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 1t0k_1_A DATA FIRST_RESID 5 DATA SEQUENCE GKLVIWINGD KGYNGLAEVG KKFEKDTGIK VTVEHPDKLE EKFPQVAATG DATA SEQUENCE DGPDIIFWAH DRFGGYAQSG LLAEITPDKA FQDKLYPFTW DAVRYNGKLI DATA SEQUENCE AYPIAVEALS LIYNKDLLPN PPKTWEEIPA LDKELKAKGK SALMFNLQEP DATA SEQUENCE YFTWPLIAAD GGYAFKYENG KYDIKDVGVD NAGAKAGLTF LVDLIKNKHM DATA SEQUENCE NADTDYSIAE AAFNKGETAM TINGPWAWSN IDTSKVNYGV TVLPTFKGQP DATA SEQUENCE SKPFVGVLSA GINAASPNKE LAKEFLENYL LTDEGLEAVN KDKPLGAVAL DATA SEQUENCE KSYEEELAKD PRIAATMENA QKGEIMPNIP QMSAFWYAVR TAVINAASGR DATA SEQUENCE QTVDEALKDA QTNSS 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 174.902 174.900 0.004 0.000 0.946 5 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 6 K N -0.538 119.856 120.400 -0.010 0.000 2.372 6 K HA 0.923 5.244 4.320 0.001 0.000 0.251 6 K C -1.161 175.403 176.600 -0.060 0.000 1.055 6 K CA -1.190 55.084 56.287 -0.021 0.000 0.879 6 K CB 2.064 34.549 32.500 -0.024 0.000 1.384 6 K HN 0.027 nan 8.250 nan 0.000 0.465 7 L N 1.485 122.640 121.223 -0.114 0.000 2.404 7 L HA 0.414 4.754 4.340 0.001 0.000 0.272 7 L C -1.349 175.416 176.870 -0.176 0.000 0.980 7 L CA -1.132 53.594 54.840 -0.190 0.000 0.836 7 L CB 2.181 44.016 42.059 -0.373 0.000 1.238 7 L HN 0.530 nan 8.230 nan 0.000 0.408 8 V N 6.166 126.000 119.914 -0.134 0.000 2.318 8 V HA 0.505 4.625 4.120 0.001 0.000 0.271 8 V C -0.116 175.922 176.094 -0.093 0.000 1.030 8 V CA -0.135 62.107 62.300 -0.096 0.000 0.844 8 V CB 1.046 32.810 31.823 -0.099 0.000 1.015 8 V HN 0.551 nan 8.190 nan 0.000 0.460 9 I N 7.309 127.886 120.570 0.012 0.000 2.336 9 I HA 0.389 4.560 4.170 0.001 0.000 0.292 9 I C -0.824 175.511 176.117 0.363 0.000 0.991 9 I CA -0.332 61.057 61.300 0.147 0.000 1.227 9 I CB 1.326 39.438 38.000 0.187 0.000 1.366 9 I HN 0.547 nan 8.210 nan 0.000 0.466 10 W N 7.901 129.282 121.300 0.136 0.000 2.329 10 W HA 0.580 5.240 4.660 0.001 0.000 0.312 10 W C -0.331 176.311 176.519 0.205 0.000 1.054 10 W CA -0.967 56.449 57.345 0.119 0.000 1.245 10 W CB 1.116 30.608 29.460 0.054 0.000 1.255 10 W HN 0.221 nan 8.180 nan 0.000 0.436 11 I N 3.649 124.413 120.570 0.323 0.000 2.785 11 I HA 0.348 4.519 4.170 0.001 0.000 0.302 11 I C 0.109 176.283 176.117 0.096 0.000 1.069 11 I CA -0.848 60.574 61.300 0.202 0.000 1.045 11 I CB 1.499 39.483 38.000 -0.027 0.000 1.236 11 I HN 0.194 nan 8.210 nan 0.000 0.429 12 N N 3.550 122.286 118.700 0.060 0.000 2.479 12 N HA 0.147 4.888 4.740 0.001 0.000 0.257 12 N C 1.056 176.459 175.510 -0.178 0.000 1.232 12 N CA 1.023 54.047 53.050 -0.044 0.000 0.920 12 N CB 1.520 39.893 38.487 -0.190 0.000 1.105 12 N HN 0.764 nan 8.380 nan 0.000 0.444 13 G N 0.935 109.619 108.800 -0.193 0.000 2.479 13 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 13 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 13 G C 0.193 174.944 174.900 -0.247 0.000 1.115 13 G CA 1.060 46.003 45.100 -0.262 0.000 0.757 13 G HN 0.816 nan 8.290 nan 0.000 0.560 14 D N -0.444 119.796 120.400 -0.265 0.000 3.179 14 D HA 0.309 4.950 4.640 0.001 0.000 0.267 14 D C 0.363 176.546 176.300 -0.194 0.000 1.348 14 D CA -0.375 53.483 54.000 -0.236 0.000 0.897 14 D CB 0.315 40.841 40.800 -0.456 0.000 1.062 14 D HN -0.036 nan 8.370 nan 0.000 0.494 15 K N -0.976 119.385 120.400 -0.064 0.000 2.430 15 K HA 0.599 4.919 4.320 0.001 0.000 0.268 15 K C 0.344 177.003 176.600 0.098 0.000 1.043 15 K CA -1.041 55.239 56.287 -0.012 0.000 0.899 15 K CB 1.308 33.751 32.500 -0.096 0.000 1.472 15 K HN 0.048 nan 8.250 nan 0.000 0.451 16 G N 1.809 110.636 108.800 0.046 0.000 3.102 16 G HA2 0.111 4.072 3.960 0.001 0.000 0.264 16 G HA3 0.111 4.072 3.960 0.001 0.000 0.264 16 G C 0.725 175.621 174.900 -0.007 0.000 0.788 16 G CA -0.021 45.090 45.100 0.019 0.000 2.029 16 G HN 0.603 nan 8.290 nan 0.000 0.608 17 Y N -0.725 119.496 120.300 -0.133 0.000 2.395 17 Y HA 0.027 4.577 4.550 0.001 0.000 0.293 17 Y C 2.157 177.999 175.900 -0.098 0.000 1.123 17 Y CA 0.624 58.637 58.100 -0.145 0.000 1.227 17 Y CB -0.122 38.214 38.460 -0.205 0.000 1.012 17 Y HN 0.287 nan 8.280 nan 0.000 0.552 18 N N 1.131 119.489 118.700 -0.569 0.000 2.171 18 N HA -0.080 4.661 4.740 0.001 0.000 0.184 18 N C 2.033 177.447 175.510 -0.160 0.000 1.021 18 N CA 1.339 54.158 53.050 -0.385 0.000 0.854 18 N CB -0.477 37.764 38.487 -0.411 0.000 0.994 18 N HN 0.610 nan 8.380 nan 0.000 0.426 19 G N 0.897 109.624 108.800 -0.122 0.000 2.484 19 G HA2 -0.145 3.815 3.960 0.001 0.000 0.218 19 G HA3 -0.145 3.815 3.960 0.001 0.000 0.218 19 G C 1.537 176.426 174.900 -0.019 0.000 1.130 19 G CA 0.182 45.253 45.100 -0.049 0.000 0.784 19 G HN 0.204 nan 8.290 nan 0.000 0.543 20 L N 1.064 122.272 121.223 -0.026 0.000 2.131 20 L HA 0.372 4.713 4.340 0.001 0.000 0.206 20 L C 2.911 179.833 176.870 0.087 0.000 1.087 20 L CA 1.711 56.561 54.840 0.017 0.000 0.767 20 L CB -0.614 41.414 42.059 -0.053 0.000 0.917 20 L HN 0.175 nan 8.230 nan 0.000 0.441 21 A N -0.880 121.965 122.820 0.042 0.000 1.933 21 A HA -0.234 4.086 4.320 0.001 0.000 0.218 21 A C 2.284 179.910 177.584 0.071 0.000 1.175 21 A CA 1.696 53.766 52.037 0.055 0.000 0.628 21 A CB -0.651 18.357 19.000 0.013 0.000 0.814 21 A HN 0.559 nan 8.150 nan 0.000 0.444 22 E N -0.359 119.867 120.200 0.044 0.000 2.118 22 E HA -0.141 4.210 4.350 0.001 0.000 0.195 22 E C 1.827 178.489 176.600 0.103 0.000 0.992 22 E CA 1.332 57.765 56.400 0.054 0.000 0.804 22 E CB -0.100 29.614 29.700 0.023 0.000 0.741 22 E HN 0.391 nan 8.360 nan 0.000 0.458 23 V N 0.026 120.017 119.914 0.129 0.000 2.515 23 V HA -0.148 3.973 4.120 0.001 0.000 0.250 23 V C 2.248 178.552 176.094 0.350 0.000 1.058 23 V CA 1.676 64.091 62.300 0.192 0.000 1.064 23 V CB -0.487 31.404 31.823 0.113 0.000 0.675 23 V HN 0.408 nan 8.190 nan 0.000 0.461 24 G N -0.512 108.486 108.800 0.329 0.000 2.422 24 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 24 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 24 G C 1.669 176.713 174.900 0.241 0.000 1.140 24 G CA 0.607 45.879 45.100 0.286 0.000 0.775 24 G HN 0.437 nan 8.290 nan 0.000 0.545 25 K N 0.181 120.688 120.400 0.179 0.000 2.026 25 K HA -0.080 4.241 4.320 0.001 0.000 0.208 25 K C 2.448 179.152 176.600 0.174 0.000 1.048 25 K CA 1.436 57.807 56.287 0.140 0.000 0.929 25 K CB -0.152 32.406 32.500 0.096 0.000 0.713 25 K HN 0.257 nan 8.250 nan 0.000 0.439 26 K N 0.285 120.818 120.400 0.222 0.000 2.044 26 K HA -0.202 4.118 4.320 0.001 0.000 0.210 26 K C 1.963 178.762 176.600 0.331 0.000 1.049 26 K CA 1.561 58.008 56.287 0.266 0.000 0.927 26 K CB -0.257 32.427 32.500 0.306 0.000 0.713 26 K HN 0.021 nan 8.250 nan 0.000 0.443 27 F N 1.722 121.781 119.950 0.181 0.000 2.202 27 F HA -0.180 4.347 4.527 0.000 0.000 0.301 27 F C 2.225 178.011 175.800 -0.024 0.000 1.082 27 F CA 1.959 59.924 58.000 -0.059 0.000 1.313 27 F CB -0.067 38.894 39.000 -0.066 0.000 1.024 27 F HN 0.238 nan 8.300 nan 0.000 0.495 28 E N 0.323 120.603 120.200 0.134 0.000 2.028 28 E HA -0.198 4.153 4.350 0.001 0.000 0.190 28 E C 2.111 178.714 176.600 0.004 0.000 0.984 28 E CA 1.259 57.688 56.400 0.047 0.000 0.800 28 E CB -0.263 29.481 29.700 0.073 0.000 0.758 28 E HN 0.213 nan 8.360 nan 0.000 0.448 29 K N -0.353 120.073 120.400 0.043 0.000 2.442 29 K HA -0.126 4.195 4.320 0.001 0.000 0.198 29 K C 0.182 176.794 176.600 0.019 0.000 1.044 29 K CA 1.455 57.762 56.287 0.035 0.000 0.948 29 K CB 0.134 32.668 32.500 0.058 0.000 0.762 29 K HN 0.141 nan 8.250 nan 0.000 0.472 30 D N -2.099 118.299 120.400 -0.003 0.000 2.469 30 D HA 0.041 4.681 4.640 0.001 0.000 0.213 30 D C 0.416 176.645 176.300 -0.118 0.000 1.135 30 D CA 0.490 54.482 54.000 -0.012 0.000 0.834 30 D CB 1.336 42.204 40.800 0.113 0.000 1.009 30 D HN 0.279 nan 8.370 nan 0.000 0.507 31 T N -5.580 108.861 114.554 -0.189 0.000 3.220 31 T HA 0.285 4.635 4.350 0.001 0.000 0.262 31 T C 1.543 176.159 174.700 -0.141 0.000 0.843 31 T CA 0.161 62.132 62.100 -0.215 0.000 0.838 31 T CB 0.583 69.212 68.868 -0.399 0.000 1.262 31 T HN 0.055 nan 8.240 nan 0.000 0.613 32 G N 1.964 110.699 108.800 -0.109 0.000 2.149 32 G HA2 -0.172 3.788 3.960 0.001 0.000 0.235 32 G HA3 -0.172 3.788 3.960 0.001 0.000 0.235 32 G C -0.120 174.760 174.900 -0.033 0.000 1.018 32 G CA 0.054 45.124 45.100 -0.050 0.000 0.728 32 G HN 0.735 nan 8.290 nan 0.000 0.508 33 I N 0.099 120.649 120.570 -0.035 0.000 2.365 33 I HA 0.315 4.485 4.170 0.001 0.000 0.291 33 I C 0.718 176.883 176.117 0.081 0.000 1.004 33 I CA -0.721 60.607 61.300 0.046 0.000 1.311 33 I CB 1.435 39.523 38.000 0.146 0.000 1.401 33 I HN -0.024 nan 8.210 nan 0.000 0.491 34 K N 5.647 126.070 120.400 0.038 0.000 2.315 34 K HA 0.263 4.583 4.320 0.001 0.000 0.291 34 K C -0.946 175.641 176.600 -0.021 0.000 1.074 34 K CA -0.234 56.063 56.287 0.018 0.000 0.936 34 K CB 0.403 32.907 32.500 0.007 0.000 1.049 34 K HN 0.401 nan 8.250 nan 0.000 0.471 35 V N 3.616 123.509 119.914 -0.035 0.000 2.320 35 V HA 0.184 4.304 4.120 0.001 0.000 0.265 35 V C -0.125 175.926 176.094 -0.072 0.000 1.048 35 V CA -0.855 61.354 62.300 -0.151 0.000 0.865 35 V CB 0.844 32.510 31.823 -0.262 0.000 1.043 35 V HN 0.639 nan 8.190 nan 0.000 0.474 36 T N 4.618 119.141 114.554 -0.052 0.000 2.733 36 T HA 0.461 4.811 4.350 0.001 0.000 0.294 36 T C 0.013 174.752 174.700 0.065 0.000 0.956 36 T CA -0.255 61.858 62.100 0.022 0.000 0.987 36 T CB 1.343 70.234 68.868 0.039 0.000 0.920 36 T HN 0.386 nan 8.240 nan 0.000 0.470 37 V N 4.214 124.190 119.914 0.103 0.000 2.350 37 V HA 0.443 4.564 4.120 0.001 0.000 0.276 37 V C 0.185 176.424 176.094 0.242 0.000 1.028 37 V CA -0.592 61.808 62.300 0.166 0.000 0.860 37 V CB 1.250 33.156 31.823 0.138 0.000 0.990 37 V HN 0.785 nan 8.190 nan 0.000 0.453 38 E N 2.013 122.396 120.200 0.304 0.000 2.299 38 E HA 0.615 4.966 4.350 0.001 0.000 0.265 38 E C -0.711 175.979 176.600 0.149 0.000 0.911 38 E CA -0.733 55.816 56.400 0.249 0.000 0.789 38 E CB 1.737 31.566 29.700 0.216 0.000 1.246 38 E HN 0.946 nan 8.360 nan 0.000 0.427 39 H N -0.299 118.645 119.070 -0.211 0.000 2.439 39 H HA 0.427 4.983 4.556 0.001 0.000 0.228 39 H C -2.545 172.546 175.328 -0.395 0.000 1.423 39 H CA -2.043 53.804 56.048 -0.335 0.000 1.386 39 H CB -0.136 29.291 29.762 -0.560 0.000 1.641 39 H HN 0.151 nan 8.280 nan 0.000 0.508 40 P HA 0.049 nan 4.420 nan 0.000 0.275 40 P C -0.045 176.979 177.300 -0.461 0.000 1.227 40 P CA -0.125 62.574 63.100 -0.667 0.000 0.781 40 P CB 1.551 32.642 31.700 -1.014 0.000 0.906 41 D N 2.387 122.576 120.400 -0.351 0.000 2.443 41 D HA -0.031 4.610 4.640 0.001 0.000 0.239 41 D C 0.414 176.593 176.300 -0.202 0.000 1.136 41 D CA 0.388 54.251 54.000 -0.228 0.000 0.879 41 D CB 0.238 40.931 40.800 -0.178 0.000 1.195 41 D HN 0.310 nan 8.370 nan 0.000 0.443 42 K N 1.172 121.485 120.400 -0.144 0.000 3.020 42 K HA -0.248 4.072 4.320 0.001 0.000 0.266 42 K C 1.246 177.735 176.600 -0.184 0.000 1.067 42 K CA 0.631 56.836 56.287 -0.137 0.000 0.780 42 K CB -1.643 30.798 32.500 -0.098 0.000 1.220 42 K HN 0.505 nan 8.250 nan 0.000 0.483 43 L N 0.378 121.472 121.223 -0.215 0.000 2.043 43 L HA -0.235 4.106 4.340 0.001 0.000 0.212 43 L C 2.403 179.175 176.870 -0.163 0.000 1.075 43 L CA 2.335 57.057 54.840 -0.196 0.000 0.752 43 L CB -0.542 41.419 42.059 -0.162 0.000 0.891 43 L HN 0.316 nan 8.230 nan 0.000 0.432 44 E N 0.623 120.533 120.200 -0.484 0.000 2.153 44 E HA -0.280 4.070 4.350 0.001 0.000 0.194 44 E C 1.847 178.302 176.600 -0.243 0.000 0.988 44 E CA 1.849 57.857 56.400 -0.654 0.000 0.811 44 E CB -0.628 28.017 29.700 -1.759 0.000 0.746 44 E HN 0.833 nan 8.360 nan 0.000 0.466 45 E N 0.663 120.749 120.200 -0.191 0.000 2.112 45 E HA -0.044 4.306 4.350 0.001 0.000 0.190 45 E C 2.027 178.621 176.600 -0.010 0.000 0.979 45 E CA 0.705 57.073 56.400 -0.052 0.000 0.814 45 E CB 0.186 29.867 29.700 -0.031 0.000 0.762 45 E HN 0.270 nan 8.360 nan 0.000 0.460 46 K N 0.177 120.576 120.400 -0.002 0.000 2.021 46 K HA -0.098 4.222 4.320 0.001 0.000 0.205 46 K C 1.943 178.614 176.600 0.118 0.000 1.047 46 K CA 0.886 57.212 56.287 0.065 0.000 0.943 46 K CB -0.338 32.212 32.500 0.084 0.000 0.725 46 K HN 0.014 nan 8.250 nan 0.000 0.439 47 F N 2.759 122.724 119.950 0.026 0.000 2.082 47 F HA -0.238 4.290 4.527 0.001 0.000 0.298 47 F C -1.212 174.428 175.800 -0.266 0.000 1.091 47 F CA 1.636 59.558 58.000 -0.129 0.000 1.230 47 F CB -1.103 37.712 39.000 -0.308 0.000 0.983 47 F HN 0.025 nan 8.300 nan 0.000 0.485 48 P HA -0.167 nan 4.420 nan 0.000 0.217 48 P C 1.539 178.682 177.300 -0.260 0.000 1.151 48 P CA 1.735 64.610 63.100 -0.374 0.000 0.828 48 P CB -0.188 31.454 31.700 -0.097 0.000 0.788 49 Q N -0.809 118.896 119.800 -0.158 0.000 2.172 49 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 49 Q C 1.936 177.863 176.000 -0.122 0.000 0.964 49 Q CA 0.919 56.658 55.803 -0.107 0.000 0.855 49 Q CB -0.358 28.348 28.738 -0.054 0.000 0.918 49 Q HN 0.059 nan 8.270 nan 0.000 0.444 50 V N -0.274 119.555 119.914 -0.142 0.000 3.235 50 V HA 0.058 4.178 4.120 0.001 0.000 0.259 50 V C 1.605 177.563 176.094 -0.226 0.000 1.133 50 V CA 1.189 63.413 62.300 -0.127 0.000 1.128 50 V CB 0.263 32.073 31.823 -0.021 0.000 0.757 50 V HN 0.344 nan 8.190 nan 0.000 0.469 51 A N -0.469 122.121 122.820 -0.383 0.000 2.081 51 A HA 0.333 4.653 4.320 0.001 0.000 0.214 51 A C 2.204 179.626 177.584 -0.270 0.000 1.158 51 A CA 1.118 52.902 52.037 -0.423 0.000 0.724 51 A CB -0.371 18.172 19.000 -0.763 0.000 0.826 51 A HN 0.652 nan 8.150 nan 0.000 0.463 52 A N -0.075 122.611 122.820 -0.223 0.000 2.119 52 A HA 0.037 4.358 4.320 0.001 0.000 0.217 52 A C 2.026 179.545 177.584 -0.109 0.000 1.153 52 A CA 1.904 53.854 52.037 -0.145 0.000 0.692 52 A CB -0.712 18.217 19.000 -0.119 0.000 0.799 52 A HN 0.612 nan 8.150 nan 0.000 0.458 53 T N -5.181 109.305 114.554 -0.113 0.000 3.054 53 T HA 0.423 4.774 4.350 0.001 0.000 0.255 53 T C 1.309 175.958 174.700 -0.086 0.000 1.035 53 T CA 0.931 62.981 62.100 -0.084 0.000 0.941 53 T CB 0.292 69.118 68.868 -0.070 0.000 1.026 53 T HN 1.523 nan 8.240 nan 0.000 0.533 54 G N 2.043 110.775 108.800 -0.113 0.000 2.153 54 G HA2 -0.215 3.746 3.960 0.001 0.000 0.252 54 G HA3 -0.215 3.746 3.960 0.001 0.000 0.252 54 G C 0.283 175.121 174.900 -0.103 0.000 0.994 54 G CA 0.327 45.363 45.100 -0.106 0.000 0.698 54 G HN 0.570 nan 8.290 nan 0.000 0.521 55 D N 0.261 120.594 120.400 -0.112 0.000 2.398 55 D HA 0.228 4.868 4.640 0.001 0.000 0.210 55 D C 1.723 177.933 176.300 -0.149 0.000 1.094 55 D CA 0.630 54.571 54.000 -0.097 0.000 0.839 55 D CB 0.439 41.205 40.800 -0.057 0.000 0.963 55 D HN 0.541 nan 8.370 nan 0.000 0.506 56 G N 2.025 110.695 108.800 -0.216 0.000 2.570 56 G HA2 0.319 4.279 3.960 0.001 0.000 0.276 56 G HA3 0.319 4.279 3.960 0.001 0.000 0.276 56 G C -2.272 172.400 174.900 -0.379 0.000 1.346 56 G CA -0.505 44.394 45.100 -0.334 0.000 1.034 56 G HN -0.009 nan 8.290 nan 0.000 0.512 57 P HA 0.350 nan 4.420 nan 0.000 0.301 57 P C -0.046 177.135 177.300 -0.199 0.000 1.309 57 P CA -0.594 62.218 63.100 -0.480 0.000 0.782 57 P CB 1.559 32.728 31.700 -0.886 0.000 1.282 58 D N -0.854 119.446 120.400 -0.167 0.000 2.269 58 D HA 0.123 4.763 4.640 0.001 0.000 0.220 58 D C 0.555 176.815 176.300 -0.067 0.000 0.962 58 D CA 1.199 55.146 54.000 -0.089 0.000 0.884 58 D CB 0.336 41.077 40.800 -0.098 0.000 1.023 58 D HN 0.254 nan 8.370 nan 0.000 0.484 59 I N 1.482 122.002 120.570 -0.083 0.000 2.406 59 I HA 0.356 4.527 4.170 0.001 0.000 0.290 59 I C -0.513 175.575 176.117 -0.049 0.000 0.999 59 I CA -0.755 60.507 61.300 -0.062 0.000 1.124 59 I CB 2.929 40.928 38.000 -0.000 0.000 1.289 59 I HN -0.140 nan 8.210 nan 0.000 0.441 60 I N 5.545 126.030 120.570 -0.142 0.000 2.474 60 I HA 0.518 4.689 4.170 0.001 0.000 0.294 60 I C -1.532 174.624 176.117 0.065 0.000 1.005 60 I CA -0.447 60.794 61.300 -0.099 0.000 1.113 60 I CB 1.541 39.147 38.000 -0.656 0.000 1.289 60 I HN 0.338 nan 8.210 nan 0.000 0.436 61 F N 7.454 127.540 119.950 0.227 0.000 2.482 61 F HA 0.607 5.134 4.527 0.001 0.000 0.331 61 F C -0.489 175.557 175.800 0.410 0.000 1.115 61 F CA -0.172 58.020 58.000 0.321 0.000 0.955 61 F CB 1.536 40.660 39.000 0.206 0.000 1.136 61 F HN 0.461 nan 8.300 nan 0.000 0.452 62 W N 1.413 122.922 121.300 0.349 0.000 2.986 62 W HA 0.577 5.237 4.660 0.001 0.000 0.345 62 W C -1.432 175.240 176.519 0.255 0.000 1.191 62 W CA -1.220 56.203 57.345 0.129 0.000 1.170 62 W CB 1.255 30.626 29.460 -0.148 0.000 1.438 62 W HN 0.671 nan 8.180 nan 0.000 0.567 63 A N 2.279 125.006 122.820 -0.155 0.000 2.425 63 A HA 0.083 4.403 4.320 0.001 0.000 0.242 63 A C 1.453 179.240 177.584 0.338 0.000 1.077 63 A CA 0.898 52.953 52.037 0.029 0.000 0.781 63 A CB -0.140 18.715 19.000 -0.243 0.000 1.020 63 A HN 0.809 nan 8.150 nan 0.000 0.494 64 H N 1.500 120.744 119.070 0.290 0.000 2.460 64 H HA -0.221 4.336 4.556 0.001 0.000 0.297 64 H C 1.157 176.661 175.328 0.295 0.000 1.103 64 H CA 1.736 57.985 56.048 0.335 0.000 1.292 64 H CB -0.586 29.246 29.762 0.117 0.000 1.376 64 H HN 0.834 nan 8.280 nan 0.000 0.531 65 D N 1.495 121.731 120.400 -0.273 0.000 2.104 65 D HA -0.215 4.425 4.640 0.001 0.000 0.194 65 D C 2.038 178.271 176.300 -0.112 0.000 0.994 65 D CA 0.798 54.697 54.000 -0.169 0.000 0.830 65 D CB -0.581 40.136 40.800 -0.139 0.000 0.959 65 D HN 0.257 nan 8.370 nan 0.000 0.452 66 R N -0.624 119.780 120.500 -0.160 0.000 2.280 66 R HA 0.033 4.374 4.340 0.001 0.000 0.207 66 R C 2.066 177.798 176.300 -0.948 0.000 1.043 66 R CA 0.096 55.860 56.100 -0.560 0.000 1.006 66 R CB -0.458 29.381 30.300 -0.769 0.000 0.885 66 R HN 0.322 nan 8.270 nan 0.000 0.467 67 F N -0.776 118.953 119.950 -0.368 0.000 2.367 67 F HA 0.019 4.547 4.527 0.001 0.000 0.298 67 F C 2.459 178.099 175.800 -0.267 0.000 1.094 67 F CA 0.977 58.833 58.000 -0.240 0.000 1.409 67 F CB -0.327 38.679 39.000 0.010 0.000 1.064 67 F HN 0.099 nan 8.300 nan 0.000 0.528 68 G N -0.173 108.522 108.800 -0.175 0.000 2.402 68 G HA2 -0.144 3.816 3.960 0.001 0.000 0.216 68 G HA3 -0.144 3.816 3.960 0.001 0.000 0.216 68 G C 2.028 176.547 174.900 -0.634 0.000 1.162 68 G CA 0.763 45.555 45.100 -0.514 0.000 0.777 68 G HN 0.460 nan 8.290 nan 0.000 0.539 69 G N -0.013 108.541 108.800 -0.410 0.000 2.422 69 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 69 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 69 G C 1.604 176.436 174.900 -0.113 0.000 1.146 69 G CA 1.059 45.995 45.100 -0.272 0.000 0.769 69 G HN 0.384 nan 8.290 nan 0.000 0.547 70 Y N 1.228 121.470 120.300 -0.096 0.000 2.133 70 Y HA 0.114 4.664 4.550 0.001 0.000 0.287 70 Y C 3.161 179.053 175.900 -0.013 0.000 1.134 70 Y CA 0.033 58.127 58.100 -0.010 0.000 1.133 70 Y CB -1.325 37.209 38.460 0.123 0.000 0.987 70 Y HN 0.251 nan 8.280 nan 0.000 0.502 71 A N 0.042 122.922 122.820 0.101 0.000 1.892 71 A HA -0.337 3.984 4.320 0.001 0.000 0.218 71 A C 2.209 179.848 177.584 0.092 0.000 1.188 71 A CA 2.268 54.357 52.037 0.086 0.000 0.631 71 A CB -0.961 18.073 19.000 0.057 0.000 0.822 71 A HN 0.435 nan 8.150 nan 0.000 0.447 72 Q N 0.022 119.786 119.800 -0.060 0.000 2.297 72 Q HA -0.069 4.271 4.340 0.001 0.000 0.208 72 Q C 1.641 177.697 176.000 0.093 0.000 0.981 72 Q CA 1.846 57.724 55.803 0.126 0.000 0.876 72 Q CB -0.310 28.466 28.738 0.064 0.000 0.921 72 Q HN 0.545 nan 8.270 nan 0.000 0.446 73 S N -1.355 114.383 115.700 0.064 0.000 2.577 73 S HA 0.307 4.777 4.470 0.001 0.000 0.219 73 S C 0.877 175.501 174.600 0.039 0.000 0.962 73 S CA 0.315 58.542 58.200 0.045 0.000 0.921 73 S CB 0.496 63.715 63.200 0.032 0.000 0.789 73 S HN 0.629 nan 8.310 nan 0.000 0.497 74 G N 1.735 110.578 108.800 0.071 0.000 2.179 74 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 74 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 74 G C 0.547 175.473 174.900 0.043 0.000 1.010 74 G CA 0.552 45.691 45.100 0.064 0.000 0.736 74 G HN 0.546 nan 8.290 nan 0.000 0.513 75 L N -1.160 120.090 121.223 0.046 0.000 2.492 75 L HA 0.380 4.720 4.340 0.001 0.000 0.223 75 L C 1.313 178.264 176.870 0.135 0.000 1.132 75 L CA 0.300 55.133 54.840 -0.012 0.000 0.850 75 L CB 0.019 41.972 42.059 -0.176 0.000 0.966 75 L HN 0.211 nan 8.230 nan 0.000 0.454 76 L N 0.330 121.673 121.223 0.201 0.000 2.329 76 L HA 0.586 4.927 4.340 0.001 0.000 0.279 76 L C 0.327 177.293 176.870 0.161 0.000 1.014 76 L CA -0.643 54.342 54.840 0.241 0.000 0.814 76 L CB 1.720 43.966 42.059 0.312 0.000 1.257 76 L HN -0.078 nan 8.230 nan 0.000 0.424 77 A N 2.469 125.374 122.820 0.142 0.000 2.440 77 A HA 0.110 4.430 4.320 0.001 0.000 0.251 77 A C 0.279 177.923 177.584 0.099 0.000 1.089 77 A CA -0.250 51.849 52.037 0.104 0.000 0.779 77 A CB 0.181 19.238 19.000 0.095 0.000 1.022 77 A HN 0.746 nan 8.150 nan 0.000 0.492 78 E N 2.714 122.960 120.200 0.076 0.000 2.059 78 E HA 0.123 4.473 4.350 0.001 0.000 0.262 78 E C -0.078 176.549 176.600 0.046 0.000 1.230 78 E CA -0.163 56.272 56.400 0.057 0.000 0.951 78 E CB -0.276 29.450 29.700 0.043 0.000 1.038 78 E HN 0.565 nan 8.360 nan 0.000 0.425 79 I N 1.634 122.227 120.570 0.039 0.000 2.710 79 I HA 0.055 4.226 4.170 0.001 0.000 0.286 79 I C 0.477 176.579 176.117 -0.025 0.000 1.181 79 I CA 0.225 61.546 61.300 0.036 0.000 1.430 79 I CB 1.073 39.047 38.000 -0.043 0.000 1.367 79 I HN 0.105 nan 8.210 nan 0.000 0.577 80 T N 6.638 121.203 114.554 0.018 0.000 3.401 80 T HA 0.487 4.837 4.350 0.001 0.000 0.341 80 T C -2.468 172.227 174.700 -0.008 0.000 1.674 80 T CA -1.384 60.706 62.100 -0.017 0.000 1.600 80 T CB -0.195 68.674 68.868 0.003 0.000 0.974 80 T HN 0.655 nan 8.240 nan 0.000 0.672 81 P HA 0.380 nan 4.420 nan 0.000 0.286 81 P C -0.403 176.883 177.300 -0.024 0.000 1.261 81 P CA -0.443 62.658 63.100 0.002 0.000 0.821 81 P CB 0.801 32.565 31.700 0.106 0.000 1.013 82 D N 0.915 121.336 120.400 0.034 0.000 2.371 82 D HA 0.037 4.678 4.640 0.001 0.000 0.242 82 D C 0.877 177.194 176.300 0.029 0.000 1.218 82 D CA -0.404 53.611 54.000 0.026 0.000 0.945 82 D CB 0.540 41.366 40.800 0.043 0.000 1.137 82 D HN 0.081 nan 8.370 nan 0.000 0.464 83 K N 0.741 121.141 120.400 0.001 0.000 2.103 83 K HA -0.125 4.195 4.320 0.001 0.000 0.207 83 K C 1.998 178.613 176.600 0.025 0.000 1.048 83 K CA 1.701 57.980 56.287 -0.014 0.000 0.930 83 K CB -0.839 31.654 32.500 -0.012 0.000 0.716 83 K HN 0.452 nan 8.250 nan 0.000 0.444 84 A N 0.597 123.457 122.820 0.067 0.000 1.898 84 A HA -0.080 4.241 4.320 0.001 0.000 0.216 84 A C 2.153 179.820 177.584 0.139 0.000 1.181 84 A CA 1.182 53.272 52.037 0.089 0.000 0.620 84 A CB -0.817 18.241 19.000 0.096 0.000 0.819 84 A HN 0.334 nan 8.150 nan 0.000 0.442 85 F N 0.542 120.520 119.950 0.047 0.000 2.075 85 F HA -0.231 4.297 4.527 0.001 0.000 0.297 85 F C 2.687 178.591 175.800 0.172 0.000 1.113 85 F CA 2.142 60.212 58.000 0.116 0.000 1.218 85 F CB -0.230 38.857 39.000 0.145 0.000 0.984 85 F HN 0.274 nan 8.300 nan 0.000 0.472 86 Q N -0.349 119.501 119.800 0.083 0.000 2.173 86 Q HA -0.256 4.085 4.340 0.001 0.000 0.208 86 Q C 1.164 177.241 176.000 0.129 0.000 0.989 86 Q CA 1.688 57.450 55.803 -0.070 0.000 0.872 86 Q CB -0.316 28.187 28.738 -0.392 0.000 0.909 86 Q HN 0.465 nan 8.270 nan 0.000 0.420 87 D N -0.303 120.121 120.400 0.041 0.000 2.336 87 D HA -0.003 4.637 4.640 0.001 0.000 0.229 87 D C 0.969 177.253 176.300 -0.026 0.000 1.061 87 D CA 0.509 54.526 54.000 0.028 0.000 0.875 87 D CB 0.269 41.077 40.800 0.014 0.000 0.904 87 D HN 0.245 nan 8.370 nan 0.000 0.525 88 K N -0.369 119.987 120.400 -0.073 0.000 2.284 88 K HA 0.075 4.396 4.320 0.001 0.000 0.198 88 K C 0.315 176.791 176.600 -0.207 0.000 1.048 88 K CA 0.075 56.264 56.287 -0.162 0.000 0.987 88 K CB 0.861 33.203 32.500 -0.264 0.000 0.800 88 K HN -0.062 nan 8.250 nan 0.000 0.486 89 L N 0.514 121.658 121.223 -0.132 0.000 2.334 89 L HA 0.281 4.622 4.340 0.001 0.000 0.272 89 L C -0.344 176.491 176.870 -0.058 0.000 1.020 89 L CA -0.814 53.928 54.840 -0.163 0.000 0.812 89 L CB 0.492 42.371 42.059 -0.300 0.000 1.264 89 L HN -0.014 nan 8.230 nan 0.000 0.439 90 Y N 3.682 123.957 120.300 -0.042 0.000 2.610 90 Y HA 0.036 4.587 4.550 0.001 0.000 0.332 90 Y C -1.017 174.955 175.900 0.121 0.000 1.201 90 Y CA -0.707 57.422 58.100 0.049 0.000 1.465 90 Y CB 0.278 38.773 38.460 0.058 0.000 1.283 90 Y HN 0.543 nan 8.280 nan 0.000 0.563 91 P HA -0.254 nan 4.420 nan 0.000 0.221 91 P C 1.370 178.861 177.300 0.319 0.000 1.145 91 P CA 1.473 64.787 63.100 0.357 0.000 0.795 91 P CB -0.052 31.802 31.700 0.257 0.000 0.775 92 F N 1.849 121.880 119.950 0.134 0.000 2.234 92 F HA -0.115 4.412 4.527 0.001 0.000 0.296 92 F C 2.261 178.066 175.800 0.009 0.000 1.089 92 F CA 1.979 60.013 58.000 0.056 0.000 1.343 92 F CB -0.821 38.179 39.000 0.001 0.000 1.040 92 F HN -0.082 nan 8.300 nan 0.000 0.498 93 T N -2.629 111.932 114.554 0.011 0.000 2.833 93 T HA -0.247 4.104 4.350 0.001 0.000 0.269 93 T C 1.701 176.215 174.700 -0.310 0.000 1.054 93 T CA 1.387 63.352 62.100 -0.225 0.000 1.135 93 T CB -1.180 67.586 68.868 -0.171 0.000 0.869 93 T HN 0.560 nan 8.240 nan 0.000 0.466 94 W N 1.963 123.219 121.300 -0.074 0.000 2.388 94 W HA 0.080 4.740 4.660 0.000 0.000 0.294 94 W C 2.295 178.737 176.519 -0.129 0.000 1.212 94 W CA 0.322 57.613 57.345 -0.090 0.000 1.271 94 W CB -0.135 29.293 29.460 -0.052 0.000 1.126 94 W HN 0.213 nan 8.180 nan 0.000 0.535 95 D N 0.243 120.667 120.400 0.040 0.000 2.149 95 D HA -0.179 4.462 4.640 0.001 0.000 0.198 95 D C 2.178 178.390 176.300 -0.147 0.000 0.990 95 D CA 1.748 55.718 54.000 -0.050 0.000 0.839 95 D CB -0.559 40.181 40.800 -0.100 0.000 0.948 95 D HN 0.169 nan 8.370 nan 0.000 0.460 96 A N 0.811 123.424 122.820 -0.345 0.000 2.019 96 A HA -0.100 4.221 4.320 0.001 0.000 0.219 96 A C 1.966 179.461 177.584 -0.148 0.000 1.164 96 A CA 1.176 52.951 52.037 -0.436 0.000 0.644 96 A CB -0.215 18.299 19.000 -0.810 0.000 0.805 96 A HN 0.226 nan 8.150 nan 0.000 0.449 97 V N -2.994 116.876 119.914 -0.073 0.000 2.993 97 V HA 0.465 4.585 4.120 0.001 0.000 0.377 97 V C 0.158 176.295 176.094 0.071 0.000 1.318 97 V CA -0.512 61.785 62.300 -0.006 0.000 1.312 97 V CB -0.800 30.973 31.823 -0.084 0.000 1.342 97 V HN 0.361 nan 8.190 nan 0.000 0.544 98 R N 0.908 121.469 120.500 0.102 0.000 2.360 98 R HA 0.485 4.825 4.340 0.001 0.000 0.318 98 R C -2.010 174.410 176.300 0.199 0.000 0.950 98 R CA -0.745 55.429 56.100 0.123 0.000 0.837 98 R CB 1.737 32.088 30.300 0.086 0.000 1.165 98 R HN 0.507 nan 8.270 nan 0.000 0.458 99 Y N 5.083 125.420 120.300 0.061 0.000 2.338 99 Y HA 0.213 4.763 4.550 0.001 0.000 0.328 99 Y C -0.029 175.902 175.900 0.052 0.000 0.965 99 Y CA -0.900 57.240 58.100 0.067 0.000 1.208 99 Y CB 0.819 39.327 38.460 0.081 0.000 1.132 99 Y HN 0.820 nan 8.280 nan 0.000 0.469 100 N N 4.317 122.766 118.700 -0.418 0.000 2.754 100 N HA -0.220 4.520 4.740 0.001 0.000 0.248 100 N C 0.867 176.303 175.510 -0.122 0.000 1.093 100 N CA 1.192 54.046 53.050 -0.326 0.000 0.699 100 N CB -0.944 37.304 38.487 -0.398 0.000 1.016 100 N HN 1.328 nan 8.380 nan 0.000 0.552 101 G N -1.007 107.756 108.800 -0.062 0.000 2.234 101 G HA2 -0.322 3.638 3.960 0.001 0.000 0.260 101 G HA3 -0.322 3.638 3.960 0.001 0.000 0.260 101 G C -0.008 174.886 174.900 -0.009 0.000 0.987 101 G CA 0.978 46.063 45.100 -0.026 0.000 0.625 101 G HN 0.367 nan 8.290 nan 0.000 0.532 102 K N 0.485 120.890 120.400 0.008 0.000 2.159 102 K HA 0.567 4.888 4.320 0.001 0.000 0.266 102 K C 0.533 177.162 176.600 0.047 0.000 0.975 102 K CA -0.704 55.596 56.287 0.022 0.000 0.865 102 K CB 1.632 34.154 32.500 0.036 0.000 1.087 102 K HN 0.253 nan 8.250 nan 0.000 0.446 103 L N 4.814 126.043 121.223 0.011 0.000 2.361 103 L HA 0.195 4.535 4.340 0.001 0.000 0.278 103 L C 1.490 178.374 176.870 0.024 0.000 1.113 103 L CA -0.013 54.837 54.840 0.016 0.000 0.849 103 L CB 0.130 42.154 42.059 -0.058 0.000 1.155 103 L HN 0.640 nan 8.230 nan 0.000 0.452 104 I N 0.164 120.761 120.570 0.046 0.000 4.018 104 I HA 0.570 4.741 4.170 0.001 0.000 0.337 104 I C 0.513 176.615 176.117 -0.025 0.000 1.327 104 I CA -0.120 61.214 61.300 0.057 0.000 1.100 104 I CB 0.450 38.532 38.000 0.135 0.000 1.025 104 I HN 0.513 nan 8.210 nan 0.000 0.396 105 A N 0.070 122.823 122.820 -0.111 0.000 2.586 105 A HA 0.662 4.982 4.320 0.001 0.000 0.291 105 A C -2.066 175.453 177.584 -0.109 0.000 1.062 105 A CA -0.451 51.477 52.037 -0.182 0.000 0.666 105 A CB 0.535 19.119 19.000 -0.693 0.000 1.281 105 A HN 0.130 nan 8.150 nan 0.000 0.421 106 Y N 0.839 121.083 120.300 -0.093 0.000 2.341 106 Y HA 0.468 5.019 4.550 0.000 0.000 0.340 106 Y C -2.171 173.602 175.900 -0.211 0.000 0.997 106 Y CA -2.120 55.958 58.100 -0.037 0.000 1.149 106 Y CB 0.866 39.373 38.460 0.078 0.000 1.171 106 Y HN 0.371 nan 8.280 nan 0.000 0.494 107 P HA 0.072 nan 4.420 nan 0.000 0.271 107 P C 0.059 177.289 177.300 -0.116 0.000 1.216 107 P CA 0.255 63.195 63.100 -0.267 0.000 0.776 107 P CB 1.089 32.492 31.700 -0.494 0.000 0.881 108 I N 0.343 120.914 120.570 0.002 0.000 4.530 108 I HA 0.405 4.575 4.170 0.001 0.000 0.318 108 I C 0.730 176.901 176.117 0.090 0.000 1.257 108 I CA 0.177 61.528 61.300 0.084 0.000 1.301 108 I CB -0.377 37.740 38.000 0.195 0.000 1.297 108 I HN 0.329 nan 8.210 nan 0.000 0.451 109 A N 0.532 123.403 122.820 0.086 0.000 2.597 109 A HA 0.634 4.954 4.320 0.001 0.000 0.292 109 A C -1.472 176.176 177.584 0.106 0.000 1.057 109 A CA -0.369 51.728 52.037 0.099 0.000 0.674 109 A CB 1.258 20.323 19.000 0.109 0.000 1.278 109 A HN -0.207 nan 8.150 nan 0.000 0.416 110 V N 2.407 122.386 119.914 0.109 0.000 2.350 110 V HA 0.368 4.488 4.120 0.001 0.000 0.276 110 V C -0.040 176.129 176.094 0.126 0.000 1.028 110 V CA -0.239 62.141 62.300 0.134 0.000 0.860 110 V CB 1.038 32.934 31.823 0.121 0.000 0.990 110 V HN 0.845 nan 8.190 nan 0.000 0.453 111 E N 3.602 123.904 120.200 0.169 0.000 2.214 111 E HA 0.837 5.187 4.350 0.001 0.000 0.274 111 E C -0.429 176.285 176.600 0.190 0.000 0.977 111 E CA -0.760 55.749 56.400 0.183 0.000 0.827 111 E CB 2.420 32.296 29.700 0.293 0.000 1.130 111 E HN 0.739 nan 8.360 nan 0.000 0.394 112 A N 2.540 125.431 122.820 0.118 0.000 2.532 112 A HA 0.382 4.702 4.320 0.001 0.000 0.296 112 A C -1.000 176.583 177.584 -0.002 0.000 1.058 112 A CA -0.731 51.361 52.037 0.091 0.000 0.729 112 A CB 0.692 19.733 19.000 0.069 0.000 1.285 112 A HN 0.517 nan 8.150 nan 0.000 0.396 113 L N 1.596 122.802 121.223 -0.029 0.000 2.439 113 L HA 0.543 4.884 4.340 0.001 0.000 0.269 113 L C 0.569 177.408 176.870 -0.052 0.000 1.179 113 L CA 0.205 54.990 54.840 -0.091 0.000 0.828 113 L CB 1.306 43.263 42.059 -0.170 0.000 1.106 113 L HN 0.765 nan 8.230 nan 0.000 0.467 114 S N 1.615 117.291 115.700 -0.040 0.000 2.618 114 S HA 0.450 4.920 4.470 0.001 0.000 0.277 114 S C -0.812 173.770 174.600 -0.031 0.000 1.138 114 S CA -0.726 57.469 58.200 -0.008 0.000 0.844 114 S CB 1.798 65.037 63.200 0.065 0.000 1.127 114 S HN 0.436 nan 8.310 nan 0.000 0.474 115 L N 2.498 123.694 121.223 -0.045 0.000 2.342 115 L HA 0.437 4.777 4.340 0.001 0.000 0.285 115 L C -1.249 175.642 176.870 0.036 0.000 1.095 115 L CA -0.146 54.651 54.840 -0.072 0.000 0.843 115 L CB -0.233 41.741 42.059 -0.143 0.000 1.201 115 L HN 0.563 nan 8.230 nan 0.000 0.445 116 I N 5.977 126.530 120.570 -0.029 0.000 2.342 116 I HA 0.223 4.393 4.170 0.001 0.000 0.291 116 I C -0.618 175.476 176.117 -0.037 0.000 1.010 116 I CA -0.493 60.767 61.300 -0.067 0.000 1.308 116 I CB 0.806 38.623 38.000 -0.306 0.000 1.400 116 I HN 0.458 nan 8.210 nan 0.000 0.488 117 Y N 4.917 125.245 120.300 0.047 0.000 2.553 117 Y HA 0.469 5.019 4.550 0.001 0.000 0.347 117 Y C -0.725 175.459 175.900 0.474 0.000 1.019 117 Y CA -1.573 56.690 58.100 0.272 0.000 1.032 117 Y CB 0.826 39.353 38.460 0.111 0.000 1.284 117 Y HN 0.392 nan 8.280 nan 0.000 0.466 118 N N 3.337 122.304 118.700 0.445 0.000 2.402 118 N HA 0.090 4.830 4.740 0.001 0.000 0.252 118 N C 0.421 175.976 175.510 0.076 0.000 1.118 118 N CA 0.038 53.148 53.050 0.100 0.000 0.945 118 N CB 0.840 39.290 38.487 -0.061 0.000 1.147 118 N HN 0.816 nan 8.380 nan 0.000 0.495 119 K N 1.826 122.180 120.400 -0.076 0.000 2.211 119 K HA -0.131 4.190 4.320 0.001 0.000 0.204 119 K C 0.337 176.960 176.600 0.039 0.000 1.047 119 K CA 1.055 57.345 56.287 0.005 0.000 0.935 119 K CB 0.333 32.781 32.500 -0.087 0.000 0.728 119 K HN 0.487 nan 8.250 nan 0.000 0.452 120 D N 0.534 120.934 120.400 0.000 0.000 2.149 120 D HA -0.079 4.561 4.640 0.001 0.000 0.201 120 D C 1.538 177.846 176.300 0.012 0.000 0.972 120 D CA 0.800 54.797 54.000 -0.004 0.000 0.835 120 D CB 0.125 40.907 40.800 -0.030 0.000 0.966 120 D HN 0.025 nan 8.370 nan 0.000 0.476 121 L N -0.515 120.722 121.223 0.023 0.000 2.567 121 L HA 0.282 4.622 4.340 0.001 0.000 0.225 121 L C 0.368 177.279 176.870 0.068 0.000 1.119 121 L CA 0.362 55.222 54.840 0.035 0.000 0.871 121 L CB -0.332 41.743 42.059 0.026 0.000 1.036 121 L HN -0.029 nan 8.230 nan 0.000 0.459 122 L N 0.685 121.976 121.223 0.112 0.000 2.588 122 L HA 0.256 4.597 4.340 0.001 0.000 0.256 122 L C -1.690 175.290 176.870 0.183 0.000 1.083 122 L CA -0.581 54.338 54.840 0.131 0.000 0.909 122 L CB 1.949 44.103 42.059 0.158 0.000 1.121 122 L HN -0.213 nan 8.230 nan 0.000 0.470 123 P HA -0.084 nan 4.420 nan 0.000 0.215 123 P C -0.218 177.139 177.300 0.095 0.000 1.153 123 P CA 1.119 64.288 63.100 0.115 0.000 0.853 123 P CB 0.134 31.865 31.700 0.052 0.000 0.788 124 N N 1.039 119.744 118.700 0.007 0.000 2.546 124 N HA 0.243 4.983 4.740 0.001 0.000 0.238 124 N C -2.368 173.037 175.510 -0.174 0.000 0.984 124 N CA -1.663 51.342 53.050 -0.074 0.000 0.935 124 N CB 0.544 38.999 38.487 -0.053 0.000 1.122 124 N HN 0.210 nan 8.380 nan 0.000 0.510 125 P HA 0.248 nan 4.420 nan 0.000 0.272 125 P C -2.556 174.564 177.300 -0.300 0.000 1.223 125 P CA -0.942 61.851 63.100 -0.511 0.000 0.784 125 P CB -0.131 30.925 31.700 -1.073 0.000 0.923 126 P HA 0.128 nan 4.420 nan 0.000 0.268 126 P C 0.855 178.042 177.300 -0.189 0.000 1.204 126 P CA 0.071 63.065 63.100 -0.177 0.000 0.768 126 P CB 0.406 32.007 31.700 -0.166 0.000 0.842 127 K N 0.425 120.744 120.400 -0.136 0.000 2.314 127 K HA 0.077 4.397 4.320 0.001 0.000 0.198 127 K C 0.849 177.388 176.600 -0.103 0.000 1.045 127 K CA 0.947 57.163 56.287 -0.118 0.000 0.988 127 K CB 0.130 32.578 32.500 -0.086 0.000 0.783 127 K HN 0.651 nan 8.250 nan 0.000 0.484 128 T N -4.448 110.055 114.554 -0.084 0.000 2.916 128 T HA 0.287 4.637 4.350 0.001 0.000 0.292 128 T C 0.473 175.169 174.700 -0.006 0.000 1.055 128 T CA -0.877 61.206 62.100 -0.028 0.000 1.009 128 T CB 0.959 69.829 68.868 0.003 0.000 1.118 128 T HN 0.108 nan 8.240 nan 0.000 0.497 129 W N 0.461 121.764 121.300 0.005 0.000 2.436 129 W HA 0.159 4.820 4.660 0.001 0.000 0.284 129 W C 2.175 178.762 176.519 0.113 0.000 1.225 129 W CA 0.471 57.857 57.345 0.069 0.000 1.271 129 W CB -0.138 29.328 29.460 0.010 0.000 1.114 129 W HN 0.838 nan 8.180 nan 0.000 0.559 130 E N 0.345 120.671 120.200 0.211 0.000 2.401 130 E HA -0.207 4.143 4.350 0.001 0.000 0.199 130 E C 1.720 178.446 176.600 0.210 0.000 1.023 130 E CA 1.438 57.949 56.400 0.184 0.000 0.859 130 E CB -0.149 29.579 29.700 0.047 0.000 0.780 130 E HN 0.505 nan 8.360 nan 0.000 0.523 131 E N -0.180 120.110 120.200 0.149 0.000 2.452 131 E HA 0.025 4.375 4.350 0.001 0.000 0.197 131 E C 1.722 178.367 176.600 0.076 0.000 1.022 131 E CA 0.016 56.468 56.400 0.086 0.000 0.890 131 E CB -0.008 29.709 29.700 0.029 0.000 0.918 131 E HN 0.246 nan 8.360 nan 0.000 0.496 132 I N 2.106 122.755 120.570 0.131 0.000 2.163 132 I HA -0.188 3.983 4.170 0.001 0.000 0.243 132 I C -0.556 175.529 176.117 -0.053 0.000 1.085 132 I CA 1.182 62.528 61.300 0.076 0.000 1.347 132 I CB -1.213 36.893 38.000 0.177 0.000 1.044 132 I HN 0.074 nan 8.210 nan 0.000 0.408 133 P HA -0.257 nan 4.420 nan 0.000 0.216 133 P C 1.494 178.576 177.300 -0.363 0.000 1.157 133 P CA 2.191 64.998 63.100 -0.489 0.000 0.880 133 P CB -0.065 31.556 31.700 -0.132 0.000 0.791 134 A N -0.327 122.435 122.820 -0.097 0.000 1.835 134 A HA -0.199 4.122 4.320 0.001 0.000 0.215 134 A C 2.150 179.714 177.584 -0.034 0.000 1.199 134 A CA 1.882 53.901 52.037 -0.031 0.000 0.615 134 A CB -1.807 17.199 19.000 0.009 0.000 0.838 134 A HN 0.210 nan 8.150 nan 0.000 0.444 135 L N 0.503 121.709 121.223 -0.030 0.000 2.197 135 L HA -0.244 4.096 4.340 0.001 0.000 0.215 135 L C 1.689 178.553 176.870 -0.010 0.000 1.095 135 L CA 2.901 57.733 54.840 -0.014 0.000 0.764 135 L CB -0.912 41.141 42.059 -0.011 0.000 0.897 135 L HN 0.573 nan 8.230 nan 0.000 0.436 136 D N -0.949 119.419 120.400 -0.053 0.000 2.091 136 D HA -0.192 4.449 4.640 0.001 0.000 0.199 136 D C 2.167 178.508 176.300 0.068 0.000 0.980 136 D CA 1.327 55.331 54.000 0.006 0.000 0.831 136 D CB 0.019 40.807 40.800 -0.019 0.000 0.987 136 D HN 0.321 nan 8.370 nan 0.000 0.460 137 K N 0.338 120.786 120.400 0.079 0.000 2.044 137 K HA -0.226 4.095 4.320 0.001 0.000 0.210 137 K C 2.146 178.781 176.600 0.059 0.000 1.049 137 K CA 1.304 57.652 56.287 0.100 0.000 0.927 137 K CB -0.133 32.429 32.500 0.103 0.000 0.713 137 K HN 0.256 nan 8.250 nan 0.000 0.443 138 E N 0.816 121.040 120.200 0.039 0.000 2.085 138 E HA -0.210 4.141 4.350 0.001 0.000 0.194 138 E C 1.814 178.433 176.600 0.031 0.000 0.994 138 E CA 1.127 57.545 56.400 0.030 0.000 0.801 138 E CB 0.044 29.756 29.700 0.021 0.000 0.743 138 E HN 0.290 nan 8.360 nan 0.000 0.453 139 L N 0.133 121.378 121.223 0.037 0.000 2.341 139 L HA -0.022 4.318 4.340 0.001 0.000 0.214 139 L C 2.322 179.216 176.870 0.040 0.000 1.115 139 L CA 0.280 55.143 54.840 0.037 0.000 0.820 139 L CB -0.193 41.892 42.059 0.043 0.000 0.944 139 L HN -0.070 nan 8.230 nan 0.000 0.452 140 K N 0.795 121.225 120.400 0.050 0.000 2.362 140 K HA -0.033 4.287 4.320 0.001 0.000 0.200 140 K C 2.076 178.696 176.600 0.033 0.000 1.046 140 K CA 1.104 57.419 56.287 0.047 0.000 0.952 140 K CB -0.093 32.443 32.500 0.061 0.000 0.753 140 K HN 0.261 nan 8.250 nan 0.000 0.466 141 A N 1.342 124.180 122.820 0.030 0.000 1.897 141 A HA -0.122 4.198 4.320 0.001 0.000 0.215 141 A C 1.725 179.319 177.584 0.018 0.000 1.181 141 A CA 1.304 53.354 52.037 0.023 0.000 0.620 141 A CB -0.131 18.881 19.000 0.021 0.000 0.821 141 A HN 0.143 nan 8.150 nan 0.000 0.443 142 K N -0.548 119.863 120.400 0.019 0.000 2.505 142 K HA 0.293 4.613 4.320 0.001 0.000 0.192 142 K C 0.790 177.398 176.600 0.013 0.000 1.025 142 K CA 0.591 56.887 56.287 0.014 0.000 1.086 142 K CB -0.187 32.321 32.500 0.013 0.000 0.840 142 K HN 0.633 nan 8.250 nan 0.000 0.514 143 G N 1.830 110.640 108.800 0.017 0.000 2.295 143 G HA2 -0.268 3.693 3.960 0.001 0.000 0.287 143 G HA3 -0.268 3.693 3.960 0.001 0.000 0.287 143 G C -0.633 174.277 174.900 0.017 0.000 1.055 143 G CA 0.151 45.261 45.100 0.016 0.000 0.922 143 G HN 0.135 nan 8.290 nan 0.000 0.503 144 K N -0.366 120.049 120.400 0.025 0.000 2.527 144 K HA 0.616 4.936 4.320 0.001 0.000 0.260 144 K C 0.246 176.874 176.600 0.046 0.000 0.937 144 K CA -0.205 56.099 56.287 0.029 0.000 0.826 144 K CB 1.770 34.284 32.500 0.022 0.000 1.359 144 K HN 0.534 nan 8.250 nan 0.000 0.434 145 S N -0.427 115.307 115.700 0.057 0.000 2.681 145 S HA 0.592 5.062 4.470 0.001 0.000 0.270 145 S C 0.864 175.516 174.600 0.088 0.000 1.209 145 S CA -0.135 58.112 58.200 0.079 0.000 0.988 145 S CB 1.544 64.795 63.200 0.085 0.000 1.006 145 S HN 0.676 nan 8.310 nan 0.000 0.558 146 A N -0.256 122.623 122.820 0.098 0.000 1.938 146 A HA 0.504 4.824 4.320 0.001 0.000 0.207 146 A C 0.262 177.923 177.584 0.128 0.000 1.292 146 A CA 0.297 52.391 52.037 0.095 0.000 0.700 146 A CB -0.354 18.682 19.000 0.061 0.000 0.947 146 A HN 0.647 nan 8.150 nan 0.000 0.476 147 L N 0.382 121.697 121.223 0.153 0.000 2.376 147 L HA 0.670 5.011 4.340 0.001 0.000 0.275 147 L C -1.066 175.955 176.870 0.251 0.000 0.987 147 L CA -0.180 54.787 54.840 0.212 0.000 0.828 147 L CB 1.499 43.702 42.059 0.239 0.000 1.249 147 L HN 0.320 nan 8.230 nan 0.000 0.409 148 M N 6.834 126.594 119.600 0.267 0.000 2.151 148 M HA 0.467 4.947 4.480 0.001 0.000 0.290 148 M C -1.564 174.911 176.300 0.293 0.000 0.965 148 M CA -0.409 55.016 55.300 0.208 0.000 0.930 148 M CB 1.718 34.404 32.600 0.143 0.000 1.560 148 M HN 0.590 nan 8.290 nan 0.000 0.438 149 F N 1.310 121.299 119.950 0.064 0.000 2.668 149 F HA 0.544 5.072 4.527 0.001 0.000 0.309 149 F C -0.737 175.050 175.800 -0.021 0.000 1.117 149 F CA -1.393 56.629 58.000 0.035 0.000 0.951 149 F CB 0.846 39.932 39.000 0.143 0.000 1.323 149 F HN 0.493 nan 8.300 nan 0.000 0.451 150 N N 1.777 120.457 118.700 -0.033 0.000 2.434 150 N HA 0.192 4.932 4.740 0.001 0.000 0.268 150 N C -0.340 175.072 175.510 -0.163 0.000 1.256 150 N CA 0.024 52.940 53.050 -0.224 0.000 0.914 150 N CB 0.326 38.523 38.487 -0.484 0.000 1.088 150 N HN 0.756 nan 8.380 nan 0.000 0.478 151 L N 2.436 123.549 121.223 -0.183 0.000 2.928 151 L HA 0.251 4.591 4.340 0.001 0.000 0.246 151 L C 1.087 177.949 176.870 -0.014 0.000 1.239 151 L CA -0.269 54.507 54.840 -0.108 0.000 1.035 151 L CB 0.107 42.041 42.059 -0.207 0.000 1.360 151 L HN 0.522 nan 8.230 nan 0.000 0.529 152 Q N -0.164 119.637 119.800 0.001 0.000 2.423 152 Q HA 0.201 4.542 4.340 0.001 0.000 0.231 152 Q C 0.169 176.211 176.000 0.070 0.000 0.894 152 Q CA 0.560 56.377 55.803 0.024 0.000 0.938 152 Q CB 1.173 29.911 28.738 0.000 0.000 1.079 152 Q HN 0.343 nan 8.270 nan 0.000 0.552 153 E N 1.895 122.171 120.200 0.126 0.000 2.133 153 E HA 0.170 4.521 4.350 0.001 0.000 0.274 153 E C -1.792 175.005 176.600 0.329 0.000 0.930 153 E CA -2.171 54.340 56.400 0.186 0.000 0.770 153 E CB 1.603 31.438 29.700 0.225 0.000 1.104 153 E HN -0.060 nan 8.360 nan 0.000 0.403 154 P HA -0.201 nan 4.420 nan 0.000 0.221 154 P C 1.341 178.968 177.300 0.544 0.000 1.145 154 P CA 0.928 64.266 63.100 0.397 0.000 0.795 154 P CB 0.092 32.024 31.700 0.386 0.000 0.775 155 Y N 0.413 120.851 120.300 0.230 0.000 2.181 155 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 155 Y C 1.945 177.995 175.900 0.249 0.000 1.179 155 Y CA 1.710 59.905 58.100 0.158 0.000 1.179 155 Y CB -1.035 37.298 38.460 -0.210 0.000 0.973 155 Y HN -0.182 nan 8.280 nan 0.000 0.519 156 F N -1.040 119.133 119.950 0.372 0.000 2.416 156 F HA -0.055 4.472 4.527 0.001 0.000 0.296 156 F C 2.495 178.533 175.800 0.397 0.000 1.099 156 F CA 1.214 59.421 58.000 0.346 0.000 1.427 156 F CB -0.542 38.788 39.000 0.549 0.000 1.079 156 F HN 0.081 nan 8.300 nan 0.000 0.536 157 T N -3.314 111.617 114.554 0.629 0.000 3.065 157 T HA -0.136 4.215 4.350 0.001 0.000 0.252 157 T C 1.771 176.663 174.700 0.320 0.000 1.099 157 T CA -0.069 62.317 62.100 0.478 0.000 1.063 157 T CB -0.585 68.509 68.868 0.377 0.000 0.948 157 T HN 0.498 nan 8.240 nan 0.000 0.506 158 W N 2.657 124.081 121.300 0.206 0.000 2.358 158 W HA -0.016 4.644 4.660 0.000 0.000 0.303 158 W C -1.653 174.896 176.519 0.051 0.000 1.208 158 W CA 0.749 58.194 57.345 0.166 0.000 1.274 158 W CB -0.928 28.727 29.460 0.327 0.000 1.138 158 W HN 0.288 nan 8.180 nan 0.000 0.515 159 P HA -0.231 nan 4.420 nan 0.000 0.217 159 P C 1.980 179.221 177.300 -0.099 0.000 1.148 159 P CA 1.760 64.854 63.100 -0.010 0.000 0.834 159 P CB -0.450 31.296 31.700 0.077 0.000 0.783 160 L N -1.327 119.797 121.223 -0.164 0.000 2.068 160 L HA -0.053 4.288 4.340 0.001 0.000 0.204 160 L C 2.213 178.816 176.870 -0.446 0.000 1.076 160 L CA 1.295 55.891 54.840 -0.406 0.000 0.753 160 L CB -0.432 41.219 42.059 -0.680 0.000 0.910 160 L HN -0.130 nan 8.230 nan 0.000 0.439 161 I N -0.298 119.994 120.570 -0.464 0.000 2.493 161 I HA -0.221 3.949 4.170 0.001 0.000 0.254 161 I C 2.566 178.263 176.117 -0.700 0.000 1.160 161 I CA 0.975 61.949 61.300 -0.543 0.000 1.445 161 I CB -0.450 37.230 38.000 -0.533 0.000 1.086 161 I HN 0.238 nan 8.210 nan 0.000 0.433 162 A N 0.776 123.060 122.820 -0.893 0.000 1.935 162 A HA 0.106 4.426 4.320 0.001 0.000 0.214 162 A C 2.597 180.011 177.584 -0.285 0.000 1.178 162 A CA 1.069 52.685 52.037 -0.702 0.000 0.640 162 A CB -0.665 17.836 19.000 -0.832 0.000 0.825 162 A HN 0.342 nan 8.150 nan 0.000 0.447 163 A N 0.419 123.121 122.820 -0.196 0.000 1.906 163 A HA -0.332 3.988 4.320 0.001 0.000 0.222 163 A C 1.688 179.275 177.584 0.005 0.000 1.282 163 A CA 2.436 54.454 52.037 -0.032 0.000 0.675 163 A CB -0.870 18.183 19.000 0.088 0.000 0.838 163 A HN 0.420 nan 8.150 nan 0.000 0.469 164 D N -1.642 118.790 120.400 0.054 0.000 2.344 164 D HA 0.334 4.974 4.640 0.001 0.000 0.242 164 D C 1.058 177.365 176.300 0.011 0.000 1.159 164 D CA 1.146 55.169 54.000 0.039 0.000 0.859 164 D CB -0.426 40.448 40.800 0.123 0.000 0.925 164 D HN 0.719 nan 8.370 nan 0.000 0.510 165 G N -1.122 107.677 108.800 -0.003 0.000 2.211 165 G HA2 -0.144 3.817 3.960 0.001 0.000 0.201 165 G HA3 -0.144 3.817 3.960 0.001 0.000 0.201 165 G C 0.765 175.734 174.900 0.114 0.000 0.997 165 G CA -0.168 44.964 45.100 0.054 0.000 0.652 165 G HN 0.598 nan 8.290 nan 0.000 0.500 166 G N 0.209 108.988 108.800 -0.035 0.000 2.491 166 G HA2 0.642 4.603 3.960 0.001 0.000 0.238 166 G HA3 0.642 4.603 3.960 0.001 0.000 0.238 166 G C -0.224 174.742 174.900 0.109 0.000 1.277 166 G CA 0.668 45.713 45.100 -0.091 0.000 0.851 166 G HN 1.642 nan 8.290 nan 0.000 0.573 167 Y N -2.095 118.320 120.300 0.193 0.000 2.670 167 Y HA 0.698 5.248 4.550 0.001 0.000 0.334 167 Y C 0.660 176.761 175.900 0.335 0.000 1.185 167 Y CA -0.703 57.596 58.100 0.331 0.000 1.053 167 Y CB 0.826 39.383 38.460 0.162 0.000 1.298 167 Y HN 0.653 nan 8.280 nan 0.000 0.459 168 A N 0.874 123.794 122.820 0.167 0.000 1.864 168 A HA 0.462 4.783 4.320 0.001 0.000 0.213 168 A C -0.501 176.636 177.584 -0.744 0.000 1.266 168 A CA 0.927 52.487 52.037 -0.795 0.000 0.612 168 A CB -0.233 17.792 19.000 -1.624 0.000 0.940 168 A HN 0.536 nan 8.150 nan 0.000 0.463 169 F N -0.818 119.259 119.950 0.211 0.000 2.569 169 F HA 0.509 5.037 4.527 0.001 0.000 0.312 169 F C -0.142 175.973 175.800 0.525 0.000 1.109 169 F CA -1.172 57.031 58.000 0.340 0.000 0.919 169 F CB 1.759 40.869 39.000 0.182 0.000 1.211 169 F HN 0.025 nan 8.300 nan 0.000 0.446 170 K N 2.050 122.815 120.400 0.608 0.000 2.416 170 K HA 0.106 4.426 4.320 0.001 0.000 0.283 170 K C -1.359 175.397 176.600 0.261 0.000 1.037 170 K CA 0.038 56.489 56.287 0.273 0.000 0.995 170 K CB 0.208 32.820 32.500 0.187 0.000 0.938 170 K HN 0.592 nan 8.250 nan 0.000 0.475 171 Y N 4.081 124.360 120.300 -0.036 0.000 2.350 171 Y HA 0.263 4.813 4.550 0.001 0.000 0.340 171 Y C -0.733 175.074 175.900 -0.156 0.000 1.006 171 Y CA -0.151 57.797 58.100 -0.253 0.000 1.166 171 Y CB 0.897 39.161 38.460 -0.325 0.000 1.168 171 Y HN 0.585 nan 8.280 nan 0.000 0.502 172 E N 4.588 124.508 120.200 -0.467 0.000 2.274 172 E HA 0.131 4.481 4.350 0.001 0.000 0.269 172 E C -0.621 175.731 176.600 -0.414 0.000 0.891 172 E CA -0.667 55.540 56.400 -0.320 0.000 0.784 172 E CB 1.104 30.716 29.700 -0.147 0.000 1.225 172 E HN 0.800 nan 8.360 nan 0.000 0.412 173 N N 1.723 120.226 118.700 -0.328 0.000 2.707 173 N HA -0.331 4.409 4.740 0.001 0.000 0.253 173 N C 0.816 176.126 175.510 -0.334 0.000 0.998 173 N CA 1.442 54.341 53.050 -0.252 0.000 0.751 173 N CB -1.228 37.171 38.487 -0.146 0.000 0.920 173 N HN 0.865 nan 8.380 nan 0.000 0.539 174 G N -1.293 107.143 108.800 -0.608 0.000 2.640 174 G HA2 -0.431 3.530 3.960 0.001 0.000 0.226 174 G HA3 -0.431 3.530 3.960 0.001 0.000 0.226 174 G C 0.125 174.679 174.900 -0.577 0.000 1.222 174 G CA 0.537 45.333 45.100 -0.507 0.000 0.729 174 G HN 0.770 nan 8.290 nan 0.000 0.516 175 K N 0.339 120.495 120.400 -0.406 0.000 2.185 175 K HA 0.563 4.884 4.320 0.001 0.000 0.271 175 K C -0.755 175.696 176.600 -0.247 0.000 1.013 175 K CA -0.563 55.599 56.287 -0.207 0.000 0.943 175 K CB 0.340 32.778 32.500 -0.103 0.000 0.998 175 K HN 0.235 nan 8.250 nan 0.000 0.468 176 Y N 1.450 121.745 120.300 -0.009 0.000 2.327 176 Y HA 0.049 4.600 4.550 0.001 0.000 0.336 176 Y C 0.079 175.991 175.900 0.021 0.000 1.035 176 Y CA -0.393 57.752 58.100 0.074 0.000 1.165 176 Y CB 1.105 39.625 38.460 0.100 0.000 1.181 176 Y HN 0.554 nan 8.280 nan 0.000 0.494 177 D N 4.706 125.240 120.400 0.224 0.000 2.435 177 D HA -0.015 4.626 4.640 0.001 0.000 0.230 177 D C 1.164 177.589 176.300 0.207 0.000 1.215 177 D CA 0.146 54.244 54.000 0.164 0.000 0.947 177 D CB 0.168 41.056 40.800 0.148 0.000 1.048 177 D HN 0.734 nan 8.370 nan 0.000 0.512 178 I N 2.856 123.463 120.570 0.062 0.000 2.502 178 I HA -0.243 3.927 4.170 0.001 0.000 0.258 178 I C 1.269 177.493 176.117 0.178 0.000 1.172 178 I CA 1.182 62.469 61.300 -0.022 0.000 1.430 178 I CB 0.245 38.161 38.000 -0.140 0.000 1.086 178 I HN 0.175 nan 8.210 nan 0.000 0.440 179 K N 0.122 120.618 120.400 0.159 0.000 2.361 179 K HA 0.010 4.330 4.320 0.001 0.000 0.196 179 K C 0.109 176.822 176.600 0.188 0.000 1.039 179 K CA 0.181 56.560 56.287 0.154 0.000 1.001 179 K CB -0.069 32.493 32.500 0.104 0.000 0.795 179 K HN 0.300 nan 8.250 nan 0.000 0.495 180 D N 1.380 121.929 120.400 0.248 0.000 2.443 180 D HA 0.134 4.774 4.640 0.001 0.000 0.221 180 D C -1.232 175.269 176.300 0.335 0.000 1.097 180 D CA -0.325 53.839 54.000 0.275 0.000 0.865 180 D CB 0.748 41.723 40.800 0.291 0.000 1.034 180 D HN -0.298 nan 8.370 nan 0.000 0.511 181 V N 2.975 122.990 119.914 0.168 0.000 2.417 181 V HA 0.555 4.676 4.120 0.001 0.000 0.291 181 V C 1.213 177.115 176.094 -0.320 0.000 1.024 181 V CA -0.819 61.470 62.300 -0.019 0.000 0.861 181 V CB 1.930 33.772 31.823 0.032 0.000 0.985 181 V HN 0.628 nan 8.190 nan 0.000 0.436 182 G N 2.567 110.834 108.800 -0.889 0.000 3.949 182 G HA2 0.301 4.261 3.960 0.001 0.000 0.295 182 G HA3 0.301 4.261 3.960 0.001 0.000 0.295 182 G C 0.770 175.428 174.900 -0.403 0.000 1.286 182 G CA 0.489 44.819 45.100 -1.285 0.000 1.171 182 G HN 0.809 nan 8.290 nan 0.000 0.586 183 V N -3.810 116.029 119.914 -0.125 0.000 3.590 183 V HA 0.200 4.321 4.120 0.001 0.000 0.265 183 V C 1.382 177.478 176.094 0.003 0.000 1.239 183 V CA 1.168 63.507 62.300 0.065 0.000 1.117 183 V CB 0.647 32.553 31.823 0.139 0.000 0.818 183 V HN 0.152 nan 8.190 nan 0.000 0.451 184 D N 1.403 121.781 120.400 -0.037 0.000 2.389 184 D HA 0.060 4.701 4.640 0.001 0.000 0.206 184 D C 0.865 177.156 176.300 -0.015 0.000 1.055 184 D CA 0.049 54.041 54.000 -0.014 0.000 0.856 184 D CB -0.063 40.735 40.800 -0.003 0.000 0.957 184 D HN 0.741 nan 8.370 nan 0.000 0.509 185 N N 0.454 119.133 118.700 -0.034 0.000 2.374 185 N HA -0.076 4.665 4.740 0.001 0.000 0.241 185 N C 1.224 176.740 175.510 0.011 0.000 1.262 185 N CA 0.636 53.688 53.050 0.002 0.000 0.880 185 N CB 1.041 39.544 38.487 0.026 0.000 1.105 185 N HN -0.068 nan 8.380 nan 0.000 0.438 186 A N 2.269 125.105 122.820 0.025 0.000 1.971 186 A HA -0.179 4.142 4.320 0.001 0.000 0.222 186 A C 2.129 179.730 177.584 0.029 0.000 1.182 186 A CA 2.312 54.365 52.037 0.026 0.000 0.649 186 A CB -1.491 17.526 19.000 0.029 0.000 0.818 186 A HN 0.883 nan 8.150 nan 0.000 0.458 187 G N -0.972 107.846 108.800 0.029 0.000 2.404 187 G HA2 0.049 4.010 3.960 0.001 0.000 0.215 187 G HA3 0.049 4.010 3.960 0.001 0.000 0.215 187 G C 1.784 176.688 174.900 0.006 0.000 1.174 187 G CA 1.407 46.528 45.100 0.034 0.000 0.780 187 G HN 0.866 nan 8.290 nan 0.000 0.537 188 A N 1.136 123.932 122.820 -0.041 0.000 1.892 188 A HA -0.096 4.224 4.320 0.001 0.000 0.218 188 A C 2.300 179.841 177.584 -0.073 0.000 1.188 188 A CA 2.155 54.130 52.037 -0.104 0.000 0.631 188 A CB -0.468 18.476 19.000 -0.093 0.000 0.822 188 A HN 0.386 nan 8.150 nan 0.000 0.447 189 K N -0.402 119.983 120.400 -0.026 0.000 2.020 189 K HA -0.166 4.154 4.320 0.001 0.000 0.212 189 K C 2.368 178.965 176.600 -0.004 0.000 1.050 189 K CA 1.332 57.614 56.287 -0.010 0.000 0.929 189 K CB -0.461 32.045 32.500 0.010 0.000 0.714 189 K HN 0.462 nan 8.250 nan 0.000 0.443 190 A N 1.322 124.166 122.820 0.040 0.000 1.873 190 A HA -0.170 4.151 4.320 0.001 0.000 0.218 190 A C 2.480 180.057 177.584 -0.013 0.000 1.193 190 A CA 2.246 54.356 52.037 0.122 0.000 0.629 190 A CB -1.427 17.731 19.000 0.264 0.000 0.826 190 A HN 0.475 nan 8.150 nan 0.000 0.447 191 G N -0.694 107.991 108.800 -0.192 0.000 2.402 191 G HA2 -0.099 3.861 3.960 0.001 0.000 0.216 191 G HA3 -0.099 3.861 3.960 0.001 0.000 0.216 191 G C 1.465 176.130 174.900 -0.391 0.000 1.162 191 G CA 1.129 45.850 45.100 -0.632 0.000 0.777 191 G HN 0.490 nan 8.290 nan 0.000 0.539 192 L N 0.885 121.982 121.223 -0.211 0.000 2.201 192 L HA 0.069 4.409 4.340 0.001 0.000 0.212 192 L C 2.815 179.629 176.870 -0.094 0.000 1.105 192 L CA 2.077 56.841 54.840 -0.127 0.000 0.775 192 L CB -0.703 41.318 42.059 -0.064 0.000 0.913 192 L HN 0.152 nan 8.230 nan 0.000 0.440 193 T N -0.962 113.552 114.554 -0.067 0.000 2.701 193 T HA -0.186 4.165 4.350 0.001 0.000 0.263 193 T C 1.603 176.281 174.700 -0.035 0.000 1.040 193 T CA 1.668 63.753 62.100 -0.025 0.000 1.147 193 T CB -0.473 68.411 68.868 0.026 0.000 0.865 193 T HN 0.345 nan 8.240 nan 0.000 0.426 194 F N 1.655 121.486 119.950 -0.199 0.000 2.120 194 F HA -0.129 4.399 4.527 0.001 0.000 0.300 194 F C 1.977 177.662 175.800 -0.190 0.000 1.095 194 F CA 0.922 58.795 58.000 -0.212 0.000 1.249 194 F CB -0.524 38.202 39.000 -0.457 0.000 0.995 194 F HN 0.062 nan 8.300 nan 0.000 0.480 195 L N -0.213 120.889 121.223 -0.201 0.000 1.994 195 L HA -0.168 4.173 4.340 0.001 0.000 0.208 195 L C 2.192 178.964 176.870 -0.163 0.000 1.071 195 L CA 1.750 56.479 54.840 -0.184 0.000 0.745 195 L CB -0.979 41.008 42.059 -0.120 0.000 0.892 195 L HN -0.002 nan 8.230 nan 0.000 0.431 196 V N 0.711 120.550 119.914 -0.125 0.000 2.720 196 V HA -0.267 3.853 4.120 0.001 0.000 0.256 196 V C 2.370 178.394 176.094 -0.115 0.000 1.082 196 V CA 1.816 64.058 62.300 -0.096 0.000 1.101 196 V CB -1.031 30.755 31.823 -0.061 0.000 0.693 196 V HN 0.692 nan 8.190 nan 0.000 0.479 197 D N 0.849 121.145 120.400 -0.173 0.000 2.091 197 D HA -0.150 4.491 4.640 0.001 0.000 0.199 197 D C 1.972 178.161 176.300 -0.184 0.000 0.980 197 D CA 1.515 55.407 54.000 -0.181 0.000 0.831 197 D CB 0.031 40.695 40.800 -0.226 0.000 0.987 197 D HN 0.442 nan 8.370 nan 0.000 0.460 198 L N 0.614 121.676 121.223 -0.269 0.000 2.079 198 L HA -0.091 4.249 4.340 0.001 0.000 0.210 198 L C 2.866 179.710 176.870 -0.043 0.000 1.081 198 L CA 0.893 55.689 54.840 -0.073 0.000 0.752 198 L CB -0.675 41.366 42.059 -0.029 0.000 0.896 198 L HN 0.017 nan 8.230 nan 0.000 0.433 199 I N -0.167 120.354 120.570 -0.082 0.000 2.142 199 I HA -0.290 3.880 4.170 0.001 0.000 0.240 199 I C 2.693 178.760 176.117 -0.083 0.000 1.078 199 I CA 1.567 62.823 61.300 -0.073 0.000 1.343 199 I CB -0.111 37.843 38.000 -0.076 0.000 1.046 199 I HN 0.212 nan 8.210 nan 0.000 0.405 200 K N 0.443 120.791 120.400 -0.086 0.000 2.057 200 K HA -0.112 4.209 4.320 0.001 0.000 0.206 200 K C 0.883 177.417 176.600 -0.109 0.000 1.050 200 K CA 1.327 57.566 56.287 -0.081 0.000 0.935 200 K CB -0.174 32.288 32.500 -0.063 0.000 0.715 200 K HN 0.354 nan 8.250 nan 0.000 0.439 201 N N 1.482 120.096 118.700 -0.143 0.000 2.484 201 N HA 0.027 4.768 4.740 0.001 0.000 0.245 201 N C -1.073 174.143 175.510 -0.490 0.000 1.184 201 N CA -0.032 52.870 53.050 -0.247 0.000 0.884 201 N CB 0.249 38.629 38.487 -0.179 0.000 1.182 201 N HN 0.017 nan 8.380 nan 0.000 0.493 202 K N 0.347 120.578 120.400 -0.282 0.000 3.213 202 K HA -0.257 4.064 4.320 0.001 0.000 0.266 202 K C -0.420 176.033 176.600 -0.246 0.000 0.911 202 K CA 0.532 56.685 56.287 -0.223 0.000 0.684 202 K CB -1.096 31.302 32.500 -0.170 0.000 1.402 202 K HN 0.619 nan 8.250 nan 0.000 0.465 203 H N -1.195 117.866 119.070 -0.015 0.000 2.874 203 H HA 0.276 4.833 4.556 0.001 0.000 0.264 203 H C 0.298 175.636 175.328 0.017 0.000 1.007 203 H CA 0.170 56.222 56.048 0.007 0.000 1.207 203 H CB 0.654 30.421 29.762 0.008 0.000 1.487 203 H HN 0.303 nan 8.280 nan 0.000 0.505 204 M N 1.517 121.165 119.600 0.080 0.000 2.265 204 M HA 0.159 4.639 4.480 0.001 0.000 0.251 204 M C -1.354 174.929 176.300 -0.028 0.000 1.005 204 M CA -0.579 54.740 55.300 0.032 0.000 0.998 204 M CB 1.737 34.358 32.600 0.035 0.000 2.070 204 M HN -0.118 nan 8.290 nan 0.000 0.476 205 N N 2.427 121.108 118.700 -0.031 0.000 2.454 205 N HA 0.251 4.991 4.740 0.001 0.000 0.254 205 N C 0.569 176.038 175.510 -0.069 0.000 1.228 205 N CA 0.824 53.847 53.050 -0.045 0.000 0.900 205 N CB 1.406 39.873 38.487 -0.033 0.000 1.089 205 N HN 0.714 nan 8.380 nan 0.000 0.449 206 A N 2.189 124.972 122.820 -0.062 0.000 2.278 206 A HA 0.065 4.386 4.320 0.001 0.000 0.212 206 A C 0.891 178.440 177.584 -0.058 0.000 1.213 206 A CA 0.244 52.240 52.037 -0.068 0.000 0.840 206 A CB 0.028 18.995 19.000 -0.054 0.000 0.866 206 A HN 0.703 nan 8.150 nan 0.000 0.489 207 D N -0.411 119.958 120.400 -0.052 0.000 2.398 207 D HA 0.061 4.702 4.640 0.001 0.000 0.210 207 D C -0.016 176.257 176.300 -0.046 0.000 1.094 207 D CA 0.416 54.392 54.000 -0.040 0.000 0.839 207 D CB 0.334 41.117 40.800 -0.028 0.000 0.963 207 D HN 0.254 nan 8.370 nan 0.000 0.506 208 T N 1.543 116.057 114.554 -0.066 0.000 2.928 208 T HA 0.217 4.567 4.350 0.001 0.000 0.305 208 T C 0.216 174.869 174.700 -0.079 0.000 1.035 208 T CA 0.006 62.062 62.100 -0.072 0.000 1.145 208 T CB 1.068 69.876 68.868 -0.100 0.000 0.963 208 T HN 0.228 nan 8.240 nan 0.000 0.545 209 D N 0.240 120.607 120.400 -0.055 0.000 2.758 209 D HA 0.266 4.906 4.640 0.001 0.000 0.279 209 D C 0.890 177.170 176.300 -0.033 0.000 1.111 209 D CA -0.991 52.984 54.000 -0.041 0.000 1.109 209 D CB 0.304 41.100 40.800 -0.007 0.000 1.428 209 D HN 0.328 nan 8.370 nan 0.000 0.586 210 Y N 0.196 120.424 120.300 -0.120 0.000 2.053 210 Y HA -0.252 4.298 4.550 0.001 0.000 0.277 210 Y C 2.729 178.621 175.900 -0.014 0.000 1.159 210 Y CA 2.813 60.858 58.100 -0.091 0.000 1.125 210 Y CB -0.454 37.961 38.460 -0.076 0.000 0.969 210 Y HN 0.455 nan 8.280 nan 0.000 0.492 211 S N 0.024 115.795 115.700 0.118 0.000 2.374 211 S HA -0.205 4.266 4.470 0.001 0.000 0.227 211 S C 1.903 176.498 174.600 -0.009 0.000 1.037 211 S CA 1.794 60.032 58.200 0.063 0.000 1.024 211 S CB -0.634 62.612 63.200 0.077 0.000 0.861 211 S HN 0.436 nan 8.310 nan 0.000 0.456 212 I N 2.219 122.779 120.570 -0.017 0.000 2.133 212 I HA -0.047 4.123 4.170 0.001 0.000 0.238 212 I C 3.095 179.193 176.117 -0.032 0.000 1.074 212 I CA 1.403 62.691 61.300 -0.019 0.000 1.342 212 I CB -2.085 35.905 38.000 -0.018 0.000 1.053 212 I HN 0.442 nan 8.210 nan 0.000 0.404 213 A N 0.488 123.272 122.820 -0.060 0.000 1.917 213 A HA -0.287 4.033 4.320 0.001 0.000 0.219 213 A C 2.371 179.927 177.584 -0.046 0.000 1.182 213 A CA 2.229 54.242 52.037 -0.040 0.000 0.633 213 A CB -0.855 18.115 19.000 -0.049 0.000 0.819 213 A HN 0.568 nan 8.150 nan 0.000 0.448 214 E N -0.305 119.793 120.200 -0.169 0.000 2.051 214 E HA -0.116 4.234 4.350 0.001 0.000 0.192 214 E C 2.173 178.772 176.600 -0.001 0.000 0.991 214 E CA 1.104 57.424 56.400 -0.132 0.000 0.799 214 E CB -0.300 29.253 29.700 -0.245 0.000 0.748 214 E HN 0.541 nan 8.360 nan 0.000 0.449 215 A N 1.309 124.124 122.820 -0.009 0.000 1.883 215 A HA -0.175 4.146 4.320 0.001 0.000 0.217 215 A C 2.436 180.034 177.584 0.024 0.000 1.186 215 A CA 2.127 54.171 52.037 0.013 0.000 0.624 215 A CB -1.003 18.002 19.000 0.008 0.000 0.822 215 A HN 0.442 nan 8.150 nan 0.000 0.444 216 A N -1.281 121.561 122.820 0.036 0.000 1.865 216 A HA -0.086 4.235 4.320 0.001 0.000 0.217 216 A C 2.125 179.742 177.584 0.056 0.000 1.191 216 A CA 1.700 53.764 52.037 0.044 0.000 0.623 216 A CB -0.806 18.231 19.000 0.061 0.000 0.826 216 A HN 0.686 nan 8.150 nan 0.000 0.444 217 F N 1.224 121.164 119.950 -0.017 0.000 2.102 217 F HA -0.208 4.320 4.527 0.001 0.000 0.298 217 F C 1.932 177.712 175.800 -0.034 0.000 1.105 217 F CA 2.175 60.165 58.000 -0.018 0.000 1.239 217 F CB -0.245 38.742 39.000 -0.023 0.000 0.991 217 F HN 0.235 nan 8.300 nan 0.000 0.474 218 N N 0.327 119.047 118.700 0.033 0.000 2.381 218 N HA -0.115 4.625 4.740 0.001 0.000 0.182 218 N C 0.806 176.256 175.510 -0.099 0.000 1.025 218 N CA 1.131 54.156 53.050 -0.041 0.000 0.888 218 N CB -0.226 38.282 38.487 0.035 0.000 0.965 218 N HN 0.327 nan 8.380 nan 0.000 0.438 219 K N -0.406 119.943 120.400 -0.084 0.000 2.493 219 K HA 0.240 4.560 4.320 0.001 0.000 0.207 219 K C 0.594 177.133 176.600 -0.102 0.000 1.033 219 K CA 0.113 56.357 56.287 -0.073 0.000 1.161 219 K CB 0.389 32.868 32.500 -0.035 0.000 0.873 219 K HN 0.135 nan 8.250 nan 0.000 0.491 220 G N 1.955 110.643 108.800 -0.186 0.000 2.186 220 G HA2 -0.329 3.631 3.960 0.001 0.000 0.266 220 G HA3 -0.329 3.631 3.960 0.001 0.000 0.266 220 G C 0.529 175.357 174.900 -0.120 0.000 0.982 220 G CA 0.611 45.595 45.100 -0.195 0.000 0.670 220 G HN 0.530 nan 8.290 nan 0.000 0.533 221 E N -0.618 119.535 120.200 -0.078 0.000 2.511 221 E HA 0.146 4.497 4.350 0.001 0.000 0.196 221 E C 0.874 177.477 176.600 0.006 0.000 1.066 221 E CA 0.954 57.339 56.400 -0.025 0.000 0.871 221 E CB 0.296 29.991 29.700 -0.007 0.000 0.863 221 E HN 0.356 nan 8.360 nan 0.000 0.520 222 T N -1.640 112.919 114.554 0.009 0.000 3.012 222 T HA 0.392 4.742 4.350 0.001 0.000 0.330 222 T C 0.223 175.004 174.700 0.134 0.000 1.321 222 T CA -0.053 62.099 62.100 0.087 0.000 1.067 222 T CB 1.539 70.491 68.868 0.141 0.000 1.235 222 T HN -0.068 nan 8.240 nan 0.000 0.479 223 A N 4.313 127.223 122.820 0.149 0.000 1.978 223 A HA 0.245 4.566 4.320 0.001 0.000 0.220 223 A C 1.030 178.830 177.584 0.359 0.000 1.170 223 A CA 1.544 53.698 52.037 0.196 0.000 0.636 223 A CB -0.602 18.482 19.000 0.140 0.000 0.810 223 A HN 0.861 nan 8.150 nan 0.000 0.448 224 M N -4.085 115.723 119.600 0.347 0.000 2.682 224 M HA 0.601 5.081 4.480 0.001 0.000 0.272 224 M C -0.787 175.609 176.300 0.161 0.000 1.232 224 M CA -0.522 54.950 55.300 0.287 0.000 0.849 224 M CB 1.707 34.395 32.600 0.146 0.000 1.695 224 M HN -0.046 nan 8.290 nan 0.000 0.481 225 T N 0.405 114.918 114.554 -0.069 0.000 2.864 225 T HA 0.789 5.139 4.350 0.001 0.000 0.299 225 T C -1.983 172.656 174.700 -0.102 0.000 1.166 225 T CA -0.580 61.486 62.100 -0.057 0.000 1.007 225 T CB 1.970 70.725 68.868 -0.189 0.000 1.219 225 T HN 0.664 nan 8.240 nan 0.000 0.506 226 I N 3.961 124.518 120.570 -0.021 0.000 2.382 226 I HA 0.527 4.697 4.170 0.001 0.000 0.286 226 I C -0.014 176.219 176.117 0.194 0.000 1.002 226 I CA -0.567 60.705 61.300 -0.047 0.000 1.135 226 I CB 1.326 39.135 38.000 -0.317 0.000 1.288 226 I HN 0.489 nan 8.210 nan 0.000 0.448 227 N N 3.135 121.893 118.700 0.096 0.000 3.243 227 N HA 0.577 5.318 4.740 0.001 0.000 0.280 227 N C -0.860 174.518 175.510 -0.219 0.000 1.545 227 N CA -0.406 52.733 53.050 0.148 0.000 0.854 227 N CB 2.395 40.935 38.487 0.088 0.000 1.612 227 N HN 0.584 nan 8.380 nan 0.000 0.577 228 G N -0.128 108.189 108.800 -0.805 0.000 2.667 228 G HA2 0.481 4.442 3.960 0.001 0.000 0.310 228 G HA3 0.481 4.442 3.960 0.001 0.000 0.310 228 G C -1.958 171.855 174.900 -1.811 0.000 1.259 228 G CA -1.091 43.059 45.100 -1.582 0.000 1.019 228 G HN 0.308 nan 8.290 nan 0.000 0.496 229 P HA -0.125 nan 4.420 nan 0.000 0.217 229 P C 1.406 177.958 177.300 -1.246 0.000 1.148 229 P CA 1.694 63.437 63.100 -2.262 0.000 0.828 229 P CB -0.024 30.818 31.700 -1.430 0.000 0.783 230 W N 0.440 121.471 121.300 -0.450 0.000 2.338 230 W HA -0.083 4.578 4.660 0.001 0.000 0.304 230 W C 2.039 178.521 176.519 -0.062 0.000 1.212 230 W CA 1.143 58.378 57.345 -0.183 0.000 1.264 230 W CB -2.111 27.279 29.460 -0.117 0.000 1.142 230 W HN -0.138 nan 8.180 nan 0.000 0.512 231 A N 0.026 122.721 122.820 -0.209 0.000 2.209 231 A HA -0.013 4.308 4.320 0.001 0.000 0.212 231 A C 1.566 179.213 177.584 0.105 0.000 1.158 231 A CA 0.960 53.041 52.037 0.075 0.000 0.742 231 A CB -1.145 17.896 19.000 0.068 0.000 0.790 231 A HN 0.435 nan 8.150 nan 0.000 0.472 232 W N 0.359 121.620 121.300 -0.064 0.000 2.353 232 W HA -0.105 4.555 4.660 0.000 0.000 0.319 232 W C 2.605 179.120 176.519 -0.008 0.000 1.207 232 W CA 0.758 58.074 57.345 -0.049 0.000 1.291 232 W CB -1.574 27.909 29.460 0.039 0.000 1.159 232 W HN 0.323 nan 8.180 nan 0.000 0.478 233 S N 0.752 116.620 115.700 0.280 0.000 2.390 233 S HA -0.306 4.165 4.470 0.001 0.000 0.234 233 S C 1.496 176.173 174.600 0.128 0.000 1.063 233 S CA 2.367 60.678 58.200 0.185 0.000 1.108 233 S CB -0.788 62.505 63.200 0.155 0.000 0.975 233 S HN 0.346 nan 8.310 nan 0.000 0.442 234 N N 0.798 119.570 118.700 0.120 0.000 2.223 234 N HA 0.057 4.797 4.740 0.001 0.000 0.185 234 N C 1.565 177.103 175.510 0.046 0.000 1.016 234 N CA 1.007 54.110 53.050 0.088 0.000 0.863 234 N CB -0.239 38.313 38.487 0.108 0.000 0.983 234 N HN 0.411 nan 8.380 nan 0.000 0.429 235 I N 0.548 121.119 120.570 0.002 0.000 2.286 235 I HA -0.183 3.987 4.170 0.001 0.000 0.245 235 I C 1.385 177.447 176.117 -0.093 0.000 1.104 235 I CA 0.912 62.135 61.300 -0.128 0.000 1.397 235 I CB -0.210 37.517 38.000 -0.456 0.000 1.072 235 I HN 0.079 nan 8.210 nan 0.000 0.417 236 D N 0.852 121.263 120.400 0.017 0.000 2.133 236 D HA -0.192 4.449 4.640 0.001 0.000 0.195 236 D C 2.238 178.590 176.300 0.087 0.000 0.997 236 D CA 2.301 56.386 54.000 0.141 0.000 0.840 236 D CB -0.377 40.521 40.800 0.163 0.000 0.947 236 D HN 0.410 nan 8.370 nan 0.000 0.452 237 T N -1.235 113.356 114.554 0.062 0.000 3.023 237 T HA -0.065 4.285 4.350 0.001 0.000 0.266 237 T C 1.932 176.649 174.700 0.029 0.000 1.093 237 T CA 1.132 63.259 62.100 0.046 0.000 1.129 237 T CB -0.284 68.612 68.868 0.046 0.000 0.899 237 T HN 0.083 nan 8.240 nan 0.000 0.491 238 S N 0.988 116.699 115.700 0.017 0.000 2.507 238 S HA 0.100 4.571 4.470 0.001 0.000 0.235 238 S C 0.977 175.574 174.600 -0.006 0.000 0.988 238 S CA 0.482 58.680 58.200 -0.002 0.000 0.944 238 S CB -0.564 62.622 63.200 -0.023 0.000 0.762 238 S HN 0.450 nan 8.310 nan 0.000 0.526 239 K N 0.153 120.563 120.400 0.016 0.000 3.117 239 K HA -0.097 4.223 4.320 0.001 0.000 0.269 239 K C -0.894 175.711 176.600 0.007 0.000 1.098 239 K CA 0.572 56.871 56.287 0.020 0.000 0.785 239 K CB -2.315 30.190 32.500 0.008 0.000 1.242 239 K HN 0.398 nan 8.250 nan 0.000 0.491 240 V N 1.228 121.149 119.914 0.012 0.000 2.439 240 V HA 0.227 4.347 4.120 0.001 0.000 0.282 240 V C 0.609 176.752 176.094 0.081 0.000 1.039 240 V CA -0.839 61.449 62.300 -0.020 0.000 0.913 240 V CB 1.588 33.330 31.823 -0.136 0.000 0.983 240 V HN 0.329 nan 8.190 nan 0.000 0.460 241 N N 4.308 123.018 118.700 0.017 0.000 2.405 241 N HA 0.248 4.988 4.740 0.001 0.000 0.260 241 N C -0.941 174.585 175.510 0.026 0.000 1.152 241 N CA -0.028 53.023 53.050 0.002 0.000 0.948 241 N CB 0.041 38.499 38.487 -0.049 0.000 1.111 241 N HN 0.649 nan 8.380 nan 0.000 0.485 242 Y N 0.710 120.925 120.300 -0.142 0.000 2.581 242 Y HA 0.848 5.398 4.550 0.001 0.000 0.345 242 Y C -0.098 175.608 175.900 -0.325 0.000 1.036 242 Y CA -1.376 56.615 58.100 -0.181 0.000 1.042 242 Y CB 0.853 39.355 38.460 0.070 0.000 1.289 242 Y HN 0.356 nan 8.280 nan 0.000 0.471 243 G N 0.343 108.799 108.800 -0.572 0.000 2.569 243 G HA2 0.599 4.559 3.960 0.001 0.000 0.300 243 G HA3 0.599 4.559 3.960 0.001 0.000 0.300 243 G C -2.142 172.649 174.900 -0.182 0.000 1.269 243 G CA -1.250 43.530 45.100 -0.534 0.000 0.959 243 G HN 0.727 nan 8.290 nan 0.000 0.478 244 V N 0.748 120.595 119.914 -0.113 0.000 2.357 244 V HA 0.590 4.710 4.120 0.001 0.000 0.281 244 V C 0.217 176.342 176.094 0.052 0.000 1.015 244 V CA -0.464 61.838 62.300 0.003 0.000 0.827 244 V CB 0.673 32.424 31.823 -0.121 0.000 1.018 244 V HN 0.915 nan 8.190 nan 0.000 0.432 245 T N 3.128 117.746 114.554 0.107 0.000 2.807 245 T HA 0.654 5.004 4.350 0.001 0.000 0.277 245 T C -0.199 174.496 174.700 -0.008 0.000 1.006 245 T CA -0.388 61.736 62.100 0.041 0.000 1.006 245 T CB 1.910 70.795 68.868 0.029 0.000 1.274 245 T HN 0.275 nan 8.240 nan 0.000 0.569 246 V N 2.733 122.623 119.914 -0.041 0.000 2.872 246 V HA 0.197 4.318 4.120 0.001 0.000 0.307 246 V C 0.626 176.666 176.094 -0.090 0.000 1.072 246 V CA -0.118 62.150 62.300 -0.053 0.000 1.148 246 V CB -0.034 31.756 31.823 -0.056 0.000 0.954 246 V HN 0.649 nan 8.190 nan 0.000 0.490 247 L N 6.460 127.635 121.223 -0.080 0.000 2.461 247 L HA 0.262 4.603 4.340 0.001 0.000 0.272 247 L C -1.860 174.915 176.870 -0.158 0.000 1.197 247 L CA -1.381 53.383 54.840 -0.127 0.000 0.836 247 L CB 0.318 42.350 42.059 -0.045 0.000 1.105 247 L HN 0.494 nan 8.230 nan 0.000 0.477 248 P HA 0.044 nan 4.420 nan 0.000 0.268 248 P C -0.656 176.618 177.300 -0.042 0.000 1.205 248 P CA -0.386 62.515 63.100 -0.331 0.000 0.771 248 P CB 0.278 31.546 31.700 -0.720 0.000 0.858 249 T N 0.309 114.887 114.554 0.039 0.000 2.869 249 T HA 0.427 4.777 4.350 0.001 0.000 0.295 249 T C -0.425 174.429 174.700 0.257 0.000 0.987 249 T CA -0.465 61.715 62.100 0.132 0.000 1.109 249 T CB 0.094 68.976 68.868 0.024 0.000 0.932 249 T HN 0.261 nan 8.240 nan 0.000 0.518 250 F N 2.678 122.691 119.950 0.106 0.000 2.426 250 F HA 0.511 5.038 4.527 0.001 0.000 0.348 250 F C 0.586 176.320 175.800 -0.109 0.000 1.124 250 F CA -1.325 56.643 58.000 -0.055 0.000 1.008 250 F CB 1.034 39.904 39.000 -0.217 0.000 1.139 250 F HN 0.863 nan 8.300 nan 0.000 0.452 251 K N 5.080 124.947 120.400 -0.890 0.000 3.393 251 K HA -0.155 4.165 4.320 0.001 0.000 0.272 251 K C 0.812 177.199 176.600 -0.355 0.000 1.004 251 K CA 0.707 56.543 56.287 -0.752 0.000 0.764 251 K CB -1.405 30.442 32.500 -1.089 0.000 1.373 251 K HN 1.461 nan 8.250 nan 0.000 0.458 252 G N 0.568 109.236 108.800 -0.219 0.000 2.380 252 G HA2 -0.347 3.613 3.960 0.001 0.000 0.298 252 G HA3 -0.347 3.613 3.960 0.001 0.000 0.298 252 G C -0.141 174.701 174.900 -0.096 0.000 0.989 252 G CA 1.326 46.351 45.100 -0.125 0.000 0.836 252 G HN 0.550 nan 8.290 nan 0.000 0.511 253 Q N -0.852 118.896 119.800 -0.087 0.000 2.389 253 Q HA 0.462 4.803 4.340 0.001 0.000 0.277 253 Q C -2.763 173.238 176.000 0.002 0.000 1.082 253 Q CA -2.244 53.531 55.803 -0.048 0.000 0.810 253 Q CB 2.718 31.419 28.738 -0.061 0.000 1.374 253 Q HN 0.100 nan 8.270 nan 0.000 0.422 254 P HA 0.064 nan 4.420 nan 0.000 0.271 254 P C -0.945 176.380 177.300 0.042 0.000 1.218 254 P CA -0.109 63.005 63.100 0.022 0.000 0.780 254 P CB 0.734 32.435 31.700 0.001 0.000 0.901 255 S N 2.011 117.756 115.700 0.075 0.000 2.564 255 S HA 0.174 4.644 4.470 0.001 0.000 0.278 255 S C 0.194 174.803 174.600 0.016 0.000 1.333 255 S CA -0.458 57.788 58.200 0.076 0.000 1.048 255 S CB 0.094 63.391 63.200 0.161 0.000 0.900 255 S HN 0.294 nan 8.310 nan 0.000 0.505 256 K N 2.949 123.330 120.400 -0.033 0.000 2.499 256 K HA 0.275 4.596 4.320 0.001 0.000 0.215 256 K C -2.787 173.809 176.600 -0.007 0.000 1.041 256 K CA -1.803 54.464 56.287 -0.034 0.000 1.031 256 K CB 0.675 33.134 32.500 -0.067 0.000 1.479 256 K HN 0.387 nan 8.250 nan 0.000 0.518 257 P HA -0.010 nan 4.420 nan 0.000 0.269 257 P C -0.553 176.861 177.300 0.190 0.000 1.215 257 P CA -0.206 62.943 63.100 0.082 0.000 0.780 257 P CB 0.457 32.167 31.700 0.018 0.000 0.898 258 F N 1.869 121.969 119.950 0.250 0.000 2.404 258 F HA 0.096 4.623 4.527 0.001 0.000 0.359 258 F C 0.475 176.457 175.800 0.304 0.000 1.134 258 F CA -0.601 57.587 58.000 0.312 0.000 1.160 258 F CB 0.107 39.344 39.000 0.395 0.000 1.186 258 F HN -0.033 nan 8.300 nan 0.000 0.526 259 V N 5.108 125.337 119.914 0.525 0.000 2.521 259 V HA 0.335 4.456 4.120 0.001 0.000 0.286 259 V C 0.840 177.218 176.094 0.473 0.000 1.034 259 V CA -0.156 62.397 62.300 0.421 0.000 1.045 259 V CB 0.454 32.485 31.823 0.347 0.000 0.974 259 V HN 0.825 nan 8.190 nan 0.000 0.480 260 G N 3.624 112.659 108.800 0.392 0.000 2.488 260 G HA2 0.593 4.553 3.960 0.001 0.000 0.318 260 G HA3 0.593 4.553 3.960 0.001 0.000 0.318 260 G C -0.998 174.117 174.900 0.359 0.000 1.188 260 G CA -0.493 44.804 45.100 0.328 0.000 0.944 260 G HN 0.582 nan 8.290 nan 0.000 0.495 261 V N 1.371 121.550 119.914 0.441 0.000 2.443 261 V HA 0.159 4.279 4.120 0.001 0.000 0.272 261 V C 0.098 176.316 176.094 0.205 0.000 1.002 261 V CA -0.552 61.901 62.300 0.254 0.000 0.840 261 V CB 1.204 33.063 31.823 0.060 0.000 1.042 261 V HN 0.716 nan 8.190 nan 0.000 0.446 262 L N 4.749 126.059 121.223 0.145 0.000 2.891 262 L HA 0.064 4.404 4.340 0.001 0.000 0.290 262 L C 0.739 177.720 176.870 0.186 0.000 1.093 262 L CA 1.086 56.019 54.840 0.155 0.000 1.108 262 L CB -0.056 42.086 42.059 0.137 0.000 1.488 262 L HN 0.708 nan 8.230 nan 0.000 0.447 263 S N 3.285 119.105 115.700 0.200 0.000 2.693 263 S HA 0.804 5.275 4.470 0.001 0.000 0.276 263 S C 0.044 174.618 174.600 -0.043 0.000 1.192 263 S CA -0.321 57.874 58.200 -0.007 0.000 0.994 263 S CB 1.774 64.798 63.200 -0.292 0.000 1.012 263 S HN 0.718 nan 8.310 nan 0.000 0.550 264 A N 1.245 123.886 122.820 -0.299 0.000 2.815 264 A HA 0.661 4.982 4.320 0.001 0.000 0.318 264 A C 0.239 177.647 177.584 -0.293 0.000 1.186 264 A CA -0.620 51.072 52.037 -0.575 0.000 0.754 264 A CB -0.018 18.382 19.000 -1.000 0.000 1.151 264 A HN 0.875 nan 8.150 nan 0.000 0.452 265 G N 0.924 109.621 108.800 -0.171 0.000 2.507 265 G HA2 0.568 4.528 3.960 0.001 0.000 0.271 265 G HA3 0.568 4.528 3.960 0.001 0.000 0.271 265 G C -0.146 174.785 174.900 0.051 0.000 1.189 265 G CA -0.571 44.528 45.100 -0.003 0.000 0.859 265 G HN 0.651 nan 8.290 nan 0.000 0.542 266 I N 0.802 121.434 120.570 0.103 0.000 2.437 266 I HA 0.160 4.330 4.170 0.001 0.000 0.298 266 I C -0.095 176.103 176.117 0.135 0.000 0.984 266 I CA -1.067 60.284 61.300 0.085 0.000 1.214 266 I CB 1.771 39.826 38.000 0.092 0.000 1.365 266 I HN 0.325 nan 8.210 nan 0.000 0.469 267 N N 3.937 122.712 118.700 0.126 0.000 2.431 267 N HA 0.124 4.864 4.740 0.001 0.000 0.265 267 N C 0.804 176.370 175.510 0.093 0.000 1.184 267 N CA 0.190 53.348 53.050 0.181 0.000 0.943 267 N CB 1.546 40.119 38.487 0.143 0.000 1.080 267 N HN 0.797 nan 8.380 nan 0.000 0.477 268 A N 4.262 127.138 122.820 0.094 0.000 1.958 268 A HA -0.192 4.128 4.320 0.001 0.000 0.221 268 A C 1.899 179.495 177.584 0.021 0.000 1.178 268 A CA 2.175 54.246 52.037 0.056 0.000 0.642 268 A CB -0.699 18.333 19.000 0.053 0.000 0.816 268 A HN 0.764 nan 8.150 nan 0.000 0.453 269 A N -0.895 121.922 122.820 -0.005 0.000 2.169 269 A HA 0.322 4.642 4.320 0.001 0.000 0.212 269 A C 1.464 179.033 177.584 -0.025 0.000 1.153 269 A CA 0.827 52.848 52.037 -0.027 0.000 0.756 269 A CB -0.576 18.388 19.000 -0.060 0.000 0.813 269 A HN 0.586 nan 8.150 nan 0.000 0.471 270 S N 0.829 116.520 115.700 -0.015 0.000 2.552 270 S HA 0.171 4.642 4.470 0.001 0.000 0.289 270 S C -0.702 173.888 174.600 -0.016 0.000 1.304 270 S CA -0.507 57.679 58.200 -0.022 0.000 1.063 270 S CB 0.795 63.985 63.200 -0.016 0.000 0.848 270 S HN 0.325 nan 8.310 nan 0.000 0.499 271 P HA 0.032 nan 4.420 nan 0.000 0.221 271 P C -0.007 177.288 177.300 -0.009 0.000 1.155 271 P CA 0.688 63.779 63.100 -0.015 0.000 0.812 271 P CB -0.002 31.686 31.700 -0.019 0.000 0.801 272 N N 0.652 119.343 118.700 -0.015 0.000 2.597 272 N HA 0.080 4.820 4.740 0.001 0.000 0.269 272 N C 1.038 176.544 175.510 -0.007 0.000 1.204 272 N CA 0.023 53.066 53.050 -0.010 0.000 0.947 272 N CB 0.146 38.619 38.487 -0.022 0.000 1.258 272 N HN 0.290 nan 8.380 nan 0.000 0.508 273 K N 0.678 121.080 120.400 0.005 0.000 2.097 273 K HA -0.066 4.255 4.320 0.001 0.000 0.205 273 K C 1.339 177.953 176.600 0.025 0.000 1.050 273 K CA 0.813 57.111 56.287 0.017 0.000 0.938 273 K CB 0.270 32.787 32.500 0.029 0.000 0.718 273 K HN 0.215 nan 8.250 nan 0.000 0.442 274 E N 1.099 121.316 120.200 0.027 0.000 2.085 274 E HA -0.175 4.175 4.350 0.001 0.000 0.194 274 E C 2.123 178.754 176.600 0.051 0.000 0.994 274 E CA 1.003 57.425 56.400 0.036 0.000 0.801 274 E CB -0.155 29.565 29.700 0.033 0.000 0.743 274 E HN 0.333 nan 8.360 nan 0.000 0.453 275 L N 0.379 121.635 121.223 0.055 0.000 2.141 275 L HA -0.102 4.238 4.340 0.001 0.000 0.209 275 L C 2.580 179.477 176.870 0.046 0.000 1.094 275 L CA 0.766 55.669 54.840 0.105 0.000 0.763 275 L CB -0.514 41.611 42.059 0.109 0.000 0.908 275 L HN 0.062 nan 8.230 nan 0.000 0.437 276 A N 0.056 122.868 122.820 -0.014 0.000 1.908 276 A HA -0.254 4.067 4.320 0.001 0.000 0.218 276 A C 2.425 179.986 177.584 -0.039 0.000 1.181 276 A CA 1.787 53.799 52.037 -0.041 0.000 0.627 276 A CB -0.450 18.530 19.000 -0.033 0.000 0.818 276 A HN 0.240 nan 8.150 nan 0.000 0.445 277 K N -0.424 119.958 120.400 -0.029 0.000 2.032 277 K HA -0.221 4.100 4.320 0.001 0.000 0.209 277 K C 2.093 178.653 176.600 -0.065 0.000 1.048 277 K CA 1.904 58.145 56.287 -0.076 0.000 0.927 277 K CB -0.240 32.264 32.500 0.006 0.000 0.712 277 K HN 0.669 nan 8.250 nan 0.000 0.441 278 E N -0.516 119.720 120.200 0.060 0.000 2.058 278 E HA -0.207 4.144 4.350 0.001 0.000 0.194 278 E C 1.949 178.695 176.600 0.243 0.000 0.997 278 E CA 1.293 57.803 56.400 0.183 0.000 0.801 278 E CB -0.190 29.682 29.700 0.288 0.000 0.746 278 E HN 0.299 nan 8.360 nan 0.000 0.450 279 F N 0.954 120.830 119.950 -0.124 0.000 2.014 279 F HA -0.222 4.306 4.527 0.001 0.000 0.295 279 F C 2.086 177.802 175.800 -0.140 0.000 1.145 279 F CA 1.559 59.294 58.000 -0.442 0.000 1.178 279 F CB -0.373 38.026 39.000 -1.002 0.000 0.972 279 F HN -0.042 nan 8.300 nan 0.000 0.476 280 L N 0.297 121.365 121.223 -0.258 0.000 2.043 280 L HA -0.256 4.084 4.340 0.001 0.000 0.212 280 L C 2.404 179.107 176.870 -0.279 0.000 1.075 280 L CA 1.948 56.578 54.840 -0.351 0.000 0.752 280 L CB -0.709 41.084 42.059 -0.443 0.000 0.891 280 L HN 0.316 nan 8.230 nan 0.000 0.432 281 E N -0.528 119.498 120.200 -0.290 0.000 2.060 281 E HA -0.060 4.291 4.350 0.001 0.000 0.189 281 E C 1.213 177.801 176.600 -0.019 0.000 0.974 281 E CA 0.810 57.035 56.400 -0.292 0.000 0.808 281 E CB 0.066 29.392 29.700 -0.624 0.000 0.768 281 E HN 0.521 nan 8.360 nan 0.000 0.453 282 N N -0.772 117.968 118.700 0.066 0.000 2.203 282 N HA 0.048 4.788 4.740 0.001 0.000 0.207 282 N C 0.195 175.757 175.510 0.086 0.000 1.130 282 N CA 0.352 53.476 53.050 0.124 0.000 0.861 282 N CB 0.719 39.300 38.487 0.157 0.000 1.005 282 N HN 0.185 nan 8.380 nan 0.000 0.507 283 Y N -0.659 119.593 120.300 -0.080 0.000 2.476 283 Y HA 0.229 4.780 4.550 0.001 0.000 0.274 283 Y C 1.588 177.348 175.900 -0.233 0.000 1.120 283 Y CA -0.264 57.770 58.100 -0.111 0.000 1.214 283 Y CB 0.359 38.798 38.460 -0.035 0.000 1.285 283 Y HN -0.093 nan 8.280 nan 0.000 0.520 284 L N -0.539 120.566 121.223 -0.197 0.000 2.347 284 L HA 0.327 4.667 4.340 0.001 0.000 0.196 284 L C 0.558 177.401 176.870 -0.046 0.000 1.072 284 L CA 1.211 55.936 54.840 -0.191 0.000 0.817 284 L CB -0.189 41.691 42.059 -0.297 0.000 1.029 284 L HN -0.017 nan 8.230 nan 0.000 0.478 285 L N 2.291 123.535 121.223 0.036 0.000 2.416 285 L HA 0.200 4.540 4.340 0.001 0.000 0.243 285 L C -0.617 176.323 176.870 0.116 0.000 1.373 285 L CA 0.083 55.003 54.840 0.134 0.000 1.227 285 L CB -1.523 40.741 42.059 0.342 0.000 1.428 285 L HN 0.465 nan 8.230 nan 0.000 0.425 286 T N -5.573 108.996 114.554 0.024 0.000 2.885 286 T HA 0.178 4.529 4.350 0.001 0.000 0.322 286 T C 0.339 174.985 174.700 -0.089 0.000 1.387 286 T CA -0.918 61.178 62.100 -0.007 0.000 1.041 286 T CB 1.502 70.358 68.868 -0.019 0.000 1.287 286 T HN 0.085 nan 8.240 nan 0.000 0.491 287 D N 0.758 121.109 120.400 -0.082 0.000 2.254 287 D HA -0.131 4.509 4.640 0.001 0.000 0.201 287 D C 1.522 177.616 176.300 -0.344 0.000 0.998 287 D CA 1.841 55.729 54.000 -0.188 0.000 0.885 287 D CB -0.041 40.739 40.800 -0.035 0.000 0.915 287 D HN 0.800 nan 8.370 nan 0.000 0.460 288 E N 0.095 120.173 120.200 -0.202 0.000 2.051 288 E HA 0.060 4.410 4.350 0.001 0.000 0.189 288 E C 2.336 178.830 176.600 -0.178 0.000 0.979 288 E CA 1.093 57.391 56.400 -0.170 0.000 0.803 288 E CB -0.579 29.058 29.700 -0.105 0.000 0.761 288 E HN 0.295 nan 8.360 nan 0.000 0.451 289 G N 1.453 110.164 108.800 -0.148 0.000 2.484 289 G HA2 -0.239 3.722 3.960 0.001 0.000 0.215 289 G HA3 -0.239 3.722 3.960 0.001 0.000 0.215 289 G C 1.586 176.406 174.900 -0.134 0.000 1.219 289 G CA 0.697 45.730 45.100 -0.111 0.000 0.791 289 G HN 0.094 nan 8.290 nan 0.000 0.550 290 L N 0.372 121.498 121.223 -0.162 0.000 2.089 290 L HA -0.186 4.155 4.340 0.001 0.000 0.213 290 L C 2.814 179.585 176.870 -0.166 0.000 1.079 290 L CA 1.784 56.562 54.840 -0.104 0.000 0.758 290 L CB -0.362 41.699 42.059 0.004 0.000 0.891 290 L HN 0.421 nan 8.230 nan 0.000 0.433 291 E N 0.026 119.902 120.200 -0.540 0.000 2.058 291 E HA -0.272 4.078 4.350 0.001 0.000 0.194 291 E C 2.210 178.775 176.600 -0.058 0.000 0.997 291 E CA 1.297 57.491 56.400 -0.343 0.000 0.801 291 E CB -0.044 29.396 29.700 -0.432 0.000 0.746 291 E HN 0.495 nan 8.360 nan 0.000 0.450 292 A N 0.334 123.109 122.820 -0.075 0.000 1.972 292 A HA -0.118 4.203 4.320 0.001 0.000 0.219 292 A C 2.342 179.926 177.584 0.000 0.000 1.169 292 A CA 1.304 53.329 52.037 -0.020 0.000 0.635 292 A CB -0.414 18.576 19.000 -0.017 0.000 0.810 292 A HN 0.231 nan 8.150 nan 0.000 0.446 293 V N 0.334 120.248 119.914 -0.000 0.000 2.323 293 V HA -0.202 3.919 4.120 0.001 0.000 0.244 293 V C 2.347 178.475 176.094 0.056 0.000 1.041 293 V CA 2.148 64.455 62.300 0.012 0.000 1.025 293 V CB -0.968 30.854 31.823 -0.001 0.000 0.656 293 V HN 0.732 nan 8.190 nan 0.000 0.451 294 N N 0.116 118.882 118.700 0.109 0.000 2.272 294 N HA -0.180 4.561 4.740 0.001 0.000 0.185 294 N C 1.792 177.390 175.510 0.147 0.000 1.014 294 N CA 1.218 54.370 53.050 0.170 0.000 0.870 294 N CB -0.110 38.565 38.487 0.314 0.000 0.975 294 N HN 0.337 nan 8.380 nan 0.000 0.433 295 K N -0.381 120.086 120.400 0.112 0.000 2.217 295 K HA -0.104 4.216 4.320 0.001 0.000 0.202 295 K C 0.958 177.601 176.600 0.071 0.000 1.051 295 K CA 0.942 57.285 56.287 0.093 0.000 0.952 295 K CB -0.004 32.536 32.500 0.067 0.000 0.736 295 K HN 0.295 nan 8.250 nan 0.000 0.453 296 D N 0.545 120.975 120.400 0.050 0.000 2.106 296 D HA -0.023 4.617 4.640 0.001 0.000 0.203 296 D C -0.119 176.218 176.300 0.063 0.000 0.977 296 D CA 1.234 55.249 54.000 0.025 0.000 0.844 296 D CB 0.497 41.283 40.800 -0.023 0.000 1.002 296 D HN -0.145 nan 8.370 nan 0.000 0.461 297 K N 0.485 120.934 120.400 0.081 0.000 2.601 297 K HA 0.351 4.672 4.320 0.001 0.000 0.249 297 K C -2.742 173.926 176.600 0.114 0.000 0.966 297 K CA -1.820 54.536 56.287 0.115 0.000 0.827 297 K CB 2.355 34.931 32.500 0.127 0.000 1.178 297 K HN -0.047 nan 8.250 nan 0.000 0.437 298 P HA 0.061 nan 4.420 nan 0.000 0.266 298 P C 0.610 177.922 177.300 0.019 0.000 1.195 298 P CA 0.017 63.180 63.100 0.104 0.000 0.768 298 P CB 0.645 32.451 31.700 0.177 0.000 0.838 299 L N 1.471 122.731 121.223 0.062 0.000 2.298 299 L HA 0.182 4.523 4.340 0.001 0.000 0.209 299 L C 1.729 178.597 176.870 -0.004 0.000 1.084 299 L CA 0.938 55.811 54.840 0.055 0.000 0.816 299 L CB -0.984 41.142 42.059 0.111 0.000 0.967 299 L HN 0.698 nan 8.230 nan 0.000 0.460 300 G N 0.771 109.582 108.800 0.018 0.000 2.588 300 G HA2 -0.331 3.629 3.960 0.001 0.000 0.273 300 G HA3 -0.331 3.629 3.960 0.001 0.000 0.273 300 G C 0.248 175.186 174.900 0.062 0.000 1.211 300 G CA -0.079 45.050 45.100 0.048 0.000 0.958 300 G HN 0.518 nan 8.290 nan 0.000 0.543 301 A N 0.677 123.529 122.820 0.054 0.000 2.484 301 A HA 0.580 4.900 4.320 0.001 0.000 0.268 301 A C 0.653 178.282 177.584 0.074 0.000 1.114 301 A CA 0.716 52.784 52.037 0.051 0.000 0.780 301 A CB -0.250 18.769 19.000 0.032 0.000 1.061 301 A HN 1.973 nan 8.150 nan 0.000 0.505 302 V N 1.521 121.490 119.914 0.092 0.000 2.539 302 V HA 0.569 4.690 4.120 0.001 0.000 0.292 302 V C 1.340 177.533 176.094 0.165 0.000 1.045 302 V CA -0.126 62.251 62.300 0.128 0.000 0.945 302 V CB 0.768 32.685 31.823 0.157 0.000 0.993 302 V HN 1.012 nan 8.190 nan 0.000 0.464 303 A N 3.269 126.163 122.820 0.124 0.000 1.969 303 A HA 0.046 4.366 4.320 0.001 0.000 0.218 303 A C 1.123 178.744 177.584 0.062 0.000 1.169 303 A CA 0.944 53.039 52.037 0.098 0.000 0.635 303 A CB -0.370 18.602 19.000 -0.046 0.000 0.810 303 A HN 0.833 nan 8.150 nan 0.000 0.445 304 L N 0.545 121.793 121.223 0.041 0.000 2.315 304 L HA 0.194 4.535 4.340 0.001 0.000 0.283 304 L C 1.049 177.908 176.870 -0.019 0.000 1.089 304 L CA -0.033 54.795 54.840 -0.020 0.000 0.833 304 L CB 0.597 42.676 42.059 0.033 0.000 1.170 304 L HN 0.263 nan 8.230 nan 0.000 0.442 305 K N 1.818 122.105 120.400 -0.189 0.000 2.020 305 K HA -0.179 4.142 4.320 0.001 0.000 0.212 305 K C 1.920 178.488 176.600 -0.053 0.000 1.050 305 K CA 1.963 58.106 56.287 -0.239 0.000 0.929 305 K CB -0.237 32.030 32.500 -0.389 0.000 0.714 305 K HN 0.848 nan 8.250 nan 0.000 0.443 306 S N 1.013 116.698 115.700 -0.024 0.000 2.404 306 S HA -0.272 4.198 4.470 0.001 0.000 0.230 306 S C 1.904 176.574 174.600 0.118 0.000 1.046 306 S CA 1.881 60.104 58.200 0.039 0.000 1.135 306 S CB -0.850 62.376 63.200 0.042 0.000 1.056 306 S HN 0.319 nan 8.310 nan 0.000 0.426 307 Y N 3.067 123.368 120.300 0.003 0.000 2.293 307 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 307 Y C 2.424 178.349 175.900 0.042 0.000 1.137 307 Y CA 1.417 59.531 58.100 0.023 0.000 1.202 307 Y CB -0.712 37.764 38.460 0.028 0.000 0.990 307 Y HN 0.485 nan 8.280 nan 0.000 0.537 308 E N 0.533 120.759 120.200 0.042 0.000 2.077 308 E HA -0.264 4.086 4.350 0.001 0.000 0.193 308 E C 2.006 178.597 176.600 -0.014 0.000 0.989 308 E CA 1.803 58.203 56.400 0.001 0.000 0.800 308 E CB -0.670 29.118 29.700 0.147 0.000 0.746 308 E HN 0.559 nan 8.360 nan 0.000 0.452 309 E N 0.662 120.874 120.200 0.020 0.000 2.097 309 E HA -0.316 4.035 4.350 0.001 0.000 0.196 309 E C 2.131 178.725 176.600 -0.012 0.000 1.000 309 E CA 1.756 58.166 56.400 0.017 0.000 0.804 309 E CB -0.221 29.493 29.700 0.024 0.000 0.740 309 E HN 0.532 nan 8.360 nan 0.000 0.454 310 E N -0.142 120.041 120.200 -0.028 0.000 2.031 310 E HA -0.179 4.171 4.350 0.001 0.000 0.193 310 E C 2.123 178.665 176.600 -0.096 0.000 0.994 310 E CA 1.389 57.764 56.400 -0.042 0.000 0.800 310 E CB -0.094 29.607 29.700 0.001 0.000 0.752 310 E HN 0.344 nan 8.360 nan 0.000 0.447 311 L N 0.223 121.327 121.223 -0.198 0.000 2.291 311 L HA -0.050 4.290 4.340 0.001 0.000 0.214 311 L C 2.387 179.209 176.870 -0.080 0.000 1.120 311 L CA 0.502 55.239 54.840 -0.172 0.000 0.799 311 L CB -0.251 41.639 42.059 -0.283 0.000 0.925 311 L HN 0.196 nan 8.230 nan 0.000 0.446 312 A N 0.129 122.916 122.820 -0.056 0.000 1.940 312 A HA -0.289 4.032 4.320 0.001 0.000 0.221 312 A C 2.340 179.907 177.584 -0.029 0.000 1.190 312 A CA 1.815 53.836 52.037 -0.027 0.000 0.647 312 A CB -0.386 18.608 19.000 -0.010 0.000 0.821 312 A HN 0.238 nan 8.150 nan 0.000 0.457 313 K N 0.275 120.655 120.400 -0.034 0.000 2.103 313 K HA -0.128 4.193 4.320 0.001 0.000 0.207 313 K C 0.289 176.859 176.600 -0.050 0.000 1.048 313 K CA 0.616 56.880 56.287 -0.037 0.000 0.930 313 K CB -0.691 31.788 32.500 -0.034 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.444 314 D N 1.672 122.038 120.400 -0.056 0.000 2.662 314 D HA -0.091 4.549 4.640 0.001 0.000 0.237 314 D C -1.527 174.717 176.300 -0.093 0.000 1.154 314 D CA -0.683 53.268 54.000 -0.082 0.000 0.861 314 D CB 1.014 41.774 40.800 -0.066 0.000 1.146 314 D HN 0.057 nan 8.370 nan 0.000 0.518 315 P HA -0.070 nan 4.420 nan 0.000 0.226 315 P C 1.046 178.261 177.300 -0.141 0.000 1.153 315 P CA 0.665 63.695 63.100 -0.117 0.000 0.777 315 P CB 0.385 32.009 31.700 -0.127 0.000 0.794 316 R N -0.274 120.080 120.500 -0.244 0.000 2.073 316 R HA 0.075 4.416 4.340 0.001 0.000 0.229 316 R C 2.492 178.776 176.300 -0.027 0.000 1.120 316 R CA 0.991 56.876 56.100 -0.358 0.000 0.967 316 R CB -0.681 29.000 30.300 -1.032 0.000 0.862 316 R HN 0.223 nan 8.270 nan 0.000 0.436 317 I N 0.806 121.408 120.570 0.054 0.000 2.439 317 I HA -0.181 3.990 4.170 0.001 0.000 0.251 317 I C 2.546 178.707 176.117 0.073 0.000 1.139 317 I CA 0.753 62.153 61.300 0.167 0.000 1.438 317 I CB -0.351 37.722 38.000 0.121 0.000 1.085 317 I HN 0.178 nan 8.210 nan 0.000 0.427 318 A N 1.094 123.922 122.820 0.013 0.000 1.892 318 A HA -0.250 4.071 4.320 0.001 0.000 0.218 318 A C 2.568 180.156 177.584 0.007 0.000 1.188 318 A CA 2.138 54.172 52.037 -0.005 0.000 0.631 318 A CB -0.844 18.140 19.000 -0.028 0.000 0.822 318 A HN 0.431 nan 8.150 nan 0.000 0.447 319 A N -1.235 121.596 122.820 0.019 0.000 1.858 319 A HA -0.103 4.217 4.320 0.001 0.000 0.216 319 A C 2.327 179.942 177.584 0.052 0.000 1.190 319 A CA 2.407 54.463 52.037 0.031 0.000 0.617 319 A CB -1.478 17.548 19.000 0.043 0.000 0.827 319 A HN 0.430 nan 8.150 nan 0.000 0.443 320 T N 0.363 114.980 114.554 0.105 0.000 2.624 320 T HA -0.244 4.106 4.350 0.001 0.000 0.268 320 T C 1.952 176.676 174.700 0.041 0.000 1.041 320 T CA 2.075 64.228 62.100 0.089 0.000 1.159 320 T CB -0.403 68.546 68.868 0.135 0.000 0.863 320 T HN 0.451 nan 8.240 nan 0.000 0.434 321 M N 0.506 120.122 119.600 0.027 0.000 2.149 321 M HA -0.143 4.338 4.480 0.001 0.000 0.261 321 M C 2.426 178.712 176.300 -0.025 0.000 1.064 321 M CA 1.677 56.969 55.300 -0.014 0.000 1.102 321 M CB -0.424 32.159 32.600 -0.029 0.000 1.369 321 M HN 0.356 nan 8.290 nan 0.000 0.408 322 E N 0.923 121.115 120.200 -0.013 0.000 2.007 322 E HA -0.209 4.142 4.350 0.001 0.000 0.194 322 E C 1.777 178.369 176.600 -0.014 0.000 0.999 322 E CA 1.539 57.927 56.400 -0.019 0.000 0.811 322 E CB 0.044 29.734 29.700 -0.016 0.000 0.762 322 E HN 0.424 nan 8.360 nan 0.000 0.450 323 N N 0.479 119.179 118.700 -0.001 0.000 2.069 323 N HA -0.204 4.537 4.740 0.001 0.000 0.191 323 N C 1.838 177.358 175.510 0.017 0.000 1.031 323 N CA 1.425 54.479 53.050 0.006 0.000 0.852 323 N CB -0.553 37.941 38.487 0.010 0.000 1.018 323 N HN 0.305 nan 8.380 nan 0.000 0.423 324 A N 1.367 124.200 122.820 0.022 0.000 1.948 324 A HA -0.225 4.095 4.320 0.001 0.000 0.220 324 A C 2.216 179.802 177.584 0.004 0.000 1.177 324 A CA 1.548 53.606 52.037 0.036 0.000 0.636 324 A CB -0.567 18.449 19.000 0.027 0.000 0.815 324 A HN 0.289 nan 8.150 nan 0.000 0.449 325 Q N -0.152 119.628 119.800 -0.033 0.000 2.096 325 Q HA -0.089 4.252 4.340 0.001 0.000 0.197 325 Q C 1.881 177.862 176.000 -0.032 0.000 0.964 325 Q CA 1.654 57.422 55.803 -0.060 0.000 0.838 325 Q CB -0.208 28.485 28.738 -0.075 0.000 0.906 325 Q HN 0.712 nan 8.270 nan 0.000 0.444 326 K N -0.271 120.119 120.400 -0.018 0.000 2.283 326 K HA -0.038 4.283 4.320 0.001 0.000 0.202 326 K C 1.154 177.754 176.600 0.001 0.000 1.048 326 K CA 0.726 57.006 56.287 -0.012 0.000 0.948 326 K CB 0.009 32.503 32.500 -0.011 0.000 0.742 326 K HN 0.189 nan 8.250 nan 0.000 0.458 327 G N 0.438 109.249 108.800 0.018 0.000 2.641 327 G HA2 0.217 4.177 3.960 0.001 0.000 0.239 327 G HA3 0.217 4.177 3.960 0.001 0.000 0.239 327 G C -0.633 174.302 174.900 0.057 0.000 1.402 327 G CA -0.448 44.672 45.100 0.034 0.000 1.046 327 G HN -0.056 nan 8.290 nan 0.000 0.565 328 E N -0.943 119.313 120.200 0.093 0.000 2.288 328 E HA 0.332 4.682 4.350 0.001 0.000 0.268 328 E C -1.108 175.691 176.600 0.331 0.000 0.885 328 E CA -0.886 55.609 56.400 0.157 0.000 0.767 328 E CB 2.884 32.648 29.700 0.106 0.000 1.220 328 E HN 0.297 nan 8.360 nan 0.000 0.427 329 I N 1.673 122.451 120.570 0.347 0.000 2.471 329 I HA 0.097 4.268 4.170 0.001 0.000 0.286 329 I C 0.208 176.621 176.117 0.493 0.000 1.079 329 I CA -0.058 61.497 61.300 0.426 0.000 1.398 329 I CB 0.323 38.541 38.000 0.362 0.000 1.403 329 I HN 0.538 nan 8.210 nan 0.000 0.530 330 M N 9.957 129.871 119.600 0.523 0.000 2.284 330 M HA 0.157 4.637 4.480 0.001 0.000 0.351 330 M C -2.104 174.298 176.300 0.170 0.000 1.443 330 M CA -0.808 54.578 55.300 0.143 0.000 1.031 330 M CB 0.236 32.748 32.600 -0.146 0.000 1.893 330 M HN 0.432 nan 8.290 nan 0.000 0.456 331 P HA 0.030 nan 4.420 nan 0.000 0.269 331 P C -0.515 176.717 177.300 -0.112 0.000 1.215 331 P CA -0.036 62.928 63.100 -0.227 0.000 0.780 331 P CB 0.382 31.606 31.700 -0.792 0.000 0.898 332 N N 2.479 121.194 118.700 0.026 0.000 2.236 332 N HA 0.013 4.753 4.740 0.001 0.000 0.196 332 N C 0.719 176.216 175.510 -0.023 0.000 1.114 332 N CA -0.037 53.057 53.050 0.074 0.000 0.859 332 N CB -0.176 38.450 38.487 0.232 0.000 0.982 332 N HN 0.417 nan 8.380 nan 0.000 0.493 333 I N -1.145 119.384 120.570 -0.069 0.000 3.094 333 I HA 0.091 4.262 4.170 0.001 0.000 0.291 333 I C -1.537 174.490 176.117 -0.150 0.000 1.250 333 I CA -1.199 60.059 61.300 -0.070 0.000 1.401 333 I CB 0.056 37.949 38.000 -0.178 0.000 1.343 333 I HN -0.280 nan 8.210 nan 0.000 0.599 334 P HA -0.141 nan 4.420 nan 0.000 0.219 334 P C 1.271 178.525 177.300 -0.077 0.000 1.150 334 P CA 1.002 64.029 63.100 -0.123 0.000 0.814 334 P CB 0.015 31.668 31.700 -0.079 0.000 0.787 335 Q N -1.148 118.579 119.800 -0.122 0.000 2.439 335 Q HA -0.074 4.266 4.340 0.001 0.000 0.211 335 Q C 1.854 177.914 176.000 0.100 0.000 0.978 335 Q CA 1.087 56.848 55.803 -0.070 0.000 0.897 335 Q CB -0.910 27.660 28.738 -0.280 0.000 0.956 335 Q HN 0.053 nan 8.270 nan 0.000 0.483 336 M N -0.801 118.817 119.600 0.030 0.000 2.108 336 M HA -0.159 4.322 4.480 0.001 0.000 0.261 336 M C 1.931 178.325 176.300 0.156 0.000 1.066 336 M CA 1.516 56.853 55.300 0.061 0.000 1.107 336 M CB -1.079 31.468 32.600 -0.089 0.000 1.356 336 M HN 0.154 nan 8.290 nan 0.000 0.406 337 S N 1.035 116.836 115.700 0.169 0.000 2.368 337 S HA -0.197 4.274 4.470 0.001 0.000 0.226 337 S C 2.092 176.898 174.600 0.343 0.000 1.044 337 S CA 1.681 60.023 58.200 0.236 0.000 1.062 337 S CB -0.711 62.607 63.200 0.196 0.000 0.931 337 S HN 0.600 nan 8.310 nan 0.000 0.440 338 A N 1.530 124.528 122.820 0.297 0.000 1.865 338 A HA -0.141 4.179 4.320 0.001 0.000 0.217 338 A C 1.970 179.699 177.584 0.242 0.000 1.191 338 A CA 1.945 54.149 52.037 0.280 0.000 0.623 338 A CB -1.141 17.986 19.000 0.212 0.000 0.826 338 A HN 0.547 nan 8.150 nan 0.000 0.444 339 F N -1.002 118.980 119.950 0.054 0.000 2.154 339 F HA -0.230 4.297 4.527 0.001 0.000 0.301 339 F C 2.009 177.726 175.800 -0.138 0.000 1.087 339 F CA 1.811 59.720 58.000 -0.151 0.000 1.274 339 F CB -0.389 38.328 39.000 -0.472 0.000 1.009 339 F HN 0.427 nan 8.300 nan 0.000 0.485 340 W N -0.582 120.629 121.300 -0.147 0.000 2.380 340 W HA -0.185 4.475 4.660 0.001 0.000 0.317 340 W C 2.480 178.845 176.519 -0.258 0.000 1.196 340 W CA 1.280 58.431 57.345 -0.324 0.000 1.307 340 W CB -1.043 28.297 29.460 -0.200 0.000 1.157 340 W HN 0.003 nan 8.180 nan 0.000 0.483 341 Y N 0.240 120.632 120.300 0.153 0.000 2.151 341 Y HA -0.351 4.200 4.550 0.001 0.000 0.284 341 Y C 2.513 178.417 175.900 0.007 0.000 1.166 341 Y CA 1.514 59.654 58.100 0.065 0.000 1.163 341 Y CB -1.038 37.454 38.460 0.053 0.000 0.974 341 Y HN -0.020 nan 8.280 nan 0.000 0.511 342 A N -0.422 122.470 122.820 0.120 0.000 1.858 342 A HA -0.171 4.149 4.320 0.001 0.000 0.216 342 A C 2.311 179.865 177.584 -0.052 0.000 1.190 342 A CA 2.086 54.132 52.037 0.016 0.000 0.617 342 A CB -1.184 17.804 19.000 -0.020 0.000 0.827 342 A HN 0.242 nan 8.150 nan 0.000 0.443 343 V N 0.088 119.883 119.914 -0.199 0.000 2.667 343 V HA -0.198 3.923 4.120 0.001 0.000 0.252 343 V C 2.537 178.645 176.094 0.024 0.000 1.065 343 V CA 1.887 64.104 62.300 -0.138 0.000 1.083 343 V CB -0.914 30.714 31.823 -0.326 0.000 0.692 343 V HN 0.619 nan 8.190 nan 0.000 0.468 344 R N 0.715 121.247 120.500 0.055 0.000 2.097 344 R HA -0.216 4.124 4.340 0.001 0.000 0.236 344 R C 2.318 178.665 176.300 0.078 0.000 1.135 344 R CA 2.460 58.616 56.100 0.093 0.000 0.934 344 R CB -0.636 29.724 30.300 0.100 0.000 0.846 344 R HN 0.583 nan 8.270 nan 0.000 0.431 345 T N 0.328 114.924 114.554 0.070 0.000 2.881 345 T HA -0.056 4.294 4.350 0.001 0.000 0.270 345 T C 1.841 176.565 174.700 0.041 0.000 1.068 345 T CA 1.061 63.192 62.100 0.053 0.000 1.131 345 T CB -0.218 68.679 68.868 0.048 0.000 0.871 345 T HN 0.440 nan 8.240 nan 0.000 0.479 346 A N 1.354 124.198 122.820 0.040 0.000 1.855 346 A HA 0.010 4.330 4.320 0.001 0.000 0.215 346 A C 2.604 180.213 177.584 0.042 0.000 1.191 346 A CA 1.231 53.289 52.037 0.037 0.000 0.613 346 A CB -1.083 17.940 19.000 0.038 0.000 0.829 346 A HN 0.332 nan 8.150 nan 0.000 0.442 347 V N 0.435 120.387 119.914 0.065 0.000 2.332 347 V HA -0.298 3.822 4.120 0.001 0.000 0.248 347 V C 2.405 178.520 176.094 0.035 0.000 1.055 347 V CA 2.188 64.526 62.300 0.063 0.000 1.038 347 V CB -0.845 31.047 31.823 0.114 0.000 0.651 347 V HN 0.563 nan 8.190 nan 0.000 0.450 348 I N 0.183 120.775 120.570 0.037 0.000 2.086 348 I HA -0.190 3.980 4.170 0.001 0.000 0.233 348 I C 2.373 178.495 176.117 0.008 0.000 1.060 348 I CA 1.717 63.028 61.300 0.018 0.000 1.326 348 I CB -0.866 37.147 38.000 0.022 0.000 1.067 348 I HN 0.236 nan 8.210 nan 0.000 0.398 349 N N 1.301 120.009 118.700 0.013 0.000 2.069 349 N HA -0.251 4.489 4.740 0.001 0.000 0.196 349 N C 1.830 177.340 175.510 0.001 0.000 1.024 349 N CA 1.950 55.004 53.050 0.007 0.000 0.869 349 N CB -0.720 37.773 38.487 0.010 0.000 1.035 349 N HN 0.490 nan 8.380 nan 0.000 0.434 350 A N 0.555 123.377 122.820 0.003 0.000 1.883 350 A HA -0.028 4.292 4.320 0.001 0.000 0.217 350 A C 2.329 179.905 177.584 -0.015 0.000 1.186 350 A CA 2.338 54.373 52.037 -0.004 0.000 0.624 350 A CB -0.950 18.049 19.000 -0.001 0.000 0.822 350 A HN 0.371 nan 8.150 nan 0.000 0.444 351 A N -0.329 122.480 122.820 -0.018 0.000 1.970 351 A HA 0.049 4.369 4.320 0.001 0.000 0.216 351 A C 2.474 180.040 177.584 -0.029 0.000 1.170 351 A CA 1.914 53.932 52.037 -0.032 0.000 0.645 351 A CB -0.753 18.223 19.000 -0.040 0.000 0.816 351 A HN 0.944 nan 8.150 nan 0.000 0.447 352 S N -1.751 113.937 115.700 -0.020 0.000 2.371 352 S HA 0.301 4.771 4.470 0.001 0.000 0.224 352 S C 1.600 176.190 174.600 -0.018 0.000 1.029 352 S CA 1.862 60.051 58.200 -0.019 0.000 0.978 352 S CB -0.175 63.018 63.200 -0.012 0.000 0.833 352 S HN 1.702 nan 8.310 nan 0.000 0.466 353 G N 0.991 109.783 108.800 -0.014 0.000 2.905 353 G HA2 -0.169 3.791 3.960 0.001 0.000 0.196 353 G HA3 -0.169 3.791 3.960 0.001 0.000 0.196 353 G C 1.000 175.896 174.900 -0.008 0.000 1.044 353 G CA 0.218 45.310 45.100 -0.013 0.000 0.778 353 G HN 0.334 nan 8.290 nan 0.000 0.474 354 R N 0.515 121.012 120.500 -0.006 0.000 2.227 354 R HA -0.169 4.171 4.340 0.001 0.000 0.246 354 R C 0.900 177.199 176.300 -0.001 0.000 1.119 354 R CA 2.215 58.313 56.100 -0.003 0.000 0.930 354 R CB -0.354 29.946 30.300 -0.000 0.000 0.912 354 R HN 0.569 nan 8.270 nan 0.000 0.435 355 Q N -0.420 119.380 119.800 0.000 0.000 2.348 355 Q HA 0.241 4.581 4.340 0.001 0.000 0.271 355 Q C -0.415 175.585 176.000 0.000 0.000 1.067 355 Q CA -0.489 55.315 55.803 0.002 0.000 0.839 355 Q CB 2.187 30.928 28.738 0.005 0.000 1.354 355 Q HN 0.209 nan 8.270 nan 0.000 0.447 356 T N -2.607 111.947 114.554 0.001 0.000 2.849 356 T HA 0.200 4.550 4.350 0.001 0.000 0.284 356 T C 1.484 176.185 174.700 0.001 0.000 1.004 356 T CA -0.621 61.479 62.100 -0.000 0.000 1.021 356 T CB 0.670 69.538 68.868 0.001 0.000 1.013 356 T HN 0.367 nan 8.240 nan 0.000 0.527 357 V N 1.371 121.284 119.914 -0.001 0.000 2.233 357 V HA -0.260 3.860 4.120 0.001 0.000 0.252 357 V C 2.364 178.461 176.094 0.005 0.000 1.063 357 V CA 2.448 64.748 62.300 -0.000 0.000 1.032 357 V CB -1.448 30.373 31.823 -0.004 0.000 0.645 357 V HN 0.936 nan 8.190 nan 0.000 0.446 358 D N -0.129 120.275 120.400 0.007 0.000 2.149 358 D HA -0.184 4.457 4.640 0.001 0.000 0.194 358 D C 2.274 178.580 176.300 0.010 0.000 1.001 358 D CA 1.847 55.853 54.000 0.009 0.000 0.849 358 D CB -0.212 40.595 40.800 0.011 0.000 0.939 358 D HN 0.663 nan 8.370 nan 0.000 0.449 359 E N 0.233 120.439 120.200 0.009 0.000 2.047 359 E HA -0.129 4.222 4.350 0.001 0.000 0.191 359 E C 2.216 178.823 176.600 0.011 0.000 0.987 359 E CA 0.919 57.325 56.400 0.010 0.000 0.799 359 E CB -0.154 29.551 29.700 0.008 0.000 0.752 359 E HN 0.264 nan 8.360 nan 0.000 0.449 360 A N 1.573 124.400 122.820 0.011 0.000 1.883 360 A HA -0.173 4.148 4.320 0.001 0.000 0.217 360 A C 2.244 179.838 177.584 0.017 0.000 1.186 360 A CA 1.225 53.270 52.037 0.014 0.000 0.624 360 A CB -0.724 18.284 19.000 0.014 0.000 0.822 360 A HN 0.125 nan 8.150 nan 0.000 0.444 361 L N -0.797 120.436 121.223 0.017 0.000 2.156 361 L HA -0.124 4.216 4.340 0.001 0.000 0.208 361 L C 2.631 179.512 176.870 0.018 0.000 1.095 361 L CA 1.372 56.224 54.840 0.020 0.000 0.770 361 L CB -0.413 41.657 42.059 0.017 0.000 0.914 361 L HN 0.375 nan 8.230 nan 0.000 0.439 362 K N 0.316 120.725 120.400 0.016 0.000 2.147 362 K HA -0.195 4.126 4.320 0.001 0.000 0.205 362 K C 1.343 177.955 176.600 0.019 0.000 1.049 362 K CA 1.516 57.813 56.287 0.017 0.000 0.936 362 K CB 0.024 32.533 32.500 0.016 0.000 0.722 362 K HN 0.244 nan 8.250 nan 0.000 0.446 363 D N 0.074 120.485 120.400 0.018 0.000 2.162 363 D HA -0.016 4.625 4.640 0.001 0.000 0.203 363 D C 1.666 177.979 176.300 0.021 0.000 0.967 363 D CA 1.133 55.144 54.000 0.019 0.000 0.840 363 D CB -0.001 40.809 40.800 0.017 0.000 0.972 363 D HN 0.255 nan 8.370 nan 0.000 0.482 364 A N 0.580 123.410 122.820 0.017 0.000 1.969 364 A HA -0.199 4.121 4.320 0.001 0.000 0.218 364 A C 2.075 179.671 177.584 0.021 0.000 1.169 364 A CA 1.493 53.536 52.037 0.009 0.000 0.635 364 A CB -0.536 18.458 19.000 -0.011 0.000 0.810 364 A HN 0.099 nan 8.150 nan 0.000 0.445 365 Q N 0.126 119.942 119.800 0.026 0.000 2.112 365 Q HA -0.156 4.185 4.340 0.001 0.000 0.206 365 Q C 1.879 177.909 176.000 0.049 0.000 0.987 365 Q CA 2.811 58.633 55.803 0.032 0.000 0.858 365 Q CB -0.861 27.892 28.738 0.025 0.000 0.905 365 Q HN 0.590 nan 8.270 nan 0.000 0.420 366 T N -0.325 114.255 114.554 0.044 0.000 2.866 366 T HA 0.035 4.385 4.350 0.001 0.000 0.250 366 T C 1.367 176.101 174.700 0.058 0.000 1.033 366 T CA 0.965 63.095 62.100 0.050 0.000 1.145 366 T CB -0.356 68.534 68.868 0.038 0.000 0.866 366 T HN 0.476 nan 8.240 nan 0.000 0.434 367 N N 1.500 120.229 118.700 0.049 0.000 2.334 367 N HA -0.083 4.657 4.740 0.001 0.000 0.187 367 N C 1.748 177.307 175.510 0.082 0.000 1.016 367 N CA 0.834 53.916 53.050 0.053 0.000 0.879 367 N CB -0.110 38.401 38.487 0.040 0.000 0.965 367 N HN 0.173 nan 8.380 nan 0.000 0.438 368 S N -0.556 115.201 115.700 0.095 0.000 2.555 368 S HA 0.089 4.559 4.470 0.001 0.000 0.230 368 S C 0.353 175.087 174.600 0.224 0.000 0.978 368 S CA 0.117 58.411 58.200 0.157 0.000 0.934 368 S CB 0.087 63.369 63.200 0.136 0.000 0.766 368 S HN 0.174 nan 8.310 nan 0.000 0.533 369 S N 0.000 115.797 115.700 0.162 0.000 2.498 369 S HA 0.000 4.470 4.470 0.001 0.000 0.327 369 S CA 0.000 58.291 58.200 0.152 0.000 1.107 369 S CB 0.000 63.287 63.200 0.145 0.000 0.593 369 S HN 0.000 nan 8.310 nan 0.000 0.517