.571 58.200 0.189 0.000 1.018 198 S CB 0.445 63.736 63.200 0.151 0.000 0.899 198 S HN 0.558 nan 8.310 nan 0.000 0.542 205 P HA 0.186 nan 4.420 nan 0.000 0.266 205 P C -1.068 176.216 177.300 -0.027 0.000 1.193 205 P CA -0.027 63.074 63.100 0.001 0.000 0.770 205 P CB 0.490 32.233 31.700 0.072 0.000 0.836 206 K N 0.510 120.885 120.400 -0.042 0.000 2.168 206 K HA 0.652 4.972 4.320 -0.000 0.000 0.239 206 K C 0.418 177.072 176.600 0.089 0.000 0.999 206 K CA -0.853 55.399 56.287 -0.058 0.000 0.900 206 K CB 1.018 33.316 32.500 -0.337 0.000 1.111 206 K HN 0.515 nan 8.250 nan 0.000 0.452 207 G N 0.253 109.131 108.800 0.130 0.000 2.322 207 G HA2 0.422 4.382 3.960 -0.000 0.000 0.309 207 G HA3 0.422 4.382 3.960 -0.000 0.000 0.309 207 G C -0.912 174.138 174.900 0.249 0.000 1.121 207 G CA -0.468 44.733 45.100 0.168 0.000 0.886 207 G HN 0.259 nan 8.290 nan 0.000 0.447 208 V N 2.427 122.468 119.914 0.212 0.000 2.328 208 V HA 0.545 4.665 4.120 -0.000 0.000 0.278 208 V C 0.685 176.834 176.094 0.091 0.000 1.021 208 V CA -0.805 61.588 62.300 0.156 0.000 0.838 208 V CB 0.984 32.887 31.823 0.133 0.000 0.999 208 V HN 0.978 nan 8.190 nan 0.000 0.447 209 A N 7.171 130.025 122.820 0.057 0.000 2.354 209 A HA 0.760 5.079 4.320 -0.000 0.000 0.281 209 A C -0.485 177.112 177.584 0.021 0.000 1.174 209 A CA -0.217 51.847 52.037 0.045 0.000 0.828 209 A CB 0.073 19.096 19.000 0.037 0.000 1.099 209 A HN 0.820 nan 8.150 nan 0.000 0.516 210 L N 5.022 126.270 121.223 0.041 0.000 2.342 210 L HA 0.359 4.699 4.340 -0.000 0.000 0.276 210 L C -2.475 174.415 176.870 0.032 0.000 0.997 210 L CA -2.023 52.829 54.840 0.020 0.000 0.838 210 L CB 2.133 44.219 42.059 0.045 0.000 1.224 210 L HN 0.432 nan 8.230 nan 0.000 0.416 211 P HA 0.039 nan 4.420 nan 0.000 0.270 211 P C 0.669 178.020 177.300 0.085 0.000 1.223 211 P CA -0.202 62.942 63.100 0.073 0.000 0.785 211 P CB 0.543 32.266 31.700 0.037 0.000 0.923 212 H N 1.041 120.152 119.070 0.069 0.000 2.426 212 H HA -0.185 4.370 4.556 -0.001 0.000 0.298 212 H C 2.046 177.357 175.328 -0.028 0.000 1.107 212 H CA 1.541 57.640 56.048 0.086 0.000 1.298 212 H CB 0.220 30.114 29.762 0.220 0.000 1.377 212 H HN 0.415 nan 8.280 nan 0.000 0.519 213 R N 0.874 121.410 120.500 0.061 0.000 2.103 213 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 213 R C 2.550 178.745 176.300 -0.175 0.000 1.142 213 R CA 2.055 58.112 56.100 -0.072 0.000 0.960 213 R CB -0.288 29.960 30.300 -0.086 0.000 0.858 213 R HN 0.406 nan 8.270 nan 0.000 0.439 214 T N -1.880 112.575 114.554 -0.166 0.000 2.788 214 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 214 T C 1.932 176.414 174.700 -0.363 0.000 1.044 214 T CA 1.149 63.106 62.100 -0.239 0.000 1.139 214 T CB -0.218 68.517 68.868 -0.222 0.000 0.867 214 T HN 0.341 nan 8.240 nan 0.000 0.454 215 A N 0.631 123.233 122.820 -0.363 0.000 1.898 215 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 215 A C 2.812 179.750 177.584 -1.077 0.000 1.181 215 A CA 1.346 53.031 52.037 -0.586 0.000 0.620 215 A CB -1.386 17.406 19.000 -0.347 0.000 0.819 215 A HN 0.733 nan 8.150 nan 0.000 0.442 216 C N -1.061 117.841 119.300 -0.664 0.000 2.413 216 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 216 C C 2.689 177.459 174.990 -0.366 0.000 1.265 216 C CA 1.099 59.837 59.018 -0.467 0.000 1.752 216 C CB -1.340 26.290 27.740 -0.184 0.000 1.998 216 C HN 0.453 nan 8.230 nan 0.000 0.489 217 V N 1.111 120.786 119.914 -0.398 0.000 2.358 217 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 217 V C 2.682 178.486 176.094 -0.485 0.000 1.047 217 V CA 2.077 64.124 62.300 -0.422 0.000 1.035 217 V CB -0.700 30.876 31.823 -0.413 0.000 0.658 217 V HN 0.429 nan 8.190 nan 0.000 0.452 218 R N 0.543 120.794 120.500 -0.415 0.000 2.105 218 R HA -0.165 4.174 4.340 -0.000 0.000 0.239 218 R C 1.913 178.260 176.300 0.078 0.000 1.135 218 R CA 1.940 57.917 56.100 -0.206 0.000 0.967 218 R CB -0.684 29.528 30.300 -0.146 0.000 0.861 218 R HN 0.409 nan 8.270 nan 0.000 0.442 219 F N 0.042 119.975 119.950 -0.029 0.000 2.293 219 F HA 0.000 4.527 4.527 0.000 0.000 0.300 219 F C 2.599 178.434 175.800 0.060 0.000 1.086 219 F CA 1.117 59.130 58.000 0.023 0.000 1.375 219 F CB -1.338 37.680 39.000 0.031 0.000 1.045 219 F HN 0.181 nan 8.300 nan 0.000 0.516 220 S N -0.640 115.180 115.700 0.199 0.000 2.357 220 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 220 S C 1.895 176.692 174.600 0.328 0.000 1.031 220 S CA 1.203 59.555 58.200 0.254 0.000 0.982 220 S CB -0.577 62.776 63.200 0.256 0.000 0.853 220 S HN 0.536 nan 8.310 nan 0.000 0.458 221 H N 0.607 119.827 119.070 0.251 0.000 2.387 221 H HA 0.070 4.626 4.556 -0.000 0.000 0.299 221 H C 2.523 177.994 175.328 0.238 0.000 1.090 221 H CA 0.923 57.108 56.048 0.229 0.000 1.332 221 H CB -0.203 29.657 29.762 0.163 0.000 1.386 221 H HN 0.561 nan 8.280 nan 0.000 0.516 222 A N 1.271 124.294 122.820 0.338 0.000 1.972 222 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 222 A C 2.156 179.881 177.584 0.236 0.000 1.169 222 A CA 1.330 53.518 52.037 0.252 0.000 0.635 222 A CB -0.210 18.893 19.000 0.171 0.000 0.810 222 A HN 0.343 nan 8.150 nan 0.000 0.446 223 R N -0.262 120.385 120.500 0.245 0.000 2.297 223 R HA 0.060 4.400 4.340 -0.000 0.000 0.197 223 R C -0.010 176.503 176.300 0.354 0.000 0.943 223 R CA 0.049 56.301 56.100 0.253 0.000 1.038 223 R CB 0.021 30.459 30.300 0.229 0.000 0.957 223 R HN 0.481 nan 8.270 nan 0.000 0.484 224 D N 1.945 122.554 120.400 0.349 0.000 2.450 224 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 224 D C -1.519 174.863 176.300 0.135 0.000 1.162 224 D CA -1.486 52.688 54.000 0.289 0.000 0.879 224 D CB 1.447 42.468 40.800 0.369 0.000 1.163 224 D HN -0.025 nan 8.370 nan 0.000 0.472 225 P HA -0.087 nan 4.420 nan 0.000 0.223 225 P C 1.408 178.633 177.300 -0.125 0.000 1.151 225 P CA 0.474 63.482 63.100 -0.153 0.000 0.787 225 P CB 0.570 32.003 31.700 -0.445 0.000 0.788 226 I N -2.159 118.341 120.570 -0.117 0.000 2.628 226 I HA 0.039 4.209 4.170 -0.000 0.000 0.255 226 I C 1.852 177.753 176.117 -0.360 0.000 1.119 226 I CA 1.001 62.145 61.300 -0.261 0.000 1.448 226 I CB -1.240 36.549 38.000 -0.352 0.000 1.133 226 I HN -0.160 nan 8.210 nan 0.000 0.438 227 F N 0.562 120.525 119.950 0.021 0.000 2.695 227 F HA 0.390 4.917 4.527 -0.000 0.000 0.303 227 F C 1.325 177.168 175.800 0.071 0.000 1.091 227 F CA -0.031 57.974 58.000 0.010 0.000 1.300 227 F CB 0.407 39.372 39.000 -0.058 0.000 1.071 227 F HN -0.001 nan 8.300 nan 0.000 0.578 228 G N -0.403 108.526 108.800 0.216 0.000 3.137 228 G HA2 0.361 4.321 3.960 -0.000 0.000 0.196 228 G HA3 0.361 4.321 3.960 -0.000 0.000 0.196 228 G C -1.446 173.584 174.900 0.217 0.000 1.135 228 G CA -0.795 44.450 45.100 0.241 0.000 0.803 228 G HN 0.040 nan 8.290 nan 0.000 0.619 229 N N 0.253 119.117 118.700 0.274 0.000 2.314 229 N HA 0.435 5.175 4.740 -0.000 0.000 0.294 229 N C -0.596 175.079 175.510 0.275 0.000 1.029 229 N CA -0.521 52.697 53.050 0.280 0.000 0.845 229 N CB 2.564 41.310 38.487 0.432 0.000 1.321 229 N HN 0.552 nan 8.380 nan 0.000 0.481 230 Q N 1.869 121.770 119.800 0.168 0.000 2.361 230 Q HA 0.163 4.502 4.340 -0.000 0.000 0.276 230 Q C -0.564 175.582 176.000 0.244 0.000 1.022 230 Q CA -0.023 55.865 55.803 0.142 0.000 0.898 230 Q CB 0.576 29.333 28.738 0.031 0.000 1.246 230 Q HN 0.547 nan 8.270 nan 0.000 0.410 231 I N 6.064 126.767 120.570 0.222 0.000 2.389 231 I HA 0.092 4.262 4.170 -0.000 0.000 0.295 231 I C -0.307 175.915 176.117 0.176 0.000 1.117 231 I CA 0.278 61.728 61.300 0.249 0.000 1.317 231 I CB -0.071 37.993 38.000 0.107 0.000 1.431 231 I HN 0.511 nan 8.210 nan 0.000 0.521 232 I N 8.384 129.060 120.570 0.178 0.000 2.509 232 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 232 I C -2.242 173.887 176.117 0.020 0.000 1.020 232 I CA -2.225 59.101 61.300 0.044 0.000 1.088 232 I CB 2.072 40.048 38.000 -0.040 0.000 1.267 232 I HN 0.260 nan 8.210 nan 0.000 0.430 233 P HA 0.063 nan 4.420 nan 0.000 0.267 233 P C -0.512 176.753 177.300 -0.060 0.000 1.200 233 P CA 0.302 63.390 63.100 -0.021 0.000 0.772 233 P CB 0.302 31.990 31.700 -0.019 0.000 0.855 234 D N -1.430 118.930 120.400 -0.066 0.000 3.012 234 D HA -0.122 4.517 4.640 -0.000 0.000 0.222 234 D C -0.539 175.664 176.300 -0.160 0.000 1.167 234 D CA 1.129 55.076 54.000 -0.088 0.000 0.854 234 D CB -2.024 38.737 40.800 -0.066 0.000 1.107 234 D HN 0.345 nan 8.370 nan 0.000 0.421 235 T N 0.557 114.962 114.554 -0.248 0.000 2.870 235 T HA 0.489 4.839 4.350 -0.000 0.000 0.300 235 T C 0.501 174.929 174.700 -0.454 0.000 0.989 235 T CA 0.367 62.173 62.100 -0.489 0.000 1.139 235 T CB 1.577 69.823 68.868 -1.037 0.000 0.920 235 T HN 0.332 nan 8.240 nan 0.000 0.537 236 A N 3.609 126.194 122.820 -0.392 0.000 2.371 236 A HA 0.798 5.118 4.320 -0.000 0.000 0.311 236 A C -0.836 176.532 177.584 -0.359 0.000 1.068 236 A CA -0.742 51.102 52.037 -0.321 0.000 0.744 236 A CB 0.800 19.680 19.000 -0.200 0.000 1.239 236 A HN 0.732 nan 8.150 nan 0.000 0.435 237 I N 1.380 121.725 120.570 -0.375 0.000 2.530 237 I HA 0.433 4.603 4.170 -0.000 0.000 0.297 237 I C -0.755 175.212 176.117 -0.249 0.000 1.011 237 I CA -0.522 60.557 61.300 -0.369 0.000 1.107 237 I CB 2.017 39.643 38.000 -0.622 0.000 1.285 237 I HN 0.552 nan 8.210 nan 0.000 0.436 238 L N 5.535 126.641 121.223 -0.196 0.000 2.280 238 L HA 0.599 4.939 4.340 -0.000 0.000 0.287 238 L C -0.335 176.517 176.870 -0.030 0.000 1.023 238 L CA 0.272 55.021 54.840 -0.153 0.000 0.819 238 L CB 1.178 43.072 42.059 -0.275 0.000 1.212 238 L HN 0.565 nan 8.230 nan 0.000 0.420 239 S N 3.802 119.521 115.700 0.030 0.000 2.530 239 S HA 0.513 4.983 4.470 -0.000 0.000 0.322 239 S C 0.274 174.928 174.600 0.090 0.000 1.085 239 S CA -0.634 57.622 58.200 0.093 0.000 1.096 239 S CB 1.090 64.412 63.200 0.204 0.000 0.988 239 S HN 0.463 nan 8.310 nan 0.000 0.466 240 V N 5.125 125.097 119.914 0.097 0.000 3.578 240 V HA 0.173 4.293 4.120 -0.000 0.000 0.290 240 V C 0.600 176.679 176.094 -0.025 0.000 1.376 240 V CA 0.091 62.438 62.300 0.078 0.000 1.083 240 V CB 0.041 31.985 31.823 0.202 0.000 0.911 240 V HN 0.818 nan 8.190 nan 0.000 0.433 241 V N -1.347 118.529 119.914 -0.063 0.000 2.785 241 V HA 0.568 4.688 4.120 -0.000 0.000 0.300 241 V C -2.522 173.478 176.094 -0.156 0.000 1.062 241 V CA -2.639 59.603 62.300 -0.098 0.000 1.029 241 V CB 0.770 32.489 31.823 -0.172 0.000 1.024 241 V HN 0.125 nan 8.190 nan 0.000 0.477 242 P HA 0.199 nan 4.420 nan 0.000 0.271 242 P C 0.134 177.260 177.300 -0.290 0.000 1.226 242 P CA 0.024 62.877 63.100 -0.412 0.000 0.765 242 P CB 0.223 31.533 31.700 -0.649 0.000 0.835 243 F N 1.778 121.413 119.950 -0.526 0.000 2.365 243 F HA -0.108 4.419 4.527 -0.001 0.000 0.300 243 F C 2.104 177.643 175.800 -0.435 0.000 1.090 243 F CA 1.333 58.980 58.000 -0.588 0.000 1.408 243 F CB -1.562 36.633 39.000 -1.342 0.000 1.060 243 F HN 0.532 nan 8.300 nan 0.000 0.534 244 H N -3.214 115.863 119.070 0.012 0.000 2.551 244 H HA 0.064 4.620 4.556 0.000 0.000 0.266 244 H C 0.891 176.308 175.328 0.149 0.000 0.977 244 H CA 0.467 56.603 56.048 0.147 0.000 1.163 244 H CB -0.654 29.192 29.762 0.140 0.000 1.381 244 H HN 0.210 nan 8.280 nan 0.000 0.581 245 H N 0.144 119.174 119.070 -0.067 0.000 2.567 245 H HA 0.307 4.863 4.556 -0.001 0.000 0.345 245 H C 1.156 176.566 175.328 0.137 0.000 1.169 245 H CA -0.001 56.100 56.048 0.090 0.000 1.227 245 H CB 1.905 31.678 29.762 0.019 0.000 1.607 245 H HN 0.333 nan 8.280 nan 0.000 0.534 246 G N 2.568 111.163 108.800 -0.342 0.000 2.442 246 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 246 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 246 G C 1.214 176.302 174.900 0.315 0.000 1.141 246 G CA 0.427 45.574 45.100 0.078 0.000 0.763 246 G HN 0.571 nan 8.290 nan 0.000 0.554 247 F N 2.570 122.627 119.950 0.178 0.000 2.026 247 F HA -0.025 4.502 4.527 -0.001 0.000 0.296 247 F C 2.607 178.532 175.800 0.208 0.000 1.133 247 F CA 1.451 59.598 58.000 0.246 0.000 1.188 247 F CB -0.957 38.232 39.000 0.315 0.000 0.968 247 F HN 0.129 nan 8.300 nan 0.000 0.476 248 G N 0.045 108.950 108.800 0.175 0.000 2.440 248 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 248 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 248 G C 1.604 176.543 174.900 0.066 0.000 1.154 248 G CA 1.137 46.287 45.100 0.083 0.000 0.767 248 G HN 0.424 nan 8.290 nan 0.000 0.552 249 M N -0.117 119.514 119.600 0.051 0.000 2.067 249 M HA 0.185 4.665 4.480 -0.000 0.000 0.260 249 M C 1.874 178.037 176.300 -0.227 0.000 1.069 249 M CA 1.415 56.654 55.300 -0.100 0.000 1.117 249 M CB -0.486 31.894 32.600 -0.367 0.000 1.334 249 M HN 0.119 nan 8.290 nan 0.000 0.407 250 F N -0.331 119.672 119.950 0.088 0.000 2.664 250 F HA 0.102 4.628 4.527 -0.001 0.000 0.296 250 F C 2.362 178.139 175.800 -0.038 0.000 1.125 250 F CA 1.281 59.319 58.000 0.062 0.000 1.444 250 F CB -1.191 37.850 39.000 0.068 0.000 1.114 250 F HN 0.335 nan 8.300 nan 0.000 0.576 251 T N -3.576 110.989 114.554 0.018 0.000 2.770 251 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 251 T C 1.994 176.257 174.700 -0.727 0.000 1.039 251 T CA 1.833 63.717 62.100 -0.360 0.000 1.142 251 T CB -0.948 67.749 68.868 -0.284 0.000 0.868 251 T HN 0.119 nan 8.240 nan 0.000 0.435 252 T N 2.600 116.896 114.554 -0.430 0.000 2.737 252 T HA 0.127 4.476 4.350 -0.000 0.000 0.265 252 T C 1.961 176.343 174.700 -0.529 0.000 1.038 252 T CA 1.129 62.936 62.100 -0.488 0.000 1.144 252 T CB -0.570 67.820 68.868 -0.796 0.000 0.866 252 T HN 0.264 nan 8.240 nan 0.000 0.434 253 L N 0.740 121.719 121.223 -0.408 0.000 2.042 253 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 253 L C 3.010 179.707 176.870 -0.287 0.000 1.076 253 L CA 1.472 56.163 54.840 -0.249 0.000 0.749 253 L CB -1.067 41.062 42.059 0.116 0.000 0.893 253 L HN 0.370 nan 8.230 nan 0.000 0.432 254 G N -1.046 107.641 108.800 -0.188 0.000 2.418 254 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 254 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 254 G C 1.278 176.023 174.900 -0.259 0.000 1.158 254 G CA 0.460 45.440 45.100 -0.200 0.000 0.771 254 G HN 0.228 nan 8.290 nan 0.000 0.545 255 Y N 0.787 120.948 120.300 -0.231 0.000 2.224 255 Y HA 0.013 4.563 4.550 -0.000 0.000 0.289 255 Y C 2.764 178.416 175.900 -0.414 0.000 1.146 255 Y CA 0.261 58.167 58.100 -0.322 0.000 1.182 255 Y CB -0.811 37.559 38.460 -0.149 0.000 0.983 255 Y HN 0.097 nan 8.280 nan 0.000 0.524 256 L N -1.035 120.061 121.223 -0.213 0.000 2.046 256 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 256 L C 2.309 179.139 176.870 -0.066 0.000 1.077 256 L CA 0.783 55.546 54.840 -0.127 0.000 0.747 256 L CB -0.584 41.362 42.059 -0.189 0.000 0.896 256 L HN 0.167 nan 8.230 nan 0.000 0.432 257 I N -0.205 120.226 120.570 -0.232 0.000 2.208 257 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 257 I C 2.322 178.359 176.117 -0.133 0.000 1.097 257 I CA 1.510 62.678 61.300 -0.221 0.000 1.363 257 I CB -0.883 36.847 38.000 -0.449 0.000 1.051 257 I HN 0.433 nan 8.210 nan 0.000 0.413 258 C N 0.446 119.518 119.300 -0.379 0.000 2.562 258 C HA 0.252 4.712 4.460 -0.000 0.000 0.266 258 C C 1.875 176.375 174.990 -0.817 0.000 1.382 258 C CA 0.553 59.173 59.018 -0.662 0.000 1.742 258 C CB -1.033 25.829 27.740 -1.463 0.000 1.812 258 C HN 0.779 nan 8.230 nan 0.000 0.559 259 G N 0.092 108.361 108.800 -0.884 0.000 2.143 259 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 259 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 259 G C -0.016 174.551 174.900 -0.554 0.000 0.981 259 G CA -0.230 43.925 45.100 -1.576 0.000 0.665 259 G HN 0.335 nan 8.290 nan 0.000 0.528 260 F N 0.149 119.918 119.950 -0.301 0.000 2.435 260 F HA 0.536 5.063 4.527 -0.000 0.000 0.316 260 F C 1.303 176.985 175.800 -0.197 0.000 1.220 260 F CA -1.392 56.462 58.000 -0.242 0.000 1.241 260 F CB 0.459 39.294 39.000 -0.275 0.000 1.234 260 F HN 0.109 nan 8.300 nan 0.000 0.569 261 R N 1.023 121.506 120.500 -0.028 0.000 2.198 261 R HA 0.493 4.832 4.340 -0.000 0.000 0.339 261 R C -1.764 174.376 176.300 -0.267 0.000 1.020 261 R CA -0.277 55.729 56.100 -0.155 0.000 0.864 261 R CB 0.478 30.696 30.300 -0.137 0.000 1.105 261 R HN 0.431 nan 8.270 nan 0.000 0.463 262 V N 6.346 126.028 119.914 -0.386 0.000 2.320 262 V HA 0.146 4.266 4.120 -0.000 0.000 0.265 262 V C 0.060 176.070 176.094 -0.140 0.000 1.048 262 V CA -0.618 61.487 62.300 -0.325 0.000 0.865 262 V CB 1.187 32.703 31.823 -0.513 0.000 1.043 262 V HN 0.498 nan 8.190 nan 0.000 0.474 263 V N 7.309 127.120 119.914 -0.173 0.000 2.432 263 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 263 V C 0.025 176.087 176.094 -0.053 0.000 1.046 263 V CA -0.342 61.836 62.300 -0.203 0.000 0.945 263 V CB 1.016 32.589 31.823 -0.418 0.000 0.992 263 V HN 0.759 nan 8.190 nan 0.000 0.471 264 L N 3.893 125.134 121.223 0.030 0.000 2.330 264 L HA 0.893 5.233 4.340 -0.000 0.000 0.271 264 L C -0.495 176.362 176.870 -0.021 0.000 1.013 264 L CA -0.619 54.269 54.840 0.079 0.000 0.816 264 L CB 1.744 43.934 42.059 0.218 0.000 1.287 264 L HN 0.483 nan 8.230 nan 0.000 0.435 265 M N 1.452 121.035 119.600 -0.029 0.000 2.530 265 M HA 0.390 4.870 4.480 -0.000 0.000 0.307 265 M C -0.740 175.580 176.300 0.033 0.000 1.161 265 M CA -0.459 54.821 55.300 -0.034 0.000 0.903 265 M CB 2.301 34.873 32.600 -0.047 0.000 1.711 265 M HN 0.814 nan 8.290 nan 0.000 0.451 266 Y N -0.849 119.574 120.300 0.206 0.000 2.444 266 Y HA 0.522 5.072 4.550 -0.000 0.000 0.249 266 Y C 0.170 176.063 175.900 -0.012 0.000 1.134 266 Y CA -0.659 57.423 58.100 -0.030 0.000 1.261 266 Y CB 0.434 38.823 38.460 -0.118 0.000 1.143 266 Y HN 0.558 nan 8.280 nan 0.000 0.523 267 R N 0.706 121.180 120.500 -0.043 0.000 2.533 267 R HA 0.303 4.643 4.340 -0.000 0.000 0.288 267 R C -1.943 174.389 176.300 0.054 0.000 1.039 267 R CA -0.907 55.205 56.100 0.020 0.000 0.909 267 R CB 1.048 31.317 30.300 -0.051 0.000 1.195 267 R HN 0.120 nan 8.270 nan 0.000 0.438 268 F N 4.033 123.944 119.950 -0.065 0.000 2.504 268 F HA 0.251 4.778 4.527 -0.000 0.000 0.369 268 F C -0.634 175.093 175.800 -0.123 0.000 1.082 268 F CA 0.501 58.430 58.000 -0.118 0.000 1.216 268 F CB 0.741 39.599 39.000 -0.238 0.000 1.108 268 F HN 0.497 nan 8.300 nan 0.000 0.554 269 E N 4.659 124.224 120.200 -1.058 0.000 2.292 269 E HA 0.096 4.446 4.350 -0.000 0.000 0.272 269 E C 0.173 176.179 176.600 -0.989 0.000 0.881 269 E CA -0.655 55.239 56.400 -0.843 0.000 0.754 269 E CB 2.097 31.603 29.700 -0.322 0.000 1.201 269 E HN 0.773 nan 8.360 nan 0.000 0.425 270 E N 2.430 122.254 120.200 -0.627 0.000 2.031 270 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 270 E C 0.946 177.558 176.600 0.020 0.000 0.994 270 E CA 1.683 57.978 56.400 -0.175 0.000 0.800 270 E CB 0.268 30.090 29.700 0.204 0.000 0.752 270 E HN 0.549 nan 8.360 nan 0.000 0.447 271 E N 0.359 120.563 120.200 0.007 0.000 2.047 271 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 271 E C 2.201 178.792 176.600 -0.016 0.000 0.987 271 E CA 0.851 57.286 56.400 0.058 0.000 0.799 271 E CB -0.166 29.595 29.700 0.102 0.000 0.752 271 E HN 0.194 nan 8.360 nan 0.000 0.449 272 L N 0.732 121.917 121.223 -0.063 0.000 2.042 272 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 272 L C 2.062 178.881 176.870 -0.085 0.000 1.076 272 L CA 1.580 56.366 54.840 -0.091 0.000 0.749 272 L CB -0.555 41.416 42.059 -0.146 0.000 0.893 272 L HN 0.091 nan 8.230 nan 0.000 0.432 273 F N -0.496 119.330 119.950 -0.206 0.000 2.075 273 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 273 F C 2.111 177.848 175.800 -0.105 0.000 1.113 273 F CA 1.983 59.920 58.000 -0.106 0.000 1.218 273 F CB -0.207 38.818 39.000 0.041 0.000 0.984 273 F HN 0.038 nan 8.300 nan 0.000 0.472 274 L N -0.082 121.127 121.223 -0.022 0.000 2.056 274 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 274 L C 2.658 179.146 176.870 -0.636 0.000 1.078 274 L CA 1.506 56.101 54.840 -0.408 0.000 0.749 274 L CB -0.734 40.896 42.059 -0.715 0.000 0.901 274 L HN 0.117 nan 8.230 nan 0.000 0.433 275 R N -0.138 120.084 120.500 -0.464 0.000 2.092 275 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 275 R C 2.429 178.635 176.300 -0.156 0.000 1.119 275 R CA 1.564 57.587 56.100 -0.128 0.000 0.970 275 R CB -0.014 30.317 30.300 0.052 0.000 0.864 275 R HN 0.229 nan 8.270 nan 0.000 0.440 276 S N 1.062 116.653 115.700 -0.182 0.000 2.356 276 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 276 S C 1.887 176.421 174.600 -0.110 0.000 1.032 276 S CA 1.177 59.321 58.200 -0.093 0.000 1.005 276 S CB -0.234 62.947 63.200 -0.031 0.000 0.867 276 S HN 0.279 nan 8.310 nan 0.000 0.449 277 L N 1.369 122.420 121.223 -0.287 0.000 2.013 277 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 277 L C 2.890 179.690 176.870 -0.118 0.000 1.073 277 L CA 1.838 56.529 54.840 -0.248 0.000 0.753 277 L CB -0.592 41.284 42.059 -0.304 0.000 0.890 277 L HN 0.453 nan 8.230 nan 0.000 0.432 278 Q N -0.099 119.647 119.800 -0.090 0.000 2.020 278 Q HA -0.207 4.133 4.340 -0.000 0.000 0.198 278 Q C 1.652 177.610 176.000 -0.069 0.000 0.974 278 Q CA 1.834 57.625 55.803 -0.019 0.000 0.829 278 Q CB 0.100 28.895 28.738 0.094 0.000 0.894 278 Q HN 0.420 nan 8.270 nan 0.000 0.433 279 D N -0.530 119.777 120.400 -0.155 0.000 2.234 279 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 279 D C 0.841 176.960 176.300 -0.302 0.000 0.962 279 D CA 0.892 54.735 54.000 -0.262 0.000 0.855 279 D CB 0.007 40.565 40.800 -0.404 0.000 0.951 279 D HN 0.373 nan 8.370 nan 0.000 0.500 280 Y N 0.519 120.767 120.300 -0.086 0.000 2.461 280 Y HA 0.189 4.739 4.550 -0.000 0.000 0.277 280 Y C 0.225 176.062 175.900 -0.106 0.000 1.182 280 Y CA -0.416 57.627 58.100 -0.096 0.000 1.276 280 Y CB -0.260 38.129 38.460 -0.118 0.000 1.087 280 Y HN -0.236 nan 8.280 nan 0.000 0.519 281 K N 0.396 120.800 120.400 0.007 0.000 3.311 281 K HA -0.193 4.126 4.320 -0.000 0.000 0.270 281 K C -0.693 175.875 176.600 -0.054 0.000 0.927 281 K CA 0.083 56.353 56.287 -0.028 0.000 0.706 281 K CB -1.452 31.030 32.500 -0.030 0.000 1.418 281 K HN 0.167 nan 8.250 nan 0.000 0.459 282 I N 1.666 122.195 120.570 -0.069 0.000 2.683 282 I HA -0.093 4.077 4.170 -0.000 0.000 0.286 282 I C 1.709 177.750 176.117 -0.126 0.000 1.175 282 I CA 0.617 61.842 61.300 -0.126 0.000 1.429 282 I CB 1.056 38.955 38.000 -0.169 0.000 1.371 282 I HN 0.328 nan 8.210 nan 0.000 0.569 283 Q N 2.975 122.679 119.800 -0.160 0.000 2.339 283 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 283 Q C 0.382 176.328 176.000 -0.091 0.000 0.925 283 Q CA 0.629 56.358 55.803 -0.124 0.000 0.898 283 Q CB 0.397 29.017 28.738 -0.197 0.000 1.013 283 Q HN 0.652 nan 8.270 nan 0.000 0.504 284 S N -0.749 114.860 115.700 -0.152 0.000 2.619 284 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 284 S C -1.793 172.728 174.600 -0.132 0.000 1.150 284 S CA -0.601 57.529 58.200 -0.116 0.000 0.978 284 S CB 1.175 64.306 63.200 -0.114 0.000 1.041 284 S HN 0.173 nan 8.310 nan 0.000 0.485 285 A N 4.684 127.444 122.820 -0.100 0.000 2.355 285 A HA 0.823 5.142 4.320 -0.000 0.000 0.317 285 A C -1.216 176.390 177.584 0.037 0.000 1.094 285 A CA -0.665 51.334 52.037 -0.063 0.000 0.764 285 A CB 0.899 19.833 19.000 -0.110 0.000 1.230 285 A HN 0.785 nan 8.150 nan 0.000 0.448 286 L N 2.827 124.098 121.223 0.081 0.000 2.313 286 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 286 L C -0.938 175.998 176.870 0.110 0.000 1.013 286 L CA -0.347 54.562 54.840 0.114 0.000 0.816 286 L CB 1.209 43.214 42.059 -0.089 0.000 1.236 286 L HN 0.571 nan 8.230 nan 0.000 0.419 287 L N 3.872 125.199 121.223 0.174 0.000 2.346 287 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 287 L C 0.293 177.356 176.870 0.321 0.000 1.006 287 L CA -1.152 53.728 54.840 0.068 0.000 0.817 287 L CB 2.182 44.030 42.059 -0.351 0.000 1.272 287 L HN 0.404 nan 8.230 nan 0.000 0.421 288 V N 0.662 120.683 119.914 0.178 0.000 3.178 288 V HA 0.058 4.177 4.120 -0.000 0.000 0.306 288 V C -1.778 174.468 176.094 0.254 0.000 1.107 288 V CA -0.591 61.825 62.300 0.194 0.000 1.195 288 V CB 0.015 31.858 31.823 0.033 0.000 0.993 288 V HN 0.650 nan 8.190 nan 0.000 0.493 289 P HA -0.116 nan 4.420 nan 0.000 0.215 289 P C 1.704 179.147 177.300 0.238 0.000 1.153 289 P CA 2.324 65.577 63.100 0.254 0.000 0.853 289 P CB -0.232 31.521 31.700 0.090 0.000 0.788 290 T N -3.579 111.038 114.554 0.106 0.000 3.085 290 T HA 0.031 4.381 4.350 -0.000 0.000 0.263 290 T C 1.671 176.380 174.700 0.016 0.000 1.127 290 T CA 0.519 62.655 62.100 0.060 0.000 1.103 290 T CB -1.068 67.804 68.868 0.007 0.000 0.921 290 T HN 0.036 nan 8.240 nan 0.000 0.510 291 L N -0.991 120.204 121.223 -0.048 0.000 2.291 291 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 291 L C 2.162 179.034 176.870 0.004 0.000 1.120 291 L CA 0.782 55.491 54.840 -0.218 0.000 0.799 291 L CB -0.558 41.241 42.059 -0.432 0.000 0.925 291 L HN 0.189 nan 8.230 nan 0.000 0.446 292 F N 0.197 120.207 119.950 0.100 0.000 2.113 292 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 292 F C 2.744 178.628 175.800 0.140 0.000 1.103 292 F CA 1.643 59.739 58.000 0.159 0.000 1.248 292 F CB -0.456 38.605 39.000 0.102 0.000 0.999 292 F HN -0.016 nan 8.300 nan 0.000 0.475 293 S N 0.064 115.918 115.700 0.256 0.000 2.382 293 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 293 S C 1.827 176.478 174.600 0.086 0.000 1.027 293 S CA 1.128 59.415 58.200 0.145 0.000 0.991 293 S CB -0.891 62.368 63.200 0.097 0.000 0.823 293 S HN 0.383 nan 8.310 nan 0.000 0.469 294 F N 1.762 121.657 119.950 -0.092 0.000 2.069 294 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 294 F C 1.703 177.372 175.800 -0.218 0.000 1.113 294 F CA 1.405 59.267 58.000 -0.230 0.000 1.214 294 F CB -0.374 38.339 39.000 -0.478 0.000 0.978 294 F HN 0.104 nan 8.300 nan 0.000 0.474 295 F N 0.455 120.471 119.950 0.111 0.000 2.502 295 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 295 F C 2.422 178.202 175.800 -0.034 0.000 1.111 295 F CA 0.764 58.797 58.000 0.055 0.000 1.445 295 F CB -1.225 37.924 39.000 0.249 0.000 1.081 295 F HN 0.078 nan 8.300 nan 0.000 0.558 296 A N -0.284 122.618 122.820 0.136 0.000 2.067 296 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 296 A C 2.107 179.664 177.584 -0.046 0.000 1.158 296 A CA 1.353 53.429 52.037 0.066 0.000 0.661 296 A CB -0.449 18.601 19.000 0.083 0.000 0.801 296 A HN 0.350 nan 8.150 nan 0.000 0.452 297 K N -0.304 119.997 120.400 -0.165 0.000 2.352 297 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 297 K C 0.809 177.248 176.600 -0.269 0.000 1.038 297 K CA 0.300 56.452 56.287 -0.225 0.000 1.023 297 K CB 0.274 32.594 32.500 -0.299 0.000 0.840 297 K HN 0.295 nan 8.250 nan 0.000 0.519 298 S N 1.038 116.550 115.700 -0.313 0.000 2.549 298 S HA 0.011 4.481 4.470 -0.000 0.000 0.279 298 S C 0.973 175.514 174.600 -0.098 0.000 1.321 298 S CA -0.193 57.865 58.200 -0.237 0.000 1.054 298 S CB 0.719 63.872 63.200 -0.079 0.000 0.899 298 S HN 0.374 nan 8.310 nan 0.000 0.497 299 T N 3.019 117.539 114.554 -0.056 0.000 3.044 299 T HA 0.286 4.636 4.350 -0.000 0.000 0.260 299 T C 1.246 175.960 174.700 0.025 0.000 1.019 299 T CA -0.204 61.882 62.100 -0.023 0.000 0.921 299 T CB -0.173 68.682 68.868 -0.021 0.000 1.053 299 T HN 0.547 nan 8.240 nan 0.000 0.533 300 L N 0.370 121.637 121.223 0.075 0.000 2.567 300 L HA 0.384 4.724 4.340 -0.000 0.000 0.225 300 L C 2.058 179.065 176.870 0.227 0.000 1.119 300 L CA 0.195 55.131 54.840 0.160 0.000 0.871 300 L CB -0.277 41.927 42.059 0.241 0.000 1.036 300 L HN 0.280 nan 8.230 nan 0.000 0.459 301 I N 0.189 120.825 120.570 0.111 0.000 2.248 301 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 301 I C 1.595 177.803 176.117 0.153 0.000 1.107 301 I CA 1.348 62.677 61.300 0.049 0.000 1.373 301 I CB -0.210 37.599 38.000 -0.318 0.000 1.055 301 I HN 0.242 nan 8.210 nan 0.000 0.418 302 D N 0.660 121.127 120.400 0.112 0.000 2.363 302 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 302 D C 1.758 178.104 176.300 0.076 0.000 0.994 302 D CA 0.701 54.773 54.000 0.119 0.000 0.890 302 D CB -0.039 40.817 40.800 0.093 0.000 0.906 302 D HN 0.316 nan 8.370 nan 0.000 0.530 303 K N -0.422 120.017 120.400 0.065 0.000 2.487 303 K HA 0.012 4.331 4.320 -0.000 0.000 0.192 303 K C -0.190 176.232 176.600 -0.296 0.000 1.027 303 K CA 0.261 56.472 56.287 -0.126 0.000 1.054 303 K CB 0.393 32.762 32.500 -0.219 0.000 0.824 303 K HN 0.187 nan 8.250 nan 0.000 0.510 304 Y N 0.063 120.380 120.300 0.029 0.000 2.509 304 Y HA 0.153 4.703 4.550 -0.000 0.000 0.341 304 Y C -0.092 175.824 175.900 0.026 0.000 1.038 304 Y CA -1.837 56.277 58.100 0.025 0.000 1.089 304 Y CB 1.171 39.655 38.460 0.040 0.000 1.241 304 Y HN -0.138 nan 8.280 nan 0.000 0.468 305 D N 2.463 122.962 120.400 0.165 0.000 2.411 305 D HA 0.217 4.857 4.640 -0.000 0.000 0.225 305 D C -0.526 175.836 176.300 0.103 0.000 1.156 305 D CA 0.131 54.189 54.000 0.096 0.000 0.874 305 D CB 0.329 41.155 40.800 0.043 0.000 1.034 305 D HN 0.569 nan 8.370 nan 0.000 0.502 306 L N 3.162 124.454 121.223 0.116 0.000 3.062 306 L HA 0.114 4.454 4.340 -0.000 0.000 0.255 306 L C 1.648 178.569 176.870 0.086 0.000 1.274 306 L CA -0.210 54.696 54.840 0.110 0.000 1.047 306 L CB 0.066 42.235 42.059 0.183 0.000 1.402 306 L HN 0.316 nan 8.230 nan 0.000 0.550 307 S N -2.050 113.684 115.700 0.056 0.000 2.522 307 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 307 S C 1.299 175.917 174.600 0.030 0.000 0.986 307 S CA 0.250 58.476 58.200 0.043 0.000 0.929 307 S CB -0.141 63.073 63.200 0.023 0.000 0.769 307 S HN 0.498 nan 8.310 nan 0.000 0.529 308 N N 1.010 119.719 118.700 0.015 0.000 2.412 308 N HA 0.141 4.880 4.740 -0.000 0.000 0.184 308 N C -0.042 175.472 175.510 0.005 0.000 1.101 308 N CA 0.042 53.090 53.050 -0.003 0.000 0.881 308 N CB -0.054 38.416 38.487 -0.029 0.000 0.969 308 N HN 0.363 nan 8.380 nan 0.000 0.459 309 L N 1.477 122.712 121.223 0.019 0.000 2.418 309 L HA 0.018 4.357 4.340 -0.000 0.000 0.274 309 L C 1.093 177.998 176.870 0.059 0.000 1.135 309 L CA 0.420 55.265 54.840 0.008 0.000 0.870 309 L CB 0.526 42.583 42.059 -0.004 0.000 1.154 309 L HN 0.078 nan 8.230 nan 0.000 0.462 310 H N 3.100 122.135 119.070 -0.059 0.000 2.788 310 H HA 0.334 4.890 4.556 -0.000 0.000 0.262 310 H C -0.229 175.077 175.328 -0.037 0.000 0.968 310 H CA 0.575 56.599 56.048 -0.039 0.000 1.218 310 H CB 0.570 30.300 29.762 -0.053 0.000 1.443 310 H HN 0.709 nan 8.280 nan 0.000 0.478 311 E N 0.505 120.628 120.200 -0.128 0.000 2.372 311 E HA 0.326 4.676 4.350 -0.000 0.000 0.279 311 E C -1.656 174.873 176.600 -0.117 0.000 0.946 311 E CA -0.924 55.373 56.400 -0.171 0.000 0.769 311 E CB 1.970 31.587 29.700 -0.138 0.000 1.230 311 E HN 0.236 nan 8.360 nan 0.000 0.442 312 I N 1.893 122.406 120.570 -0.095 0.000 2.465 312 I HA 0.631 4.800 4.170 -0.000 0.000 0.291 312 I C -0.725 175.465 176.117 0.121 0.000 1.014 312 I CA -0.885 60.379 61.300 -0.059 0.000 1.093 312 I CB 1.900 39.782 38.000 -0.197 0.000 1.267 312 I HN 0.691 nan 8.210 nan 0.000 0.431 313 A N 3.446 126.402 122.820 0.228 0.000 2.356 313 A HA 0.583 4.902 4.320 -0.000 0.000 0.310 313 A C 0.336 178.223 177.584 0.504 0.000 1.075 313 A CA -0.449 51.781 52.037 0.321 0.000 0.746 313 A CB 1.381 20.582 19.000 0.335 0.000 1.221 313 A HN 0.772 nan 8.150 nan 0.000 0.443 314 S N 1.702 117.594 115.700 0.321 0.000 2.517 314 S HA 0.447 4.917 4.470 -0.000 0.000 0.214 314 S C 1.371 175.722 174.600 -0.414 0.000 0.991 314 S CA 1.006 59.306 58.200 0.168 0.000 0.906 314 S CB -0.416 62.669 63.200 -0.191 0.000 0.789 314 S HN 2.611 nan 8.310 nan 0.000 0.513 315 G N 1.728 110.296 108.800 -0.388 0.000 2.565 315 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.295 315 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.295 315 G C 0.968 175.574 174.900 -0.491 0.000 1.165 315 G CA 0.127 44.811 45.100 -0.694 0.000 0.977 315 G HN 1.155 nan 8.290 nan 0.000 0.546 316 G N 0.906 109.363 108.800 -0.571 0.000 2.484 316 G HA2 0.465 4.425 3.960 -0.000 0.000 0.218 316 G HA3 0.465 4.425 3.960 -0.000 0.000 0.218 316 G C 0.917 175.617 174.900 -0.335 0.000 1.130 316 G CA 1.783 46.664 45.100 -0.365 0.000 0.784 316 G HN 1.910 nan 8.290 nan 0.000 0.543 317 A N 1.239 123.870 122.820 -0.315 0.000 2.289 317 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 317 A C -2.504 174.991 177.584 -0.149 0.000 1.208 317 A CA -1.442 50.483 52.037 -0.186 0.000 0.845 317 A CB 1.014 19.940 19.000 -0.124 0.000 1.125 317 A HN 0.116 nan 8.150 nan 0.000 0.517 318 P HA 0.379 nan 4.420 nan 0.000 0.297 318 P C -0.636 176.619 177.300 -0.074 0.000 1.342 318 P CA -0.131 62.958 63.100 -0.018 0.000 0.801 318 P CB 0.744 32.518 31.700 0.124 0.000 0.920 319 L N 2.249 123.380 121.223 -0.154 0.000 2.395 319 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 319 L C 1.315 178.136 176.870 -0.082 0.000 1.133 319 L CA -0.530 54.198 54.840 -0.186 0.000 0.812 319 L CB 0.693 42.547 42.059 -0.342 0.000 1.125 319 L HN 0.440 nan 8.230 nan 0.000 0.452 320 S N 1.805 117.476 115.700 -0.048 0.000 2.560 320 S HA -0.017 4.453 4.470 -0.000 0.000 0.284 320 S C 0.967 175.564 174.600 -0.005 0.000 1.327 320 S CA -0.353 57.844 58.200 -0.005 0.000 1.055 320 S CB 0.901 64.109 63.200 0.013 0.000 0.868 320 S HN 0.770 nan 8.310 nan 0.000 0.506 321 K N 2.176 122.589 120.400 0.022 0.000 2.103 321 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 321 K C 2.405 179.024 176.600 0.031 0.000 1.048 321 K CA 1.876 58.182 56.287 0.032 0.000 0.930 321 K CB -0.810 31.727 32.500 0.060 0.000 0.716 321 K HN 0.894 nan 8.250 nan 0.000 0.444 322 E N 0.312 120.532 120.200 0.033 0.000 2.046 322 E HA -0.090 4.259 4.350 -0.000 0.000 0.190 322 E C 1.991 178.619 176.600 0.048 0.000 0.982 322 E CA 1.459 57.881 56.400 0.037 0.000 0.800 322 E CB -0.885 28.835 29.700 0.034 0.000 0.756 322 E HN 0.203 nan 8.360 nan 0.000 0.449 323 V N 1.119 121.062 119.914 0.049 0.000 2.343 323 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 323 V C 2.844 179.005 176.094 0.112 0.000 1.051 323 V CA 1.831 64.181 62.300 0.084 0.000 1.036 323 V CB -0.901 30.974 31.823 0.087 0.000 0.654 323 V HN 0.622 nan 8.190 nan 0.000 0.451 324 G N -0.617 108.211 108.800 0.046 0.000 2.418 324 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 324 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 324 G C 1.478 176.434 174.900 0.094 0.000 1.158 324 G CA 0.899 46.028 45.100 0.048 0.000 0.771 324 G HN 0.553 nan 8.290 nan 0.000 0.545 325 E N 0.370 120.610 120.200 0.067 0.000 2.077 325 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 325 E C 2.918 179.565 176.600 0.078 0.000 0.989 325 E CA 0.855 57.294 56.400 0.065 0.000 0.800 325 E CB -0.177 29.552 29.700 0.048 0.000 0.746 325 E HN 0.412 nan 8.360 nan 0.000 0.452 326 A N 0.630 123.501 122.820 0.085 0.000 1.930 326 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 326 A C 2.438 180.089 177.584 0.111 0.000 1.175 326 A CA 1.013 53.097 52.037 0.078 0.000 0.627 326 A CB -0.450 18.592 19.000 0.070 0.000 0.815 326 A HN 0.115 nan 8.150 nan 0.000 0.443 327 V N -0.166 119.863 119.914 0.192 0.000 2.307 327 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 327 V C 3.061 179.327 176.094 0.286 0.000 1.045 327 V CA 1.780 64.255 62.300 0.293 0.000 1.024 327 V CB -1.256 30.825 31.823 0.431 0.000 0.651 327 V HN 0.605 nan 8.190 nan 0.000 0.449 328 A N -0.162 122.780 122.820 0.203 0.000 1.873 328 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 328 A C 2.334 179.974 177.584 0.092 0.000 1.193 328 A CA 2.474 54.598 52.037 0.145 0.000 0.629 328 A CB -0.600 18.458 19.000 0.097 0.000 0.826 328 A HN 0.503 nan 8.150 nan 0.000 0.447 329 K N -0.875 119.557 120.400 0.053 0.000 2.001 329 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 329 K C 2.318 178.821 176.600 -0.162 0.000 1.050 329 K CA 1.596 57.876 56.287 -0.012 0.000 0.934 329 K CB -0.216 32.288 32.500 0.007 0.000 0.718 329 K HN 0.310 nan 8.250 nan 0.000 0.443 330 R N -0.391 120.021 120.500 -0.146 0.000 2.117 330 R HA -0.157 4.182 4.340 -0.000 0.000 0.243 330 R C 1.984 177.917 176.300 -0.611 0.000 1.143 330 R CA 1.380 57.275 56.100 -0.342 0.000 0.968 330 R CB -0.440 29.688 30.300 -0.287 0.000 0.863 330 R HN 0.276 nan 8.270 nan 0.000 0.444 331 F N -0.025 119.746 119.950 -0.299 0.000 2.693 331 F HA 0.152 4.678 4.527 -0.000 0.000 0.303 331 F C 0.241 175.945 175.800 -0.159 0.000 1.097 331 F CA -0.068 57.802 58.000 -0.217 0.000 1.330 331 F CB -0.028 38.910 39.000 -0.102 0.000 1.067 331 F HN 0.092 nan 8.300 nan 0.000 0.565 332 H N -0.140 119.016 119.070 0.143 0.000 2.770 332 H HA -0.148 4.408 4.556 -0.000 0.000 0.309 332 H C -0.316 175.064 175.328 0.087 0.000 1.206 332 H CA 0.364 56.467 56.048 0.091 0.000 1.147 332 H CB -2.049 27.754 29.762 0.068 0.000 1.422 332 H HN 0.259 nan 8.280 nan 0.000 0.420 333 L N 0.692 121.993 121.223 0.130 0.000 2.333 333 L HA 0.291 4.630 4.340 -0.000 0.000 0.269 333 L C -0.857 176.046 176.870 0.054 0.000 1.010 333 L CA -1.965 52.920 54.840 0.076 0.000 0.818 333 L CB 1.675 43.758 42.059 0.039 0.000 1.306 333 L HN -0.137 nan 8.230 nan 0.000 0.430 334 P HA 0.024 nan 4.420 nan 0.000 0.221 334 P C 0.397 177.707 177.300 0.016 0.000 1.150 334 P CA 0.696 63.809 63.100 0.021 0.000 0.800 334 P CB 0.545 32.249 31.700 0.008 0.000 0.787 335 G N -1.166 107.638 108.800 0.007 0.000 2.428 335 G HA2 0.455 4.415 3.960 -0.000 0.000 0.304 335 G HA3 0.455 4.415 3.960 -0.000 0.000 0.304 335 G C -1.861 173.049 174.900 0.016 0.000 1.303 335 G CA -0.555 44.554 45.100 0.015 0.000 0.825 335 G HN -0.141 nan 8.290 nan 0.000 0.484 336 I N 0.332 120.920 120.570 0.029 0.000 2.392 336 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 336 I C 0.430 176.559 176.117 0.020 0.000 0.985 336 I CA -0.902 60.430 61.300 0.054 0.000 1.221 336 I CB 1.589 39.636 38.000 0.078 0.000 1.366 336 I HN 0.562 nan 8.210 nan 0.000 0.467 337 R N 5.416 125.938 120.500 0.036 0.000 2.429 337 R HA 0.181 4.521 4.340 -0.000 0.000 0.302 337 R C -0.248 176.078 176.300 0.042 0.000 1.268 337 R CA -0.031 56.089 56.100 0.033 0.000 1.090 337 R CB -0.005 30.324 30.300 0.049 0.000 1.102 337 R HN 0.541 nan 8.270 nan 0.000 0.522 338 Q N 1.394 121.194 119.800 -0.001 0.000 2.212 338 Q HA 0.578 4.917 4.340 -0.000 0.000 0.238 338 Q C -0.092 175.894 176.000 -0.025 0.000 0.955 338 Q CA -0.727 55.054 55.803 -0.036 0.000 0.906 338 Q CB 1.941 30.638 28.738 -0.069 0.000 1.215 338 Q HN 0.731 nan 8.270 nan 0.000 0.478 339 G N 0.178 108.943 108.800 -0.058 0.000 2.690 339 G HA2 0.470 4.430 3.960 -0.000 0.000 0.293 339 G HA3 0.470 4.430 3.960 -0.000 0.000 0.293 339 G C -2.353 172.527 174.900 -0.034 0.000 1.399 339 G CA -0.403 44.666 45.100 -0.051 0.000 0.890 339 G HN 0.476 nan 8.290 nan 0.000 0.485 340 Y N 0.330 120.539 120.300 -0.150 0.000 2.361 340 Y HA 0.695 5.245 4.550 -0.001 0.000 0.337 340 Y C 0.112 175.916 175.900 -0.161 0.000 0.965 340 Y CA -0.123 57.890 58.100 -0.145 0.000 1.091 340 Y CB 2.004 40.384 38.460 -0.133 0.000 1.182 340 Y HN 0.969 nan 8.280 nan 0.000 0.450 341 G N 4.909 113.315 108.800 -0.657 0.000 2.608 341 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 341 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 341 G C -2.374 172.228 174.900 -0.497 0.000 1.425 341 G CA -1.008 43.805 45.100 -0.478 0.000 0.787 341 G HN 0.726 nan 8.290 nan 0.000 0.484 342 L N -0.727 120.329 121.223 -0.279 0.000 2.283 342 L HA 0.469 4.808 4.340 -0.000 0.000 0.259 342 L C 1.691 178.504 176.870 -0.095 0.000 1.027 342 L CA -0.931 53.811 54.840 -0.164 0.000 0.828 342 L CB 1.958 43.966 42.059 -0.085 0.000 1.380 342 L HN 0.614 nan 8.230 nan 0.000 0.425 343 T N -1.064 113.464 114.554 -0.043 0.000 2.759 343 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 343 T C 1.337 176.028 174.700 -0.015 0.000 1.042 343 T CA 1.750 63.837 62.100 -0.021 0.000 1.140 343 T CB -0.112 68.776 68.868 0.033 0.000 0.864 343 T HN 0.520 nan 8.240 nan 0.000 0.455 344 E N 0.842 121.035 120.200 -0.011 0.000 2.338 344 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 344 E C 2.086 178.652 176.600 -0.057 0.000 1.007 344 E CA 1.155 57.525 56.400 -0.052 0.000 0.849 344 E CB -0.173 29.496 29.700 -0.051 0.000 0.774 344 E HN 0.664 nan 8.360 nan 0.000 0.506 345 T N -4.189 110.328 114.554 -0.062 0.000 3.176 345 T HA 0.241 4.591 4.350 -0.000 0.000 0.263 345 T C 0.876 175.489 174.700 -0.146 0.000 1.021 345 T CA 0.322 62.386 62.100 -0.061 0.000 0.905 345 T CB 0.194 69.013 68.868 -0.082 0.000 1.057 345 T HN 0.006 nan 8.240 nan 0.000 0.558 346 T N 0.370 114.806 114.554 -0.197 0.000 13.275 346 T HA -0.257 4.093 4.350 -0.000 0.000 0.419 346 T C 0.460 174.930 174.700 -0.382 0.000 1.444 346 T CA 1.641 63.485 62.100 -0.425 0.000 2.363 346 T CB -1.748 66.750 68.868 -0.617 0.000 2.804 346 T HN 0.764 nan 8.240 nan 0.000 0.610 347 S N -0.391 115.145 115.700 -0.274 0.000 2.903 347 S HA 0.744 5.214 4.470 -0.000 0.000 0.314 347 S C -1.113 173.399 174.600 -0.146 0.000 1.177 347 S CA 0.077 58.205 58.200 -0.120 0.000 0.859 347 S CB 1.358 64.523 63.200 -0.058 0.000 1.265 347 S HN 1.198 nan 8.310 nan 0.000 0.584 348 A N 1.769 124.530 122.820 -0.098 0.000 2.492 348 A HA 0.366 4.686 4.320 -0.000 0.000 0.254 348 A C 1.036 178.481 177.584 -0.232 0.000 1.091 348 A CA -0.071 51.879 52.037 -0.145 0.000 0.768 348 A CB -0.492 18.457 19.000 -0.085 0.000 1.028 348 A HN 0.865 nan 8.150 nan 0.000 0.498 349 I N 0.795 121.175 120.570 -0.318 0.000 4.139 349 I HA 0.336 4.506 4.170 -0.000 0.000 0.335 349 I C -0.333 175.550 176.117 -0.390 0.000 1.327 349 I CA 0.445 61.411 61.300 -0.557 0.000 1.112 349 I CB -1.040 36.333 38.000 -1.045 0.000 1.058 349 I HN 0.401 nan 8.210 nan 0.000 0.396 350 L N 2.611 123.705 121.223 -0.215 0.000 2.333 350 L HA 0.633 4.973 4.340 -0.000 0.000 0.280 350 L C -0.734 176.099 176.870 -0.062 0.000 1.004 350 L CA -0.410 54.328 54.840 -0.171 0.000 0.820 350 L CB 2.424 44.359 42.059 -0.206 0.000 1.247 350 L HN -0.059 nan 8.230 nan 0.000 0.416 351 I N 1.136 121.714 120.570 0.013 0.000 2.656 351 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 351 I C -0.127 176.033 176.117 0.073 0.000 1.144 351 I CA -0.541 60.800 61.300 0.067 0.000 1.038 351 I CB 2.731 40.814 38.000 0.139 0.000 1.244 351 I HN 0.488 nan 8.210 nan 0.000 0.420 352 T N 6.483 121.053 114.554 0.027 0.000 2.793 352 T HA 0.135 4.485 4.350 -0.000 0.000 0.289 352 T C -2.415 172.243 174.700 -0.069 0.000 0.956 352 T CA -0.660 61.441 62.100 0.001 0.000 1.177 352 T CB -0.141 68.727 68.868 0.000 0.000 0.897 352 T HN 0.222 nan 8.240 nan 0.000 0.533 353 P HA 0.146 nan 4.420 nan 0.000 0.268 353 P C -0.005 177.188 177.300 -0.178 0.000 1.205 353 P CA -0.430 62.466 63.100 -0.339 0.000 0.771 353 P CB 0.446 31.936 31.700 -0.351 0.000 0.858 354 E N 2.408 122.497 120.200 -0.185 0.000 2.465 354 E HA 0.209 4.559 4.350 -0.000 0.000 0.260 354 E C 1.391 177.964 176.600 -0.044 0.000 0.980 354 E CA 1.534 57.894 56.400 -0.067 0.000 0.927 354 E CB -0.804 28.870 29.700 -0.043 0.000 0.934 354 E HN 0.707 nan 8.360 nan 0.000 0.459 355 G N 3.584 112.382 108.800 -0.003 0.000 2.212 355 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.266 355 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.266 355 G C 0.131 175.033 174.900 0.003 0.000 0.978 355 G CA 0.566 45.672 45.100 0.010 0.000 0.632 355 G HN 0.819 nan 8.290 nan 0.000 0.537 359 P HA 0.197 nan 4.420 nan 0.000 0.278 359 P C 0.245 177.647 177.300 0.171 0.000 1.238 359 P CA -0.244 62.882 63.100 0.043 0.000 0.794 359 P CB 0.921 32.647 31.700 0.044 0.000 0.955 360 G N 1.258 110.198 108.800 0.234 0.000 3.714 360 G HA2 0.458 4.418 3.960 -0.000 0.000 0.276 360 G HA3 0.458 4.418 3.960 -0.000 0.000 0.276 360 G C 0.310 175.203 174.900 -0.011 0.000 1.058 360 G CA -0.351 44.810 45.100 0.101 0.000 1.700 360 G HN 0.729 nan 8.290 nan 0.000 0.605 361 A N 0.906 123.530 122.820 -0.325 0.000 2.425 361 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 361 A C 1.350 178.729 177.584 -0.343 0.000 1.084 361 A CA -0.347 51.189 52.037 -0.836 0.000 0.781 361 A CB 1.337 19.853 19.000 -0.807 0.000 1.019 361 A HN 0.619 nan 8.150 nan 0.000 0.490 362 V N 2.082 121.826 119.914 -0.283 0.000 2.719 362 V HA 0.394 4.514 4.120 -0.000 0.000 0.252 362 V C 1.275 177.334 176.094 -0.058 0.000 1.065 362 V CA 2.398 64.629 62.300 -0.116 0.000 1.086 362 V CB -0.520 31.263 31.823 -0.066 0.000 0.700 362 V HN 1.781 nan 8.190 nan 0.000 0.467 363 G N -0.665 108.117 108.800 -0.031 0.000 2.302 363 G HA2 0.094 4.054 3.960 -0.000 0.000 0.264 363 G HA3 0.094 4.054 3.960 -0.000 0.000 0.264 363 G C -1.145 173.798 174.900 0.073 0.000 1.335 363 G CA -0.601 44.527 45.100 0.047 0.000 0.982 363 G HN 0.195 nan 8.290 nan 0.000 0.473 364 K N -0.606 119.836 120.400 0.070 0.000 2.350 364 K HA 0.671 4.991 4.320 -0.000 0.000 0.241 364 K C -0.187 176.438 176.600 0.042 0.000 0.994 364 K CA -0.875 55.472 56.287 0.100 0.000 0.839 364 K CB 2.724 35.271 32.500 0.079 0.000 1.244 364 K HN 0.401 nan 8.250 nan 0.000 0.443 365 V N 2.505 122.398 119.914 -0.035 0.000 2.599 365 V HA -0.033 4.087 4.120 -0.000 0.000 0.300 365 V C 0.628 176.539 176.094 -0.304 0.000 1.034 365 V CA -0.370 61.824 62.300 -0.176 0.000 1.115 365 V CB 0.367 32.125 31.823 -0.107 0.000 0.934 365 V HN 0.558 nan 8.190 nan 0.000 0.485 366 V N 3.927 123.567 119.914 -0.457 0.000 3.051 366 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 366 V C -2.182 173.584 176.094 -0.548 0.000 1.083 366 V CA -2.279 59.503 62.300 -0.863 0.000 1.104 366 V CB 0.019 31.267 31.823 -0.959 0.000 1.027 366 V HN 0.721 nan 8.190 nan 0.000 0.483 367 P HA 0.065 nan 4.420 nan 0.000 0.264 367 P C -0.152 177.155 177.300 0.012 0.000 1.173 367 P CA 0.780 63.657 63.100 -0.371 0.000 0.761 367 P CB -0.212 31.281 31.700 -0.345 0.000 0.794 368 F N -2.240 117.738 119.950 0.047 0.000 2.705 368 F HA -0.243 4.284 4.527 -0.000 0.000 0.413 368 F C 0.537 176.285 175.800 -0.087 0.000 0.588 368 F CA 0.856 58.856 58.000 -0.001 0.000 1.187 368 F CB -2.339 36.670 39.000 0.015 0.000 1.737 368 F HN 0.187 nan 8.300 nan 0.000 0.285 369 F N 0.331 120.284 119.950 0.006 0.000 2.509 369 F HA 0.631 5.158 4.527 -0.001 0.000 0.334 369 F C 0.434 176.184 175.800 -0.084 0.000 1.060 369 F CA -0.851 57.117 58.000 -0.053 0.000 0.997 369 F CB 1.260 40.215 39.000 -0.075 0.000 1.271 369 F HN -0.194 nan 8.300 nan 0.000 0.488 370 E N 0.606 120.862 120.200 0.094 0.000 2.317 370 E HA 0.767 5.117 4.350 -0.000 0.000 0.270 370 E C -1.482 175.293 176.600 0.291 0.000 0.885 370 E CA -1.197 55.277 56.400 0.125 0.000 0.760 370 E CB 2.363 32.098 29.700 0.058 0.000 1.227 370 E HN 0.588 nan 8.360 nan 0.000 0.434 371 A N 2.224 125.207 122.820 0.272 0.000 2.498 371 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 371 A C -1.150 176.572 177.584 0.231 0.000 1.075 371 A CA -0.797 51.400 52.037 0.267 0.000 0.714 371 A CB 1.488 20.414 19.000 -0.123 0.000 1.299 371 A HN 0.648 nan 8.150 nan 0.000 0.407 372 K N -0.621 119.853 120.400 0.124 0.000 2.499 372 K HA 0.833 5.153 4.320 -0.000 0.000 0.277 372 K C -1.158 175.534 176.600 0.153 0.000 1.025 372 K CA -0.720 55.609 56.287 0.071 0.000 0.900 372 K CB 1.864 34.203 32.500 -0.269 0.000 1.494 372 K HN 1.307 nan 8.250 nan 0.000 0.442 373 V N -1.366 118.681 119.914 0.222 0.000 2.656 373 V HA 0.786 4.906 4.120 -0.000 0.000 0.307 373 V C -0.395 175.723 176.094 0.039 0.000 1.051 373 V CA -0.672 61.712 62.300 0.141 0.000 0.893 373 V CB 1.231 33.182 31.823 0.214 0.000 0.999 373 V HN 0.751 nan 8.190 nan 0.000 0.426 374 V N 0.245 120.153 119.914 -0.011 0.000 2.864 374 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 374 V C 0.014 176.111 176.094 0.005 0.000 1.073 374 V CA -0.569 61.715 62.300 -0.027 0.000 0.956 374 V CB 1.779 33.562 31.823 -0.066 0.000 1.023 374 V HN 1.086 nan 8.190 nan 0.000 0.435 375 D N 1.507 121.908 120.400 0.002 0.000 2.488 375 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 375 D C 1.020 177.335 176.300 0.025 0.000 1.138 375 D CA 0.311 54.316 54.000 0.008 0.000 0.873 375 D CB 1.281 42.083 40.800 0.003 0.000 1.183 375 D HN 0.670 nan 8.370 nan 0.000 0.458 376 L N 3.056 124.294 121.223 0.026 0.000 2.156 376 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 376 L C 1.884 178.774 176.870 0.034 0.000 1.095 376 L CA 0.642 55.505 54.840 0.038 0.000 0.770 376 L CB -0.169 41.910 42.059 0.033 0.000 0.914 376 L HN 0.430 nan 8.230 nan 0.000 0.439 377 D N -0.716 119.697 120.400 0.023 0.000 2.120 377 D HA -0.111 4.528 4.640 -0.000 0.000 0.202 377 D C 2.103 178.415 176.300 0.021 0.000 0.972 377 D CA 2.091 56.102 54.000 0.019 0.000 0.837 377 D CB 0.030 40.837 40.800 0.012 0.000 0.989 377 D HN 0.379 nan 8.370 nan 0.000 0.469 378 T N -3.854 110.713 114.554 0.020 0.000 2.990 378 T HA 0.376 4.726 4.350 -0.000 0.000 0.249 378 T C 1.710 176.426 174.700 0.027 0.000 1.039 378 T CA 0.869 62.981 62.100 0.019 0.000 1.036 378 T CB 1.065 69.940 68.868 0.012 0.000 0.994 378 T HN 0.213 nan 8.240 nan 0.000 0.489 379 G N 1.212 110.032 108.800 0.033 0.000 2.175 379 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.244 379 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.244 379 G C 0.310 175.210 174.900 0.001 0.000 0.982 379 G CA 0.406 45.530 45.100 0.041 0.000 0.641 379 G HN 1.065 nan 8.290 nan 0.000 0.527 380 K N 1.009 121.408 120.400 -0.002 0.000 2.401 380 K HA 0.632 4.952 4.320 -0.000 0.000 0.278 380 K C 0.789 177.373 176.600 -0.026 0.000 1.018 380 K CA 0.769 57.049 56.287 -0.012 0.000 0.981 380 K CB -0.035 32.463 32.500 -0.002 0.000 0.933 380 K HN 0.722 nan 8.250 nan 0.000 0.477 381 T N 2.529 117.060 114.554 -0.038 0.000 2.946 381 T HA 0.283 4.632 4.350 -0.000 0.000 0.311 381 T C 0.464 175.177 174.700 0.022 0.000 1.063 381 T CA 0.132 62.215 62.100 -0.028 0.000 1.139 381 T CB -0.108 68.742 68.868 -0.029 0.000 0.994 381 T HN 0.437 nan 8.240 nan 0.000 0.547 382 L N 1.363 122.621 121.223 0.058 0.000 2.313 382 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 382 L C 1.145 178.058 176.870 0.072 0.000 1.010 382 L CA -1.073 53.784 54.840 0.029 0.000 0.814 382 L CB 1.497 43.541 42.059 -0.024 0.000 1.304 382 L HN 0.751 nan 8.230 nan 0.000 0.441 383 G N -0.081 108.685 108.800 -0.057 0.000 2.531 383 G HA2 0.383 4.342 3.960 -0.000 0.000 0.281 383 G HA3 0.383 4.342 3.960 -0.000 0.000 0.281 383 G C -0.642 173.850 174.900 -0.680 0.000 1.382 383 G CA -0.511 44.508 45.100 -0.135 0.000 1.045 383 G HN 0.321 nan 8.290 nan 0.000 0.533 384 V N 0.965 120.356 119.914 -0.872 0.000 2.673 384 V HA 0.075 4.194 4.120 -0.000 0.000 0.303 384 V C 0.671 176.369 176.094 -0.662 0.000 1.046 384 V CA 0.380 62.004 62.300 -1.126 0.000 1.126 384 V CB 0.514 32.055 31.823 -0.469 0.000 0.934 384 V HN 0.857 nan 8.190 nan 0.000 0.487 385 N N 3.376 121.725 118.700 -0.584 0.000 2.708 385 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 385 N C -0.095 175.141 175.510 -0.456 0.000 1.123 385 N CA 1.294 54.093 53.050 -0.418 0.000 0.739 385 N CB -0.867 37.406 38.487 -0.357 0.000 1.113 385 N HN 0.880 nan 8.380 nan 0.000 0.561 386 Q N 0.098 119.648 119.800 -0.416 0.000 2.312 386 Q HA 0.429 4.769 4.340 -0.000 0.000 0.263 386 Q C -0.072 175.826 176.000 -0.171 0.000 0.995 386 Q CA -0.605 55.029 55.803 -0.282 0.000 0.853 386 Q CB 1.878 30.476 28.738 -0.234 0.000 1.300 386 Q HN 0.083 nan 8.270 nan 0.000 0.448 387 R N 0.893 121.324 120.500 -0.114 0.000 2.254 387 R HA 0.651 4.991 4.340 -0.000 0.000 0.318 387 R C -0.082 176.220 176.300 0.003 0.000 1.031 387 R CA -0.240 55.855 56.100 -0.009 0.000 0.905 387 R CB 1.135 31.428 30.300 -0.013 0.000 1.050 387 R HN 0.792 nan 8.270 nan 0.000 0.456 388 G N 1.074 109.900 108.800 0.043 0.000 2.682 388 G HA2 0.103 4.063 3.960 -0.000 0.000 0.303 388 G HA3 0.103 4.063 3.960 -0.000 0.000 0.303 388 G C -1.526 173.411 174.900 0.063 0.000 1.341 388 G CA -0.658 44.466 45.100 0.041 0.000 0.784 388 G HN 0.501 nan 8.290 nan 0.000 0.497 389 E N -0.147 120.085 120.200 0.054 0.000 2.316 389 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 389 E C -0.551 176.073 176.600 0.039 0.000 1.029 389 E CA -0.608 55.827 56.400 0.059 0.000 0.871 389 E CB 1.057 30.807 29.700 0.082 0.000 1.022 389 E HN 0.365 nan 8.360 nan 0.000 0.418 390 L N 5.749 126.999 121.223 0.046 0.000 2.410 390 L HA 0.174 4.514 4.340 -0.000 0.000 0.273 390 L C -1.249 175.621 176.870 -0.001 0.000 1.144 390 L CA 0.056 54.917 54.840 0.036 0.000 0.863 390 L CB 0.242 42.282 42.059 -0.032 0.000 1.140 390 L HN 0.583 nan 8.230 nan 0.000 0.463 391 C N 4.761 124.045 119.300 -0.026 0.000 2.561 391 C HA 0.853 5.313 4.460 -0.000 0.000 0.319 391 C C -0.206 174.955 174.990 0.285 0.000 1.198 391 C CA -0.851 58.166 59.018 -0.002 0.000 1.665 391 C CB 1.304 28.858 27.740 -0.310 0.000 2.258 391 C HN 0.800 nan 8.230 nan 0.000 0.493 392 V N 0.710 120.888 119.914 0.440 0.000 3.007 392 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 392 V C -0.911 175.367 176.094 0.305 0.000 1.120 392 V CA -0.750 61.825 62.300 0.459 0.000 0.980 392 V CB 1.937 33.939 31.823 0.297 0.000 1.033 392 V HN 1.004 nan 8.190 nan 0.000 0.429 393 R N 1.130 121.638 120.500 0.013 0.000 2.564 393 R HA 0.807 5.147 4.340 -0.000 0.000 0.284 393 R C -0.324 175.520 176.300 -0.759 0.000 1.031 393 R CA 0.435 56.239 56.100 -0.494 0.000 0.904 393 R CB 1.995 31.547 30.300 -1.247 0.000 1.199 393 R HN 1.828 nan 8.270 nan 0.000 0.443 394 G N 2.845 111.061 108.800 -0.974 0.000 2.320 394 G HA2 0.132 4.092 3.960 -0.000 0.000 0.297 394 G HA3 0.132 4.092 3.960 -0.000 0.000 0.297 394 G C -2.787 171.561 174.900 -0.921 0.000 1.344 394 G CA -0.807 43.413 45.100 -1.466 0.000 0.851 394 G HN 0.391 nan 8.290 nan 0.000 0.567 395 P HA 0.174 nan 4.420 nan 0.000 0.255 395 P C 0.911 178.117 177.300 -0.158 0.000 1.357 395 P CA 0.291 63.197 63.100 -0.324 0.000 0.839 395 P CB 0.089 31.601 31.700 -0.314 0.000 1.356 396 M N -1.171 118.457 119.600 0.047 0.000 2.333 396 M HA 0.146 4.626 4.480 -0.000 0.000 0.257 396 M C 0.345 176.685 176.300 0.066 0.000 1.078 396 M CA -0.281 55.071 55.300 0.086 0.000 1.005 396 M CB 0.362 33.064 32.600 0.170 0.000 1.444 396 M HN -0.189 nan 8.290 nan 0.000 0.496 397 I N 2.678 123.293 120.570 0.075 0.000 2.710 397 I HA -0.015 4.155 4.170 -0.000 0.000 0.286 397 I C 0.803 176.886 176.117 -0.056 0.000 1.181 397 I CA 0.044 61.354 61.300 0.017 0.000 1.430 397 I CB -0.036 37.954 38.000 -0.017 0.000 1.367 397 I HN 0.389 nan 8.210 nan 0.000 0.577 398 M N 4.413 123.968 119.600 -0.075 0.000 2.252 398 M HA 0.072 4.551 4.480 -0.000 0.000 0.321 398 M C 1.236 177.483 176.300 -0.089 0.000 1.070 398 M CA 0.229 55.474 55.300 -0.092 0.000 1.143 398 M CB 0.007 32.527 32.600 -0.133 0.000 1.498 398 M HN 0.608 nan 8.290 nan 0.000 0.445 399 S N 0.637 116.297 115.700 -0.066 0.000 2.453 399 S HA 0.412 4.882 4.470 -0.000 0.000 0.231 399 S C 0.835 175.400 174.600 -0.058 0.000 1.005 399 S CA 0.181 58.349 58.200 -0.053 0.000 0.949 399 S CB -0.610 62.573 63.200 -0.029 0.000 0.774 399 S HN 1.365 nan 8.310 nan 0.000 0.510 400 G N -0.708 108.043 108.800 -0.081 0.000 2.339 400 G HA2 0.354 4.314 3.960 -0.000 0.000 0.302 400 G HA3 0.354 4.314 3.960 -0.000 0.000 0.302 400 G C -1.682 173.180 174.900 -0.063 0.000 1.425 400 G CA -1.145 43.898 45.100 -0.095 0.000 0.899 400 G HN 0.102 nan 8.290 nan 0.000 0.619 401 Y N -0.061 120.257 120.300 0.030 0.000 2.425 401 Y HA 0.386 4.937 4.550 0.001 0.000 0.331 401 Y C 1.391 177.308 175.900 0.028 0.000 1.157 401 Y CA -0.320 57.800 58.100 0.033 0.000 1.372 401 Y CB 1.193 39.673 38.460 0.034 0.000 1.253 401 Y HN 0.327 nan 8.280 nan 0.000 0.536 402 V N 4.411 124.442 119.914 0.196 0.000 2.540 402 V HA -0.093 4.026 4.120 -0.000 0.000 0.297 402 V C 0.479 176.627 176.094 0.090 0.000 1.024 402 V CA -0.078 62.289 62.300 0.111 0.000 1.105 402 V CB -0.471 31.403 31.823 0.086 0.000 0.938 402 V HN 0.993 nan 8.190 nan 0.000 0.482 403 N N 2.897 121.637 118.700 0.067 0.000 2.710 403 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 403 N C 0.088 175.630 175.510 0.052 0.000 1.059 403 N CA 0.719 53.798 53.050 0.048 0.000 0.720 403 N CB -0.636 37.870 38.487 0.032 0.000 0.983 403 N HN 0.745 nan 8.380 nan 0.000 0.544 404 N N -0.690 118.059 118.700 0.081 0.000 2.697 404 N HA 0.164 4.903 4.740 -0.000 0.000 0.253 404 N C -2.154 173.424 175.510 0.114 0.000 1.604 404 N CA -1.544 51.554 53.050 0.079 0.000 0.772 404 N CB 0.883 39.406 38.487 0.060 0.000 1.267 404 N HN -0.061 nan 8.380 nan 0.000 0.510 405 P HA -0.085 nan 4.420 nan 0.000 0.220 405 P C 0.775 178.124 177.300 0.081 0.000 1.148 405 P CA 1.104 64.250 63.100 0.076 0.000 0.803 405 P CB 0.736 32.464 31.700 0.047 0.000 0.782 406 E N 0.270 120.511 120.200 0.068 0.000 2.047 406 E HA -0.091 4.258 4.350 -0.000 0.000 0.191 406 E C 2.235 178.886 176.600 0.086 0.000 0.987 406 E CA 1.183 57.619 56.400 0.060 0.000 0.799 406 E CB -0.544 29.178 29.700 0.037 0.000 0.752 406 E HN 0.174 nan 8.360 nan 0.000 0.449 407 A N 1.057 123.940 122.820 0.105 0.000 1.972 407 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 407 A C 2.321 180.104 177.584 0.332 0.000 1.169 407 A CA 1.678 53.809 52.037 0.156 0.000 0.635 407 A CB -0.717 18.284 19.000 0.002 0.000 0.810 407 A HN 0.163 nan 8.150 nan 0.000 0.446 408 T N 0.854 115.599 114.554 0.319 0.000 2.737 408 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 408 T C 1.740 176.502 174.700 0.102 0.000 1.038 408 T CA 1.448 63.658 62.100 0.183 0.000 1.144 408 T CB -0.360 68.565 68.868 0.095 0.000 0.866 408 T HN 0.504 nan 8.240 nan 0.000 0.434 409 N N 1.467 120.219 118.700 0.087 0.000 2.396 409 N HA 0.074 4.814 4.740 -0.000 0.000 0.180 409 N C 1.886 177.427 175.510 0.052 0.000 1.028 409 N CA 0.842 53.926 53.050 0.058 0.000 0.893 409 N CB -0.319 38.194 38.487 0.044 0.000 0.967 409 N HN 0.410 nan 8.380 nan 0.000 0.440 410 A N 0.017 122.879 122.820 0.071 0.000 2.168 410 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 410 A C 2.038 179.658 177.584 0.060 0.000 1.152 410 A CA 0.679 52.747 52.037 0.053 0.000 0.716 410 A CB -0.084 18.955 19.000 0.064 0.000 0.794 410 A HN 0.210 nan 8.150 nan 0.000 0.465 411 L N -1.593 119.692 121.223 0.103 0.000 2.547 411 L HA 0.494 4.834 4.340 -0.000 0.000 0.218 411 L C 0.173 177.142 176.870 0.165 0.000 1.048 411 L CA 0.809 55.733 54.840 0.139 0.000 0.859 411 L CB 0.353 42.512 42.059 0.166 0.000 1.128 411 L HN 0.204 nan 8.230 nan 0.000 0.483 412 I N 1.388 122.032 120.570 0.123 0.000 2.354 412 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 412 I C -0.623 175.575 176.117 0.136 0.000 1.007 412 I CA -0.968 60.422 61.300 0.149 0.000 1.167 412 I CB 1.115 39.151 38.000 0.061 0.000 1.320 412 I HN 0.196 nan 8.210 nan 0.000 0.458 413 D N 5.265 125.797 120.400 0.219 0.000 2.414 413 D HA 0.212 4.851 4.640 -0.000 0.000 0.259 413 D C 1.258 177.638 176.300 0.133 0.000 1.269 413 D CA -0.324 53.773 54.000 0.162 0.000 1.028 413 D CB 0.645 41.588 40.800 0.238 0.000 1.093 413 D HN 0.360 nan 8.370 nan 0.000 0.545 414 K N -0.594 119.874 120.400 0.113 0.000 2.283 414 K HA -0.056 4.263 4.320 -0.000 0.000 0.202 414 K C 1.103 177.750 176.600 0.079 0.000 1.048 414 K CA 1.506 57.839 56.287 0.078 0.000 0.948 414 K CB -0.795 31.744 32.500 0.065 0.000 0.742 414 K HN 0.565 nan 8.250 nan 0.000 0.458 415 D N -0.683 119.799 120.400 0.137 0.000 2.342 415 D HA 0.178 4.817 4.640 -0.000 0.000 0.221 415 D C 0.929 177.204 176.300 -0.043 0.000 1.101 415 D CA 0.650 54.708 54.000 0.096 0.000 0.837 415 D CB 0.321 41.266 40.800 0.241 0.000 0.938 415 D HN 0.531 nan 8.370 nan 0.000 0.508 416 G N 0.964 109.758 108.800 -0.011 0.000 2.148 416 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 416 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 416 G C -0.220 174.598 174.900 -0.138 0.000 0.981 416 G CA -0.363 44.674 45.100 -0.104 0.000 0.670 416 G HN 0.247 nan 8.290 nan 0.000 0.528 417 W N -0.124 121.209 121.300 0.054 0.000 2.311 417 W HA 0.638 5.297 4.660 -0.001 0.000 0.310 417 W C 0.782 177.369 176.519 0.112 0.000 1.274 417 W CA -0.787 56.586 57.345 0.045 0.000 1.215 417 W CB 0.744 30.206 29.460 0.004 0.000 1.227 417 W HN 0.232 nan 8.180 nan 0.000 0.523 418 L N 5.184 126.591 121.223 0.307 0.000 2.276 418 L HA 0.308 4.648 4.340 -0.000 0.000 0.286 418 L C -0.004 177.008 176.870 0.237 0.000 1.061 418 L CA -0.403 54.597 54.840 0.266 0.000 0.807 418 L CB 0.276 42.440 42.059 0.176 0.000 1.177 418 L HN 0.372 nan 8.230 nan 0.000 0.429 419 H N 3.922 123.097 119.070 0.174 0.000 2.640 419 H HA 0.103 4.660 4.556 0.001 0.000 0.297 419 H C 0.752 176.166 175.328 0.143 0.000 1.073 419 H CA 0.122 56.259 56.048 0.148 0.000 1.305 419 H CB 1.482 31.315 29.762 0.119 0.000 1.404 419 H HN 0.826 nan 8.280 nan 0.000 0.459 420 S N 2.059 117.878 115.700 0.199 0.000 2.496 420 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 420 S C 1.845 176.567 174.600 0.202 0.000 0.996 420 S CA 0.459 58.788 58.200 0.214 0.000 0.927 420 S CB 0.286 63.635 63.200 0.248 0.000 0.774 420 S HN 0.910 nan 8.310 nan 0.000 0.524 421 G N 0.884 109.792 108.800 0.181 0.000 2.234 421 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 421 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 421 G C -0.281 174.700 174.900 0.135 0.000 0.987 421 G CA 0.362 45.554 45.100 0.153 0.000 0.625 421 G HN 0.573 nan 8.290 nan 0.000 0.532 422 D N 0.141 120.626 120.400 0.143 0.000 2.253 422 D HA 0.582 5.222 4.640 -0.000 0.000 0.249 422 D C 0.651 176.994 176.300 0.071 0.000 1.049 422 D CA -0.257 53.809 54.000 0.111 0.000 0.929 422 D CB 1.355 42.230 40.800 0.125 0.000 1.176 422 D HN 0.254 nan 8.370 nan 0.000 0.437 423 I N 1.188 121.799 120.570 0.069 0.000 2.365 423 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 423 I C 0.354 176.520 176.117 0.081 0.000 1.004 423 I CA -0.113 61.232 61.300 0.074 0.000 1.311 423 I CB 1.297 39.342 38.000 0.075 0.000 1.401 423 I HN 0.309 nan 8.210 nan 0.000 0.491 424 A N 5.863 128.751 122.820 0.113 0.000 2.593 424 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 424 A C -1.666 176.051 177.584 0.223 0.000 1.126 424 A CA -0.499 51.626 52.037 0.146 0.000 0.695 424 A CB 1.661 20.755 19.000 0.157 0.000 1.290 424 A HN 0.693 nan 8.150 nan 0.000 0.414 425 Y N -1.696 118.663 120.300 0.099 0.000 2.597 425 Y HA 0.821 5.371 4.550 -0.001 0.000 0.340 425 Y C -0.986 174.871 175.900 -0.072 0.000 1.097 425 Y CA -1.618 56.436 58.100 -0.077 0.000 1.037 425 Y CB 1.030 39.383 38.460 -0.179 0.000 1.305 425 Y HN 0.923 nan 8.280 nan 0.000 0.463 426 W N 2.018 123.187 121.300 -0.219 0.000 2.719 426 W HA 0.653 5.313 4.660 -0.001 0.000 0.352 426 W C -1.484 175.020 176.519 -0.026 0.000 1.085 426 W CA -0.815 56.245 57.345 -0.475 0.000 1.187 426 W CB 1.531 30.333 29.460 -1.097 0.000 1.417 426 W HN 0.784 nan 8.180 nan 0.000 0.557 427 D N -0.256 120.340 120.400 0.327 0.000 2.616 427 D HA 0.204 4.844 4.640 -0.000 0.000 0.260 427 D C 0.416 176.916 176.300 0.334 0.000 1.158 427 D CA -0.505 53.666 54.000 0.284 0.000 1.085 427 D CB 0.759 41.768 40.800 0.349 0.000 1.222 427 D HN 0.298 nan 8.370 nan 0.000 0.626 428 E N -0.832 119.504 120.200 0.227 0.000 2.204 428 E HA -0.049 4.300 4.350 -0.000 0.000 0.194 428 E C 0.553 177.276 176.600 0.204 0.000 0.989 428 E CA 1.059 57.580 56.400 0.202 0.000 0.824 428 E CB -0.023 29.752 29.700 0.125 0.000 0.756 428 E HN 0.367 nan 8.360 nan 0.000 0.477 429 D N -0.019 120.522 120.400 0.236 0.000 2.339 429 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 429 D C -0.152 176.221 176.300 0.123 0.000 1.050 429 D CA 0.213 54.339 54.000 0.210 0.000 0.856 429 D CB 0.308 41.308 40.800 0.333 0.000 0.922 429 D HN 0.181 nan 8.370 nan 0.000 0.518 430 E N -0.553 119.745 120.200 0.163 0.000 3.547 430 E HA -0.195 4.155 4.350 -0.000 0.000 0.309 430 E C -0.447 176.173 176.600 0.033 0.000 0.855 430 E CA 0.292 56.736 56.400 0.074 0.000 1.122 430 E CB -1.981 27.715 29.700 -0.006 0.000 1.569 430 E HN 0.520 nan 8.360 nan 0.000 0.429 431 H N -0.552 118.588 119.070 0.117 0.000 2.683 431 H HA 0.313 4.869 4.556 -0.000 0.000 0.339 431 H C 0.074 175.365 175.328 -0.061 0.000 1.081 431 H CA 0.295 56.361 56.048 0.031 0.000 1.432 431 H CB 0.373 30.093 29.762 -0.070 0.000 1.462 431 H HN -0.049 nan 8.280 nan 0.000 0.557 432 F N 2.440 122.326 119.950 -0.107 0.000 2.397 432 F HA 0.361 4.887 4.527 -0.000 0.000 0.331 432 F C -0.518 174.959 175.800 -0.538 0.000 1.090 432 F CA -0.417 57.495 58.000 -0.145 0.000 1.065 432 F CB 0.727 39.665 39.000 -0.104 0.000 1.184 432 F HN 0.375 nan 8.300 nan 0.000 0.499 433 F N 3.555 123.348 119.950 -0.262 0.000 2.529 433 F HA 0.464 4.991 4.527 -0.001 0.000 0.320 433 F C -0.572 175.092 175.800 -0.227 0.000 1.118 433 F CA -1.063 56.727 58.000 -0.349 0.000 0.915 433 F CB 1.291 39.828 39.000 -0.773 0.000 1.161 433 F HN 0.021 nan 8.300 nan 0.000 0.445 434 I N 4.366 124.953 120.570 0.028 0.000 2.315 434 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 434 I C 0.242 176.411 176.117 0.088 0.000 1.006 434 I CA -0.495 60.820 61.300 0.025 0.000 1.265 434 I CB 0.873 38.870 38.000 -0.006 0.000 1.387 434 I HN 0.276 nan 8.210 nan 0.000 0.475 435 V N 0.000 119.979 119.914 0.108 0.000 2.409 435 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 435 V CA 0.000 62.374 62.300 0.123 0.000 1.235 435 V CB 0.000 31.914 31.823 0.151 0.000 1.184 435 V HN 0.000 nan 8.190 nan 0.000 0.556