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 1knv_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLTNSNCVEE YKENGKTKIR IKPFNALIEL YHHQTPTGSI KENLDKLENY DATA SEQUENCE VKDVVKAKGL AIPTSGAFSN TRGTWFEVMI AIQSWNYRVK RELNDYLIIK DATA SEQUENCE MPNVKTFDFR KIFDNETREK LHQLEKSLLT HKQQVRLITS NPDLLIIRQK DATA SEQUENCE DLIKSEYNLP INKLTHENID VALTLFKDIE GKCKWDSLVA GVGLKTSLRP DATA SEQUENCE DRRLQLVHEG NILKSLFAHL KMRYWNPKAE FKYYGASSEP VSKADDDALQ DATA SEQUENCE TAATHTIVNV NSTPERAVDD IFSLTSFEDI DKMLDQIIKK 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.536 175.510 0.044 0.000 1.280 4 N CA 0.000 53.073 53.050 0.038 0.000 0.885 4 N CB 0.000 38.509 38.487 0.037 0.000 1.341 5 L N 1.790 123.032 121.223 0.031 0.000 2.187 5 L HA -0.106 4.234 4.340 -0.000 0.000 0.213 5 L C 2.043 178.905 176.870 -0.013 0.000 1.100 5 L CA 1.882 56.721 54.840 -0.001 0.000 0.765 5 L CB -0.804 41.239 42.059 -0.027 0.000 0.904 5 L HN 0.616 nan 8.230 nan 0.000 0.437 6 T N -4.810 109.746 114.554 0.002 0.000 3.118 6 T HA -0.080 4.270 4.350 -0.000 0.000 0.260 6 T C 1.238 175.947 174.700 0.014 0.000 1.139 6 T CA 1.012 63.114 62.100 0.003 0.000 1.085 6 T CB -0.350 68.522 68.868 0.006 0.000 0.934 6 T HN 0.368 nan 8.240 nan 0.000 0.518 7 N N 0.640 119.355 118.700 0.026 0.000 2.236 7 N HA 0.215 4.955 4.740 -0.000 0.000 0.196 7 N C 0.391 175.938 175.510 0.061 0.000 1.114 7 N CA -0.226 52.848 53.050 0.041 0.000 0.859 7 N CB 0.510 39.024 38.487 0.046 0.000 0.982 7 N HN 0.260 nan 8.380 nan 0.000 0.493 8 S N 0.314 116.050 115.700 0.059 0.000 2.569 8 S HA 0.079 4.549 4.470 -0.000 0.000 0.274 8 S C 0.732 175.385 174.600 0.089 0.000 1.353 8 S CA 0.002 58.260 58.200 0.096 0.000 1.023 8 S CB 0.374 63.597 63.200 0.039 0.000 0.876 8 S HN 0.236 nan 8.310 nan 0.000 0.540 9 N N 1.207 119.983 118.700 0.127 0.000 2.197 9 N HA 0.086 4.826 4.740 -0.000 0.000 0.228 9 N C 1.041 176.633 175.510 0.138 0.000 1.212 9 N CA 0.259 53.377 53.050 0.114 0.000 0.883 9 N CB -0.091 38.464 38.487 0.113 0.000 1.107 9 N HN 0.708 nan 8.380 nan 0.000 0.519 10 C N -0.783 118.617 119.300 0.167 0.000 2.539 10 C HA 0.339 4.799 4.460 -0.000 0.000 0.271 10 C C 0.720 175.786 174.990 0.128 0.000 1.412 10 C CA -0.445 58.697 59.018 0.207 0.000 1.729 10 C CB -1.325 26.614 27.740 0.332 0.000 1.739 10 C HN -0.086 nan 8.230 nan 0.000 0.570 11 V N 0.580 120.541 119.914 0.077 0.000 2.888 11 V HA 0.549 4.668 4.120 -0.000 0.000 0.309 11 V C -0.791 175.330 176.094 0.046 0.000 1.114 11 V CA -0.322 62.003 62.300 0.042 0.000 0.940 11 V CB 2.007 33.839 31.823 0.014 0.000 1.021 11 V HN 0.396 nan 8.190 nan 0.000 0.426 12 E N 1.370 121.602 120.200 0.053 0.000 2.392 12 E HA 0.577 4.927 4.350 -0.000 0.000 0.269 12 E C -1.343 175.300 176.600 0.071 0.000 0.924 12 E CA -0.760 55.686 56.400 0.077 0.000 0.784 12 E CB 2.999 32.767 29.700 0.114 0.000 1.292 12 E HN 0.752 nan 8.360 nan 0.000 0.447 13 E N 2.099 122.336 120.200 0.060 0.000 2.216 13 E HA 0.261 4.610 4.350 -0.000 0.000 0.260 13 E C -1.728 174.893 176.600 0.034 0.000 0.880 13 E CA -0.476 55.909 56.400 -0.024 0.000 0.765 13 E CB 0.774 30.457 29.700 -0.028 0.000 1.174 13 E HN 0.413 nan 8.360 nan 0.000 0.417 14 Y N 1.012 121.309 120.300 -0.005 0.000 2.598 14 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 14 Y C -0.945 174.954 175.900 -0.002 0.000 1.038 14 Y CA -1.400 56.699 58.100 -0.002 0.000 1.100 14 Y CB 1.020 39.479 38.460 -0.002 0.000 1.281 14 Y HN 0.122 nan 8.280 nan 0.000 0.488 15 K N 2.337 122.844 120.400 0.178 0.000 2.357 15 K HA 0.211 4.531 4.320 -0.000 0.000 0.251 15 K C -0.454 176.257 176.600 0.186 0.000 1.069 15 K CA -0.454 55.889 56.287 0.094 0.000 0.994 15 K CB 1.432 33.969 32.500 0.062 0.000 1.411 15 K HN 0.752 nan 8.250 nan 0.000 0.450 16 E N 1.858 122.194 120.200 0.226 0.000 4.068 16 E HA 0.044 4.394 4.350 -0.000 0.000 0.355 16 E C -0.183 176.479 176.600 0.103 0.000 1.511 16 E CA -0.389 56.146 56.400 0.224 0.000 1.957 16 E CB 0.540 30.390 29.700 0.251 0.000 1.345 16 E HN 0.323 nan 8.360 nan 0.000 0.796 17 N N -0.291 118.453 118.700 0.073 0.000 2.430 17 N HA 0.196 4.936 4.740 -0.000 0.000 0.265 17 N C 0.225 175.754 175.510 0.030 0.000 1.100 17 N CA 0.918 53.995 53.050 0.044 0.000 0.961 17 N CB 1.079 39.587 38.487 0.035 0.000 1.075 17 N HN 0.728 nan 8.380 nan 0.000 0.478 18 G N 3.315 112.127 108.800 0.021 0.000 5.005 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 18 G C 0.015 174.914 174.900 -0.002 0.000 1.536 18 G CA -0.227 44.879 45.100 0.009 0.000 1.060 18 G HN 0.535 nan 8.290 nan 0.000 0.683 19 K N 0.567 120.960 120.400 -0.011 0.000 2.318 19 K HA 0.603 4.923 4.320 -0.000 0.000 0.243 19 K C -0.572 175.989 176.600 -0.065 0.000 1.047 19 K CA 0.130 56.396 56.287 -0.035 0.000 0.937 19 K CB 0.508 32.983 32.500 -0.041 0.000 1.225 19 K HN 0.224 nan 8.250 nan 0.000 0.506 20 T N 1.584 116.079 114.554 -0.099 0.000 2.874 20 T HA 0.184 4.534 4.350 -0.000 0.000 0.321 20 T C -0.561 173.986 174.700 -0.255 0.000 1.075 20 T CA -0.496 61.509 62.100 -0.157 0.000 0.966 20 T CB 0.498 69.302 68.868 -0.105 0.000 1.001 20 T HN 0.310 nan 8.240 nan 0.000 0.476 21 K N 3.693 123.799 120.400 -0.489 0.000 2.130 21 K HA 0.579 4.899 4.320 -0.000 0.000 0.268 21 K C -0.346 175.781 176.600 -0.788 0.000 0.983 21 K CA -0.746 55.171 56.287 -0.616 0.000 0.893 21 K CB 1.243 33.341 32.500 -0.671 0.000 1.066 21 K HN 0.530 nan 8.250 nan 0.000 0.450 22 I N 2.382 122.725 120.570 -0.379 0.000 2.797 22 I HA 0.393 4.563 4.170 -0.000 0.000 0.310 22 I C -0.801 175.302 176.117 -0.023 0.000 0.990 22 I CA -0.747 60.433 61.300 -0.199 0.000 1.228 22 I CB 1.039 38.979 38.000 -0.100 0.000 1.406 22 I HN 0.693 nan 8.210 nan 0.000 0.534 23 R N 6.496 127.047 120.500 0.085 0.000 2.515 23 R HA 0.455 4.795 4.340 -0.000 0.000 0.278 23 R C -1.682 174.626 176.300 0.012 0.000 1.107 23 R CA -0.624 55.555 56.100 0.132 0.000 0.945 23 R CB 1.345 31.849 30.300 0.339 0.000 1.219 23 R HN 0.607 nan 8.270 nan 0.000 0.434 24 I N 4.073 124.589 120.570 -0.091 0.000 2.575 24 I HA 0.160 4.329 4.170 -0.000 0.000 0.285 24 I C 0.241 176.306 176.117 -0.087 0.000 1.085 24 I CA -0.254 60.974 61.300 -0.120 0.000 1.403 24 I CB 0.897 38.736 38.000 -0.269 0.000 1.409 24 I HN 0.316 nan 8.210 nan 0.000 0.557 25 K N 7.847 128.243 120.400 -0.008 0.000 2.459 25 K HA 0.248 4.568 4.320 -0.000 0.000 0.218 25 K C -1.793 174.843 176.600 0.059 0.000 1.067 25 K CA -1.896 54.406 56.287 0.026 0.000 1.045 25 K CB 0.633 33.192 32.500 0.099 0.000 1.623 25 K HN 0.334 nan 8.250 nan 0.000 0.509 26 P HA -0.215 nan 4.420 nan 0.000 0.217 26 P C 1.003 178.440 177.300 0.228 0.000 1.158 26 P CA 1.560 64.580 63.100 -0.133 0.000 0.887 26 P CB 0.073 31.306 31.700 -0.779 0.000 0.792 27 F N 0.335 120.428 119.950 0.239 0.000 2.206 27 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 27 F C 2.360 178.284 175.800 0.206 0.000 1.090 27 F CA 0.920 59.049 58.000 0.214 0.000 1.323 27 F CB -1.658 37.411 39.000 0.115 0.000 1.028 27 F HN -0.073 nan 8.300 nan 0.000 0.492 28 N N 0.424 119.339 118.700 0.360 0.000 2.188 28 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 28 N C 2.092 177.775 175.510 0.288 0.000 1.018 28 N CA 1.213 54.427 53.050 0.273 0.000 0.858 28 N CB -0.625 37.998 38.487 0.228 0.000 0.989 28 N HN 0.261 nan 8.380 nan 0.000 0.426 29 A N 1.461 124.505 122.820 0.374 0.000 1.883 29 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 29 A C 2.398 180.101 177.584 0.198 0.000 1.186 29 A CA 0.966 53.243 52.037 0.400 0.000 0.624 29 A CB -0.763 18.606 19.000 0.615 0.000 0.822 29 A HN 0.188 nan 8.150 nan 0.000 0.444 30 L N -0.497 120.886 121.223 0.267 0.000 1.994 30 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 30 L C 2.544 179.534 176.870 0.201 0.000 1.071 30 L CA 1.544 56.526 54.840 0.237 0.000 0.745 30 L CB -0.565 41.658 42.059 0.272 0.000 0.892 30 L HN 0.390 nan 8.230 nan 0.000 0.431 31 I N -0.381 120.270 120.570 0.134 0.000 2.264 31 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 31 I C 2.395 178.416 176.117 -0.161 0.000 1.111 31 I CA 1.457 62.744 61.300 -0.021 0.000 1.382 31 I CB -0.425 37.566 38.000 -0.014 0.000 1.060 31 I HN 0.342 nan 8.210 nan 0.000 0.418 32 E N 0.734 120.927 120.200 -0.012 0.000 2.072 32 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 32 E C 2.294 178.880 176.600 -0.024 0.000 0.985 32 E CA 1.047 57.492 56.400 0.075 0.000 0.801 32 E CB 0.016 29.808 29.700 0.154 0.000 0.750 32 E HN 0.482 nan 8.360 nan 0.000 0.452 33 L N -0.351 120.703 121.223 -0.281 0.000 2.375 33 L HA -0.020 4.320 4.340 -0.000 0.000 0.215 33 L C 0.211 176.653 176.870 -0.714 0.000 1.108 33 L CA 0.383 54.861 54.840 -0.604 0.000 0.830 33 L CB 0.281 41.822 42.059 -0.863 0.000 0.959 33 L HN 0.138 nan 8.230 nan 0.000 0.457 34 Y N -1.997 118.268 120.300 -0.058 0.000 2.837 34 Y HA 0.222 4.772 4.550 -0.000 0.000 0.356 34 Y C 0.914 176.772 175.900 -0.069 0.000 1.035 34 Y CA -0.601 57.472 58.100 -0.045 0.000 1.165 34 Y CB 0.004 38.413 38.460 -0.084 0.000 1.147 34 Y HN -0.039 nan 8.280 nan 0.000 0.628 35 H N -0.669 118.359 119.070 -0.070 0.000 2.384 35 H HA 0.030 4.586 4.556 -0.000 0.000 0.300 35 H C 0.583 175.623 175.328 -0.481 0.000 1.057 35 H CA 1.564 57.450 56.048 -0.269 0.000 1.370 35 H CB 0.311 29.879 29.762 -0.324 0.000 1.417 35 H HN 0.558 nan 8.280 nan 0.000 0.527 36 H N -0.938 118.210 119.070 0.131 0.000 2.475 36 H HA 0.377 4.932 4.556 -0.000 0.000 0.276 36 H C -0.350 175.003 175.328 0.043 0.000 1.126 36 H CA -0.179 55.909 56.048 0.067 0.000 1.023 36 H CB 0.748 30.535 29.762 0.042 0.000 1.669 36 H HN 0.209 nan 8.280 nan 0.000 0.573 37 Q N 0.293 120.163 119.800 0.117 0.000 2.849 37 Q HA 0.192 4.532 4.340 -0.000 0.000 0.267 37 Q C -1.185 174.866 176.000 0.085 0.000 0.957 37 Q CA -0.684 55.168 55.803 0.081 0.000 0.856 37 Q CB 1.040 29.826 28.738 0.080 0.000 1.740 37 Q HN 0.313 nan 8.270 nan 0.000 0.441 38 T N 0.313 114.857 114.554 -0.017 0.000 2.899 38 T HA 0.667 5.017 4.350 -0.000 0.000 0.284 38 T C -2.391 172.155 174.700 -0.256 0.000 1.004 38 T CA -1.431 60.588 62.100 -0.136 0.000 1.043 38 T CB 0.816 69.597 68.868 -0.145 0.000 1.013 38 T HN 0.391 nan 8.240 nan 0.000 0.518 39 P HA 0.237 nan 4.420 nan 0.000 0.267 39 P C 0.017 176.651 177.300 -1.110 0.000 1.200 39 P CA 0.045 62.709 63.100 -0.727 0.000 0.772 39 P CB 0.310 31.551 31.700 -0.766 0.000 0.855 40 T N -1.764 112.301 114.554 -0.815 0.000 2.812 40 T HA 0.697 5.047 4.350 -0.000 0.000 0.294 40 T C 0.377 174.947 174.700 -0.216 0.000 1.159 40 T CA -0.069 61.628 62.100 -0.673 0.000 1.008 40 T CB 1.469 70.178 68.868 -0.266 0.000 1.289 40 T HN 0.692 nan 8.240 nan 0.000 0.514 41 G N 1.133 109.954 108.800 0.036 0.000 2.550 41 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.277 41 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.277 41 G C 0.267 175.353 174.900 0.311 0.000 1.190 41 G CA 0.154 45.347 45.100 0.155 0.000 0.971 41 G HN 1.819 nan 8.290 nan 0.000 0.559 42 S N 0.233 116.061 115.700 0.213 0.000 2.488 42 S HA 0.420 4.890 4.470 -0.000 0.000 0.278 42 S C 1.978 176.734 174.600 0.259 0.000 1.259 42 S CA 0.228 58.543 58.200 0.192 0.000 1.061 42 S CB 0.124 63.393 63.200 0.116 0.000 0.910 42 S HN 0.604 nan 8.310 nan 0.000 0.491 43 I N 4.343 125.022 120.570 0.181 0.000 2.179 43 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 43 I C 2.485 178.691 176.117 0.150 0.000 1.088 43 I CA 1.029 62.411 61.300 0.137 0.000 1.357 43 I CB -0.295 37.680 38.000 -0.042 0.000 1.051 43 I HN 0.569 nan 8.210 nan 0.000 0.409 44 K N 1.374 121.830 120.400 0.094 0.000 2.063 44 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 44 K C 1.911 178.562 176.600 0.086 0.000 1.048 44 K CA 1.611 57.938 56.287 0.067 0.000 0.928 44 K CB -0.146 32.375 32.500 0.036 0.000 0.713 44 K HN 0.273 nan 8.250 nan 0.000 0.442 45 E N -0.086 120.172 120.200 0.097 0.000 2.038 45 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 45 E C 1.845 178.506 176.600 0.101 0.000 1.000 45 E CA 1.329 57.782 56.400 0.089 0.000 0.803 45 E CB -0.137 29.617 29.700 0.091 0.000 0.750 45 E HN 0.363 nan 8.360 nan 0.000 0.448 46 N N 0.505 119.295 118.700 0.150 0.000 2.166 46 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 46 N C 2.030 177.593 175.510 0.089 0.000 1.019 46 N CA 0.821 53.967 53.050 0.160 0.000 0.856 46 N CB -0.097 38.534 38.487 0.240 0.000 0.993 46 N HN 0.169 nan 8.380 nan 0.000 0.426 47 L N 1.197 122.489 121.223 0.114 0.000 2.005 47 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 47 L C 1.862 178.790 176.870 0.096 0.000 1.072 47 L CA 1.138 56.053 54.840 0.124 0.000 0.744 47 L CB -0.491 41.678 42.059 0.184 0.000 0.895 47 L HN 0.034 nan 8.230 nan 0.000 0.433 48 D N 0.234 120.686 120.400 0.088 0.000 2.092 48 D HA -0.237 4.403 4.640 -0.000 0.000 0.193 48 D C 1.994 178.327 176.300 0.055 0.000 0.994 48 D CA 1.336 55.380 54.000 0.073 0.000 0.828 48 D CB -0.204 40.626 40.800 0.051 0.000 0.963 48 D HN 0.233 nan 8.370 nan 0.000 0.450 49 K N 0.733 121.154 120.400 0.034 0.000 2.015 49 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 49 K C 2.379 178.974 176.600 -0.008 0.000 1.052 49 K CA 1.173 57.468 56.287 0.012 0.000 0.937 49 K CB -0.385 32.113 32.500 -0.004 0.000 0.719 49 K HN 0.073 nan 8.250 nan 0.000 0.446 50 L N 0.807 121.952 121.223 -0.130 0.000 2.042 50 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 50 L C 2.788 179.625 176.870 -0.055 0.000 1.076 50 L CA 1.842 56.474 54.840 -0.345 0.000 0.749 50 L CB -0.478 40.885 42.059 -1.160 0.000 0.893 50 L HN 0.455 nan 8.230 nan 0.000 0.432 51 E N 0.129 120.400 120.200 0.118 0.000 2.051 51 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 51 E C 1.918 178.700 176.600 0.303 0.000 0.991 51 E CA 1.457 58.110 56.400 0.422 0.000 0.799 51 E CB 0.076 29.981 29.700 0.343 0.000 0.748 51 E HN 0.475 nan 8.360 nan 0.000 0.449 52 N N -0.059 118.739 118.700 0.165 0.000 2.188 52 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 52 N C 1.700 177.309 175.510 0.164 0.000 1.018 52 N CA 1.068 54.189 53.050 0.118 0.000 0.858 52 N CB -0.636 37.894 38.487 0.072 0.000 0.989 52 N HN 0.313 nan 8.380 nan 0.000 0.426 53 Y N 2.342 122.678 120.300 0.060 0.000 2.114 53 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 53 Y C 2.260 178.229 175.900 0.114 0.000 1.165 53 Y CA 1.271 59.403 58.100 0.054 0.000 1.148 53 Y CB -0.567 37.898 38.460 0.009 0.000 0.972 53 Y HN -0.200 nan 8.280 nan 0.000 0.504 54 V N 0.971 120.987 119.914 0.171 0.000 2.255 54 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 54 V C 2.354 178.510 176.094 0.103 0.000 1.051 54 V CA 2.475 64.850 62.300 0.127 0.000 1.018 54 V CB -0.697 31.362 31.823 0.394 0.000 0.641 54 V HN 0.362 nan 8.190 nan 0.000 0.445 55 K N -0.199 120.330 120.400 0.214 0.000 2.074 55 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 55 K C 1.886 178.514 176.600 0.046 0.000 1.048 55 K CA 1.929 58.311 56.287 0.157 0.000 0.926 55 K CB -0.385 32.169 32.500 0.091 0.000 0.713 55 K HN 0.484 nan 8.250 nan 0.000 0.444 56 D N 0.371 120.770 120.400 -0.003 0.000 2.097 56 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 56 D C 2.000 178.249 176.300 -0.085 0.000 0.989 56 D CA 0.895 54.872 54.000 -0.038 0.000 0.827 56 D CB -0.362 40.416 40.800 -0.036 0.000 0.966 56 D HN -0.078 nan 8.370 nan 0.000 0.456 57 V N 0.689 120.490 119.914 -0.189 0.000 2.332 57 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 57 V C 2.627 178.675 176.094 -0.077 0.000 1.055 57 V CA 1.094 63.280 62.300 -0.191 0.000 1.038 57 V CB -0.528 31.103 31.823 -0.321 0.000 0.651 57 V HN 0.070 nan 8.190 nan 0.000 0.450 58 V N -0.402 119.493 119.914 -0.032 0.000 2.407 58 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 58 V C 2.438 178.534 176.094 0.003 0.000 1.055 58 V CA 2.014 64.317 62.300 0.005 0.000 1.049 58 V CB -0.687 31.169 31.823 0.055 0.000 0.662 58 V HN 0.549 nan 8.190 nan 0.000 0.455 59 K N 0.188 120.589 120.400 0.002 0.000 2.025 59 K HA -0.091 4.228 4.320 -0.000 0.000 0.207 59 K C 2.350 178.946 176.600 -0.007 0.000 1.049 59 K CA 1.444 57.731 56.287 0.001 0.000 0.933 59 K CB -0.451 32.050 32.500 0.002 0.000 0.714 59 K HN 0.450 nan 8.250 nan 0.000 0.438 60 A N 1.949 124.759 122.820 -0.017 0.000 1.940 60 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 60 A C 1.813 179.390 177.584 -0.012 0.000 1.176 60 A CA 1.484 53.511 52.037 -0.016 0.000 0.631 60 A CB -0.222 18.763 19.000 -0.025 0.000 0.814 60 A HN 0.116 nan 8.150 nan 0.000 0.446 61 K N -1.240 119.151 120.400 -0.015 0.000 2.365 61 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 61 K C 1.164 177.760 176.600 -0.006 0.000 1.045 61 K CA 0.754 57.035 56.287 -0.009 0.000 0.962 61 K CB -0.550 31.944 32.500 -0.010 0.000 0.759 61 K HN 0.831 nan 8.250 nan 0.000 0.469 62 G N 2.089 110.886 108.800 -0.005 0.000 2.295 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 62 G C -0.042 174.855 174.900 -0.005 0.000 1.055 62 G CA 0.250 45.348 45.100 -0.003 0.000 0.922 62 G HN 0.176 nan 8.290 nan 0.000 0.503 63 L N -0.859 120.361 121.223 -0.004 0.000 2.298 63 L HA 0.867 5.207 4.340 -0.000 0.000 0.268 63 L C 1.166 178.034 176.870 -0.003 0.000 1.010 63 L CA -0.974 53.860 54.840 -0.010 0.000 0.812 63 L CB 1.223 43.273 42.059 -0.015 0.000 1.331 63 L HN 0.295 nan 8.230 nan 0.000 0.450 64 A N 0.674 123.486 122.820 -0.013 0.000 2.466 64 A HA 0.353 4.673 4.320 -0.000 0.000 0.238 64 A C -0.176 177.420 177.584 0.021 0.000 1.074 64 A CA -0.116 51.919 52.037 -0.004 0.000 0.774 64 A CB -0.256 18.730 19.000 -0.024 0.000 1.015 64 A HN 0.532 nan 8.150 nan 0.000 0.498 65 I N 2.931 123.531 120.570 0.050 0.000 2.396 65 I HA 0.177 4.346 4.170 -0.000 0.000 0.289 65 I C -1.836 174.359 176.117 0.130 0.000 1.056 65 I CA -1.499 59.871 61.300 0.115 0.000 1.365 65 I CB 0.802 38.873 38.000 0.118 0.000 1.407 65 I HN 0.448 nan 8.210 nan 0.000 0.509 66 P HA 0.054 nan 4.420 nan 0.000 0.269 66 P C -0.150 177.268 177.300 0.195 0.000 1.209 66 P CA -0.373 62.739 63.100 0.020 0.000 0.776 66 P CB 0.269 31.776 31.700 -0.322 0.000 0.876 67 T N -1.289 113.329 114.554 0.106 0.000 2.906 67 T HA 0.005 4.355 4.350 -0.000 0.000 0.320 67 T C 1.444 176.311 174.700 0.279 0.000 1.088 67 T CA 0.245 62.434 62.100 0.147 0.000 1.120 67 T CB 0.056 68.966 68.868 0.072 0.000 1.000 67 T HN 0.424 nan 8.240 nan 0.000 0.550 68 S N 1.833 117.668 115.700 0.225 0.000 2.400 68 S HA -0.037 4.433 4.470 -0.000 0.000 0.232 68 S C 2.303 177.019 174.600 0.194 0.000 1.025 68 S CA 0.889 59.223 58.200 0.223 0.000 0.993 68 S CB -1.337 61.912 63.200 0.082 0.000 0.808 68 S HN 1.057 nan 8.310 nan 0.000 0.478 69 G N 1.531 110.401 108.800 0.116 0.000 2.402 69 G HA2 0.093 4.052 3.960 -0.000 0.000 0.216 69 G HA3 0.093 4.052 3.960 -0.000 0.000 0.216 69 G C 1.692 176.622 174.900 0.050 0.000 1.162 69 G CA 0.758 45.899 45.100 0.068 0.000 0.777 69 G HN 0.783 nan 8.290 nan 0.000 0.539 70 A N 0.367 123.206 122.820 0.032 0.000 1.908 70 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 70 A C 2.176 179.685 177.584 -0.125 0.000 1.181 70 A CA 1.344 53.335 52.037 -0.077 0.000 0.627 70 A CB -0.549 18.366 19.000 -0.140 0.000 0.818 70 A HN 0.315 nan 8.150 nan 0.000 0.445 71 F N -0.274 119.654 119.950 -0.038 0.000 2.146 71 F HA -0.119 4.408 4.527 0.000 0.000 0.298 71 F C 2.960 178.735 175.800 -0.041 0.000 1.096 71 F CA 1.564 59.546 58.000 -0.030 0.000 1.275 71 F CB -0.345 38.674 39.000 0.032 0.000 1.008 71 F HN 0.228 nan 8.300 nan 0.000 0.480 72 S N 0.011 115.812 115.700 0.168 0.000 2.383 72 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 72 S C 2.010 176.618 174.600 0.013 0.000 1.030 72 S CA 1.554 59.803 58.200 0.081 0.000 1.002 72 S CB -0.329 62.905 63.200 0.056 0.000 0.829 72 S HN 0.322 nan 8.310 nan 0.000 0.467 73 N N 0.644 119.325 118.700 -0.032 0.000 2.171 73 N HA -0.014 4.725 4.740 -0.000 0.000 0.184 73 N C 1.756 177.161 175.510 -0.174 0.000 1.021 73 N CA 1.599 54.599 53.050 -0.082 0.000 0.854 73 N CB -1.061 37.372 38.487 -0.091 0.000 0.994 73 N HN 0.360 nan 8.380 nan 0.000 0.426 74 T N 0.847 115.226 114.554 -0.291 0.000 2.867 74 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 74 T C 1.903 176.244 174.700 -0.599 0.000 1.057 74 T CA 0.650 62.384 62.100 -0.609 0.000 1.136 74 T CB 0.131 68.489 68.868 -0.850 0.000 0.874 74 T HN 0.246 nan 8.240 nan 0.000 0.466 75 R N 0.549 120.947 120.500 -0.169 0.000 2.096 75 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 75 R C 2.650 179.042 176.300 0.153 0.000 1.127 75 R CA 1.448 57.648 56.100 0.166 0.000 0.968 75 R CB -0.549 29.861 30.300 0.182 0.000 0.861 75 R HN 0.445 nan 8.270 nan 0.000 0.440 76 G N -0.835 107.991 108.800 0.043 0.000 2.402 76 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 76 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 76 G C 1.287 176.263 174.900 0.127 0.000 1.162 76 G CA 1.109 46.275 45.100 0.110 0.000 0.777 76 G HN 0.315 nan 8.290 nan 0.000 0.539 77 T N 0.194 114.723 114.554 -0.041 0.000 2.708 77 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 77 T C 2.013 176.752 174.700 0.065 0.000 1.037 77 T CA 1.148 63.196 62.100 -0.087 0.000 1.146 77 T CB -0.200 68.457 68.868 -0.351 0.000 0.865 77 T HN 0.404 nan 8.240 nan 0.000 0.435 78 W N 0.724 122.058 121.300 0.055 0.000 2.358 78 W HA 0.062 4.722 4.660 -0.000 0.000 0.303 78 W C 2.112 178.721 176.519 0.150 0.000 1.208 78 W CA -0.250 57.150 57.345 0.092 0.000 1.274 78 W CB -1.509 28.018 29.460 0.112 0.000 1.138 78 W HN 0.201 nan 8.180 nan 0.000 0.515 79 F N 1.631 121.724 119.950 0.238 0.000 2.069 79 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 79 F C 2.214 178.055 175.800 0.068 0.000 1.113 79 F CA 2.288 60.353 58.000 0.110 0.000 1.214 79 F CB -0.775 38.268 39.000 0.072 0.000 0.978 79 F HN -0.094 nan 8.300 nan 0.000 0.474 80 E N -0.315 119.944 120.200 0.098 0.000 2.038 80 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 80 E C 2.290 178.883 176.600 -0.011 0.000 1.000 80 E CA 1.972 58.351 56.400 -0.035 0.000 0.803 80 E CB -0.506 29.232 29.700 0.062 0.000 0.750 80 E HN 0.288 nan 8.360 nan 0.000 0.448 81 V N 1.117 121.096 119.914 0.108 0.000 2.295 81 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 81 V C 2.299 178.446 176.094 0.088 0.000 1.049 81 V CA 1.820 64.208 62.300 0.147 0.000 1.024 81 V CB -0.441 31.560 31.823 0.296 0.000 0.648 81 V HN 0.339 nan 8.190 nan 0.000 0.447 82 M N -0.872 118.783 119.600 0.091 0.000 2.159 82 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 82 M C 2.154 178.470 176.300 0.028 0.000 1.063 82 M CA 1.957 57.314 55.300 0.095 0.000 1.110 82 M CB -0.479 32.223 32.600 0.170 0.000 1.374 82 M HN 0.286 nan 8.290 nan 0.000 0.411 83 I N -0.038 120.446 120.570 -0.143 0.000 2.439 83 I HA -0.191 3.978 4.170 -0.000 0.000 0.251 83 I C 2.675 178.731 176.117 -0.100 0.000 1.139 83 I CA 0.873 62.038 61.300 -0.226 0.000 1.438 83 I CB -0.513 37.225 38.000 -0.437 0.000 1.085 83 I HN 0.231 nan 8.210 nan 0.000 0.427 84 A N 1.192 123.987 122.820 -0.043 0.000 1.930 84 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 84 A C 2.205 179.839 177.584 0.082 0.000 1.175 84 A CA 1.223 53.272 52.037 0.020 0.000 0.627 84 A CB -0.426 18.598 19.000 0.040 0.000 0.815 84 A HN 0.268 nan 8.150 nan 0.000 0.443 85 I N -0.357 120.253 120.570 0.067 0.000 2.286 85 I HA -0.169 4.000 4.170 -0.000 0.000 0.245 85 I C 2.599 178.804 176.117 0.146 0.000 1.104 85 I CA 1.101 62.449 61.300 0.081 0.000 1.397 85 I CB -1.402 36.606 38.000 0.013 0.000 1.072 85 I HN 0.345 nan 8.210 nan 0.000 0.417 86 Q N 0.826 120.705 119.800 0.133 0.000 2.030 86 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 86 Q C 2.483 178.575 176.000 0.154 0.000 0.986 86 Q CA 1.845 57.742 55.803 0.156 0.000 0.843 86 Q CB -0.398 28.421 28.738 0.135 0.000 0.904 86 Q HN 0.416 nan 8.270 nan 0.000 0.420 87 S N 0.426 116.177 115.700 0.084 0.000 2.370 87 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 87 S C 1.305 176.011 174.600 0.176 0.000 1.033 87 S CA 1.092 59.336 58.200 0.073 0.000 1.011 87 S CB -0.420 62.768 63.200 -0.018 0.000 0.852 87 S HN 0.536 nan 8.310 nan 0.000 0.457 88 W N 2.842 124.152 121.300 0.017 0.000 2.333 88 W HA -0.142 4.518 4.660 -0.000 0.000 0.316 88 W C 1.560 178.100 176.519 0.035 0.000 1.215 88 W CA 1.583 58.932 57.345 0.007 0.000 1.278 88 W CB -1.049 28.400 29.460 -0.018 0.000 1.154 88 W HN 0.387 nan 8.180 nan 0.000 0.486 89 N N -0.930 118.009 118.700 0.398 0.000 2.244 89 N HA -0.245 4.495 4.740 -0.000 0.000 0.183 89 N C 1.764 177.353 175.510 0.132 0.000 1.016 89 N CA 1.379 54.587 53.050 0.263 0.000 0.866 89 N CB -0.725 37.891 38.487 0.214 0.000 0.980 89 N HN 0.153 nan 8.380 nan 0.000 0.430 90 Y N 2.109 122.420 120.300 0.017 0.000 2.145 90 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 90 Y C 2.513 178.368 175.900 -0.075 0.000 1.145 90 Y CA 1.372 59.450 58.100 -0.036 0.000 1.148 90 Y CB -0.123 38.301 38.460 -0.060 0.000 0.981 90 Y HN -0.130 nan 8.280 nan 0.000 0.507 91 R N -0.180 120.306 120.500 -0.024 0.000 2.091 91 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 91 R C 1.985 178.163 176.300 -0.203 0.000 1.136 91 R CA 1.928 57.939 56.100 -0.148 0.000 0.959 91 R CB -0.497 29.718 30.300 -0.141 0.000 0.856 91 R HN 0.383 nan 8.270 nan 0.000 0.437 92 V N 2.368 122.186 119.914 -0.160 0.000 2.244 92 V HA -0.283 3.837 4.120 -0.000 0.000 0.244 92 V C 2.391 178.417 176.094 -0.113 0.000 1.042 92 V CA 2.304 64.538 62.300 -0.111 0.000 1.006 92 V CB -0.624 31.181 31.823 -0.030 0.000 0.641 92 V HN 0.498 nan 8.190 nan 0.000 0.446 93 K N 0.041 120.369 120.400 -0.121 0.000 2.209 93 K HA -0.155 4.164 4.320 -0.000 0.000 0.204 93 K C 2.049 178.534 176.600 -0.191 0.000 1.048 93 K CA 1.245 57.457 56.287 -0.125 0.000 0.940 93 K CB -0.252 32.192 32.500 -0.093 0.000 0.729 93 K HN 0.240 nan 8.250 nan 0.000 0.451 94 R N 1.049 121.355 120.500 -0.322 0.000 2.275 94 R HA 0.043 4.383 4.340 -0.000 0.000 0.199 94 R C -0.173 175.996 176.300 -0.220 0.000 0.989 94 R CA 0.423 56.313 56.100 -0.350 0.000 1.016 94 R CB -0.189 29.721 30.300 -0.650 0.000 0.918 94 R HN 0.421 nan 8.270 nan 0.000 0.473 95 E N 0.559 120.657 120.200 -0.172 0.000 2.389 95 E HA -0.191 4.159 4.350 -0.000 0.000 0.243 95 E C -0.861 175.692 176.600 -0.078 0.000 1.154 95 E CA 0.158 56.497 56.400 -0.103 0.000 0.723 95 E CB -1.634 28.020 29.700 -0.076 0.000 1.261 95 E HN 0.265 nan 8.360 nan 0.000 0.390 96 L N 1.345 122.512 121.223 -0.094 0.000 2.387 96 L HA 0.125 4.465 4.340 -0.000 0.000 0.267 96 L C 1.655 178.562 176.870 0.062 0.000 1.197 96 L CA -0.289 54.552 54.840 0.001 0.000 1.070 96 L CB -0.072 41.952 42.059 -0.057 0.000 1.349 96 L HN 0.164 nan 8.230 nan 0.000 0.422 97 N N 1.397 120.124 118.700 0.046 0.000 2.069 97 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 97 N C 1.200 176.732 175.510 0.037 0.000 1.031 97 N CA 1.787 54.853 53.050 0.027 0.000 0.852 97 N CB 0.235 38.726 38.487 0.008 0.000 1.018 97 N HN 0.438 nan 8.380 nan 0.000 0.423 98 D N -1.384 119.044 120.400 0.046 0.000 2.363 98 D HA -0.052 4.588 4.640 -0.000 0.000 0.220 98 D C -0.210 176.002 176.300 -0.146 0.000 0.994 98 D CA 0.478 54.439 54.000 -0.065 0.000 0.890 98 D CB -0.021 40.690 40.800 -0.148 0.000 0.906 98 D HN 0.390 nan 8.370 nan 0.000 0.530 99 Y N -0.093 120.191 120.300 -0.028 0.000 2.453 99 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 99 Y C 0.415 176.281 175.900 -0.056 0.000 1.186 99 Y CA -0.734 57.349 58.100 -0.028 0.000 1.200 99 Y CB 1.657 40.107 38.460 -0.017 0.000 1.247 99 Y HN -0.335 nan 8.280 nan 0.000 0.482 100 L N 3.450 124.738 121.223 0.110 0.000 2.436 100 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 100 L C -1.310 175.570 176.870 0.018 0.000 0.974 100 L CA -0.602 54.227 54.840 -0.020 0.000 0.826 100 L CB 2.171 44.188 42.059 -0.071 0.000 1.291 100 L HN 0.544 nan 8.230 nan 0.000 0.406 101 I N 4.696 125.249 120.570 -0.029 0.000 2.428 101 I HA 0.375 4.545 4.170 -0.000 0.000 0.279 101 I C -0.371 175.744 176.117 -0.003 0.000 1.040 101 I CA -0.208 61.091 61.300 -0.002 0.000 1.171 101 I CB 1.122 39.113 38.000 -0.016 0.000 1.312 101 I HN 0.374 nan 8.210 nan 0.000 0.470 102 I N 5.756 126.339 120.570 0.021 0.000 2.353 102 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 102 I C 0.361 176.515 176.117 0.061 0.000 0.992 102 I CA -0.622 60.704 61.300 0.042 0.000 1.268 102 I CB 1.224 39.254 38.000 0.049 0.000 1.387 102 I HN 0.486 nan 8.210 nan 0.000 0.478 103 K N 7.436 127.880 120.400 0.073 0.000 2.276 103 K HA 0.374 4.694 4.320 -0.000 0.000 0.285 103 K C -0.720 175.903 176.600 0.038 0.000 1.062 103 K CA -0.566 55.755 56.287 0.057 0.000 0.918 103 K CB 0.670 33.208 32.500 0.063 0.000 1.055 103 K HN 0.501 nan 8.250 nan 0.000 0.477 104 M N 5.964 125.563 119.600 -0.002 0.000 2.318 104 M HA 0.329 4.808 4.480 -0.000 0.000 0.347 104 M C -1.930 174.284 176.300 -0.143 0.000 1.175 104 M CA -2.492 52.738 55.300 -0.116 0.000 1.075 104 M CB 0.759 33.364 32.600 0.007 0.000 1.614 104 M HN 0.571 nan 8.290 nan 0.000 0.456 105 P HA 0.169 nan 4.420 nan 0.000 0.297 105 P C -0.778 176.484 177.300 -0.064 0.000 1.303 105 P CA -0.497 62.500 63.100 -0.171 0.000 0.753 105 P CB 0.349 31.879 31.700 -0.284 0.000 1.281 106 N N -0.681 118.014 118.700 -0.008 0.000 2.424 106 N HA -0.014 4.726 4.740 -0.000 0.000 0.257 106 N C 1.395 176.928 175.510 0.039 0.000 1.250 106 N CA -0.206 52.858 53.050 0.023 0.000 0.946 106 N CB 0.290 38.794 38.487 0.029 0.000 1.175 106 N HN 0.228 nan 8.380 nan 0.000 0.477 107 V N -1.404 118.538 119.914 0.047 0.000 2.324 107 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 107 V C 2.109 178.230 176.094 0.046 0.000 1.060 107 V CA 1.455 63.786 62.300 0.052 0.000 1.042 107 V CB -0.797 31.051 31.823 0.043 0.000 0.650 107 V HN 0.524 nan 8.190 nan 0.000 0.450 108 K N 0.452 120.877 120.400 0.041 0.000 2.209 108 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 108 K C 2.238 178.875 176.600 0.060 0.000 1.048 108 K CA 1.869 58.181 56.287 0.041 0.000 0.940 108 K CB -0.819 31.701 32.500 0.034 0.000 0.729 108 K HN 0.688 nan 8.250 nan 0.000 0.451 109 T N -0.444 114.154 114.554 0.074 0.000 2.894 109 T HA -0.007 4.343 4.350 -0.000 0.000 0.258 109 T C 0.102 174.926 174.700 0.206 0.000 1.043 109 T CA 0.615 62.783 62.100 0.113 0.000 1.141 109 T CB 0.006 68.923 68.868 0.082 0.000 0.873 109 T HN 0.115 nan 8.240 nan 0.000 0.449 110 F N 1.654 121.572 119.950 -0.054 0.000 2.722 110 F HA 0.342 4.869 4.527 -0.000 0.000 0.336 110 F C -1.730 174.052 175.800 -0.031 0.000 1.216 110 F CA -1.642 56.328 58.000 -0.051 0.000 1.065 110 F CB 1.277 40.144 39.000 -0.222 0.000 1.325 110 F HN -0.220 nan 8.300 nan 0.000 0.524 111 D N 5.067 125.261 120.400 -0.344 0.000 2.348 111 D HA 0.024 4.664 4.640 -0.000 0.000 0.253 111 D C 1.183 177.290 176.300 -0.321 0.000 1.161 111 D CA 0.162 54.030 54.000 -0.220 0.000 0.876 111 D CB 0.580 41.287 40.800 -0.154 0.000 1.160 111 D HN 0.544 nan 8.370 nan 0.000 0.459 112 F N 5.063 124.923 119.950 -0.150 0.000 2.063 112 F HA -0.347 4.180 4.527 -0.000 0.000 0.297 112 F C 2.014 177.699 175.800 -0.191 0.000 1.099 112 F CA 2.053 60.000 58.000 -0.090 0.000 1.220 112 F CB -0.033 38.950 39.000 -0.029 0.000 0.972 112 F HN 0.478 nan 8.300 nan 0.000 0.487 113 R N 0.233 120.616 120.500 -0.195 0.000 2.154 113 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 113 R C 2.036 178.175 176.300 -0.268 0.000 1.155 113 R CA 1.867 57.885 56.100 -0.138 0.000 0.979 113 R CB -0.580 29.777 30.300 0.095 0.000 0.869 113 R HN 0.344 nan 8.270 nan 0.000 0.452 114 K N 0.994 121.178 120.400 -0.360 0.000 2.442 114 K HA -0.136 4.184 4.320 -0.000 0.000 0.200 114 K C 2.007 178.516 176.600 -0.151 0.000 1.045 114 K CA 1.209 57.306 56.287 -0.316 0.000 0.937 114 K CB -0.295 31.782 32.500 -0.705 0.000 0.757 114 K HN 0.473 nan 8.250 nan 0.000 0.474 115 I N -2.566 117.818 120.570 -0.310 0.000 2.761 115 I HA -0.002 4.168 4.170 -0.000 0.000 0.261 115 I C 0.448 176.418 176.117 -0.246 0.000 1.198 115 I CA 0.190 61.353 61.300 -0.228 0.000 1.482 115 I CB -0.145 37.592 38.000 -0.438 0.000 1.100 115 I HN -0.206 nan 8.210 nan 0.000 0.445 116 F N 3.478 123.386 119.950 -0.069 0.000 2.450 116 F HA 0.138 4.665 4.527 -0.000 0.000 0.339 116 F C 1.056 176.865 175.800 0.016 0.000 1.146 116 F CA -1.170 56.818 58.000 -0.019 0.000 1.267 116 F CB 0.280 39.263 39.000 -0.029 0.000 1.178 116 F HN 0.164 nan 8.300 nan 0.000 0.585 117 D N 0.424 120.986 120.400 0.270 0.000 2.393 117 D HA -0.023 4.617 4.640 -0.000 0.000 0.246 117 D C 0.636 177.022 176.300 0.143 0.000 1.275 117 D CA -0.396 53.703 54.000 0.166 0.000 0.979 117 D CB 0.128 41.015 40.800 0.144 0.000 1.101 117 D HN 0.468 nan 8.370 nan 0.000 0.505 118 N N -0.587 118.176 118.700 0.106 0.000 2.120 118 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 118 N C 1.483 177.035 175.510 0.069 0.000 1.024 118 N CA 1.746 54.846 53.050 0.084 0.000 0.852 118 N CB -0.097 38.434 38.487 0.073 0.000 1.003 118 N HN 0.629 nan 8.380 nan 0.000 0.424 119 E N -1.095 119.159 120.200 0.090 0.000 2.058 119 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 119 E C 1.272 177.911 176.600 0.064 0.000 0.997 119 E CA 1.692 58.145 56.400 0.089 0.000 0.801 119 E CB -0.128 29.667 29.700 0.159 0.000 0.746 119 E HN 0.376 nan 8.360 nan 0.000 0.450 120 T N 0.342 114.951 114.554 0.092 0.000 2.812 120 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 120 T C 1.792 176.415 174.700 -0.127 0.000 1.042 120 T CA 0.927 63.014 62.100 -0.021 0.000 1.140 120 T CB -0.136 68.658 68.868 -0.123 0.000 0.870 120 T HN 0.179 nan 8.240 nan 0.000 0.445 121 R N 1.107 121.561 120.500 -0.076 0.000 2.105 121 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 121 R C 2.456 178.515 176.300 -0.402 0.000 1.135 121 R CA 1.397 57.344 56.100 -0.255 0.000 0.967 121 R CB -0.232 29.982 30.300 -0.144 0.000 0.861 121 R HN 0.539 nan 8.270 nan 0.000 0.442 122 E N 0.677 120.796 120.200 -0.135 0.000 2.077 122 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 122 E C 1.909 178.464 176.600 -0.074 0.000 0.989 122 E CA 1.153 57.531 56.400 -0.036 0.000 0.800 122 E CB 0.079 29.782 29.700 0.005 0.000 0.746 122 E HN 0.291 nan 8.360 nan 0.000 0.452 123 K N 0.406 120.729 120.400 -0.127 0.000 2.097 123 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 123 K C 2.188 178.727 176.600 -0.103 0.000 1.049 123 K CA 0.861 57.067 56.287 -0.135 0.000 0.933 123 K CB -0.053 32.306 32.500 -0.234 0.000 0.717 123 K HN 0.142 nan 8.250 nan 0.000 0.442 124 L N 0.186 121.307 121.223 -0.170 0.000 2.072 124 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 124 L C 2.367 179.186 176.870 -0.085 0.000 1.079 124 L CA 0.926 55.664 54.840 -0.169 0.000 0.752 124 L CB -0.592 41.351 42.059 -0.194 0.000 0.906 124 L HN 0.253 nan 8.230 nan 0.000 0.436 125 H N -0.365 118.687 119.070 -0.030 0.000 2.421 125 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 125 H C 2.215 177.527 175.328 -0.027 0.000 1.087 125 H CA 1.083 57.118 56.048 -0.022 0.000 1.330 125 H CB -0.097 29.659 29.762 -0.011 0.000 1.388 125 H HN 0.324 nan 8.280 nan 0.000 0.526 126 Q N 0.818 120.667 119.800 0.082 0.000 2.046 126 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 126 Q C 2.454 178.465 176.000 0.019 0.000 0.975 126 Q CA 0.913 56.739 55.803 0.038 0.000 0.836 126 Q CB -0.387 28.356 28.738 0.009 0.000 0.896 126 Q HN 0.408 nan 8.270 nan 0.000 0.428 127 L N 1.264 122.478 121.223 -0.017 0.000 2.046 127 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 127 L C 2.219 179.059 176.870 -0.051 0.000 1.077 127 L CA 2.200 57.000 54.840 -0.066 0.000 0.747 127 L CB -0.625 41.267 42.059 -0.278 0.000 0.896 127 L HN 0.258 nan 8.230 nan 0.000 0.432 128 E N -0.474 119.712 120.200 -0.024 0.000 2.106 128 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 128 E C 2.205 178.819 176.600 0.023 0.000 0.984 128 E CA 1.220 57.623 56.400 0.005 0.000 0.806 128 E CB -0.066 29.666 29.700 0.053 0.000 0.750 128 E HN 0.565 nan 8.360 nan 0.000 0.458 129 K N 0.327 120.747 120.400 0.034 0.000 2.103 129 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 129 K C 2.285 178.913 176.600 0.046 0.000 1.052 129 K CA 1.336 57.642 56.287 0.030 0.000 0.945 129 K CB -0.080 32.433 32.500 0.022 0.000 0.722 129 K HN 0.113 nan 8.250 nan 0.000 0.443 130 S N 1.011 116.744 115.700 0.054 0.000 2.368 130 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 130 S C 2.048 176.748 174.600 0.168 0.000 1.030 130 S CA 1.007 59.267 58.200 0.100 0.000 0.999 130 S CB -0.624 62.629 63.200 0.089 0.000 0.844 130 S HN 0.306 nan 8.310 nan 0.000 0.459 131 L N 0.841 122.108 121.223 0.072 0.000 1.976 131 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 131 L C 2.699 179.620 176.870 0.085 0.000 1.071 131 L CA 1.499 56.354 54.840 0.025 0.000 0.746 131 L CB -0.724 41.318 42.059 -0.028 0.000 0.890 131 L HN 0.311 nan 8.230 nan 0.000 0.432 132 L N -0.588 120.672 121.223 0.062 0.000 2.349 132 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 132 L C 0.734 177.654 176.870 0.083 0.000 1.130 132 L CA 0.716 55.590 54.840 0.057 0.000 0.791 132 L CB -0.660 41.417 42.059 0.030 0.000 0.918 132 L HN 0.252 nan 8.230 nan 0.000 0.444 133 T N -0.620 114.008 114.554 0.123 0.000 3.465 133 T HA 0.320 4.670 4.350 -0.000 0.000 0.323 133 T C -0.719 173.995 174.700 0.023 0.000 1.774 133 T CA -0.176 61.961 62.100 0.062 0.000 1.348 133 T CB -0.251 68.617 68.868 -0.001 0.000 1.147 133 T HN 0.147 nan 8.240 nan 0.000 0.778 134 H N -0.530 118.537 119.070 -0.005 0.000 3.016 134 H HA 0.360 4.915 4.556 -0.000 0.000 0.362 134 H C 0.844 176.170 175.328 -0.003 0.000 1.233 134 H CA -1.018 55.028 56.048 -0.004 0.000 1.124 134 H CB 1.406 31.166 29.762 -0.003 0.000 1.850 134 H HN 0.004 nan 8.280 nan 0.000 0.549 135 K N 0.288 120.747 120.400 0.098 0.000 2.144 135 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 135 K C 0.363 176.996 176.600 0.055 0.000 1.047 135 K CA 1.549 57.868 56.287 0.054 0.000 0.927 135 K CB 0.228 32.753 32.500 0.042 0.000 0.716 135 K HN 0.438 nan 8.250 nan 0.000 0.454 136 Q N 1.069 120.913 119.800 0.073 0.000 2.333 136 Q HA 0.109 4.448 4.340 -0.000 0.000 0.268 136 Q C -1.249 174.782 176.000 0.051 0.000 1.007 136 Q CA -0.497 55.333 55.803 0.045 0.000 0.810 136 Q CB 1.385 30.140 28.738 0.028 0.000 1.264 136 Q HN 0.103 nan 8.270 nan 0.000 0.452 137 Q N 1.792 121.615 119.800 0.038 0.000 2.313 137 Q HA 0.246 4.586 4.340 -0.000 0.000 0.266 137 Q C -0.797 175.210 176.000 0.012 0.000 0.989 137 Q CA -0.039 55.784 55.803 0.034 0.000 0.890 137 Q CB 1.331 30.084 28.738 0.025 0.000 1.200 137 Q HN 0.380 nan 8.270 nan 0.000 0.396 138 V N 3.973 123.888 119.914 0.001 0.000 2.444 138 V HA 0.377 4.497 4.120 -0.000 0.000 0.294 138 V C -0.085 176.001 176.094 -0.013 0.000 1.022 138 V CA -0.715 61.572 62.300 -0.020 0.000 0.850 138 V CB 1.478 33.265 31.823 -0.060 0.000 0.992 138 V HN 0.688 nan 8.190 nan 0.000 0.426 139 R N 3.033 123.528 120.500 -0.008 0.000 2.643 139 R HA 0.623 4.962 4.340 -0.000 0.000 0.272 139 R C -0.987 175.306 176.300 -0.010 0.000 0.995 139 R CA -0.998 55.099 56.100 -0.004 0.000 1.032 139 R CB 1.815 32.117 30.300 0.004 0.000 1.126 139 R HN 0.499 nan 8.270 nan 0.000 0.505 140 L N 3.704 124.920 121.223 -0.012 0.000 2.287 140 L HA 0.384 4.724 4.340 -0.000 0.000 0.280 140 L C -0.939 175.931 176.870 -0.001 0.000 1.055 140 L CA 0.159 54.986 54.840 -0.022 0.000 0.863 140 L CB 0.375 42.410 42.059 -0.040 0.000 1.245 140 L HN 0.463 nan 8.230 nan 0.000 0.432 141 I N 4.306 124.879 120.570 0.005 0.000 2.336 141 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 141 I C 0.187 176.306 176.117 0.003 0.000 0.991 141 I CA -0.276 61.034 61.300 0.017 0.000 1.227 141 I CB 1.437 39.456 38.000 0.032 0.000 1.366 141 I HN 0.506 nan 8.210 nan 0.000 0.466 142 T N 3.905 118.465 114.554 0.009 0.000 2.950 142 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 142 T C -0.085 174.601 174.700 -0.024 0.000 1.035 142 T CA -0.705 61.383 62.100 -0.020 0.000 1.028 142 T CB 1.838 70.737 68.868 0.051 0.000 1.109 142 T HN 0.725 nan 8.240 nan 0.000 0.514 143 S N 0.896 116.540 115.700 -0.094 0.000 2.632 143 S HA 0.649 5.119 4.470 -0.000 0.000 0.289 143 S C -1.285 173.258 174.600 -0.094 0.000 1.115 143 S CA -1.093 57.072 58.200 -0.058 0.000 0.889 143 S CB 1.127 64.292 63.200 -0.058 0.000 1.116 143 S HN 0.481 nan 8.310 nan 0.000 0.486 144 N N 2.613 121.315 118.700 0.003 0.000 2.419 144 N HA 0.518 5.258 4.740 -0.000 0.000 0.277 144 N C -2.747 172.802 175.510 0.065 0.000 1.006 144 N CA -1.615 51.473 53.050 0.062 0.000 0.923 144 N CB 1.167 39.731 38.487 0.128 0.000 1.140 144 N HN 0.506 nan 8.380 nan 0.000 0.488 145 P HA 0.138 nan 4.420 nan 0.000 0.275 145 P C 0.079 177.466 177.300 0.144 0.000 1.227 145 P CA -0.222 62.992 63.100 0.190 0.000 0.781 145 P CB 1.459 33.338 31.700 0.298 0.000 0.906 146 D N 1.367 121.836 120.400 0.116 0.000 2.149 146 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 146 D C 0.746 177.077 176.300 0.051 0.000 1.001 146 D CA 1.571 55.612 54.000 0.068 0.000 0.849 146 D CB 0.152 40.981 40.800 0.048 0.000 0.939 146 D HN 0.367 nan 8.370 nan 0.000 0.449 147 L N 0.102 121.356 121.223 0.052 0.000 2.362 147 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 147 L C -0.917 176.015 176.870 0.103 0.000 1.002 147 L CA -0.943 53.921 54.840 0.041 0.000 0.818 147 L CB 2.712 44.754 42.059 -0.028 0.000 1.298 147 L HN -0.134 nan 8.230 nan 0.000 0.420 148 L N 3.587 124.882 121.223 0.120 0.000 2.406 148 L HA 0.580 4.919 4.340 -0.000 0.000 0.272 148 L C -1.125 175.832 176.870 0.144 0.000 0.980 148 L CA -0.105 54.852 54.840 0.194 0.000 0.831 148 L CB 1.608 43.820 42.059 0.255 0.000 1.253 148 L HN 0.311 nan 8.230 nan 0.000 0.406 149 I N 6.406 127.068 120.570 0.154 0.000 2.336 149 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 149 I C -0.005 176.217 176.117 0.175 0.000 0.991 149 I CA -0.164 61.220 61.300 0.139 0.000 1.227 149 I CB 1.328 39.395 38.000 0.112 0.000 1.366 149 I HN 0.550 nan 8.210 nan 0.000 0.466 150 I N 2.898 123.552 120.570 0.140 0.000 2.828 150 I HA 0.692 4.862 4.170 -0.000 0.000 0.302 150 I C -0.716 175.379 176.117 -0.037 0.000 1.101 150 I CA -1.045 60.303 61.300 0.080 0.000 1.031 150 I CB 2.241 40.278 38.000 0.062 0.000 1.231 150 I HN 0.547 nan 8.210 nan 0.000 0.427 151 R N 4.013 124.415 120.500 -0.164 0.000 2.358 151 R HA 0.469 4.809 4.340 -0.000 0.000 0.309 151 R C -1.400 174.759 176.300 -0.235 0.000 1.026 151 R CA -0.350 55.501 56.100 -0.415 0.000 0.909 151 R CB 1.155 31.035 30.300 -0.700 0.000 1.153 151 R HN 0.900 nan 8.270 nan 0.000 0.515 152 Q N 4.186 123.883 119.800 -0.171 0.000 2.567 152 Q HA 0.081 4.421 4.340 -0.000 0.000 0.233 152 Q C -0.169 175.788 176.000 -0.073 0.000 0.833 152 Q CA -0.322 55.420 55.803 -0.100 0.000 0.844 152 Q CB 1.591 30.298 28.738 -0.051 0.000 1.423 152 Q HN 0.681 nan 8.270 nan 0.000 0.442 153 K N 1.758 122.111 120.400 -0.078 0.000 2.089 153 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 153 K C 0.875 177.460 176.600 -0.026 0.000 1.048 153 K CA 2.383 58.640 56.287 -0.050 0.000 0.926 153 K CB 0.233 32.704 32.500 -0.048 0.000 0.714 153 K HN 0.672 nan 8.250 nan 0.000 0.448 154 D N 0.053 120.440 120.400 -0.021 0.000 2.371 154 D HA -0.124 4.516 4.640 -0.000 0.000 0.234 154 D C 1.243 177.544 176.300 0.002 0.000 1.049 154 D CA 0.573 54.566 54.000 -0.011 0.000 0.907 154 D CB -0.076 40.720 40.800 -0.008 0.000 0.891 154 D HN 0.349 nan 8.370 nan 0.000 0.531 155 L N -0.374 120.859 121.223 0.018 0.000 2.664 155 L HA 0.206 4.546 4.340 -0.000 0.000 0.233 155 L C 0.357 177.297 176.870 0.117 0.000 1.113 155 L CA -0.312 54.563 54.840 0.058 0.000 0.896 155 L CB 0.382 42.480 42.059 0.065 0.000 1.163 155 L HN -0.027 nan 8.230 nan 0.000 0.497 156 I N 1.533 122.144 120.570 0.069 0.000 2.396 156 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 156 I C 0.331 176.353 176.117 -0.159 0.000 1.056 156 I CA 0.309 61.656 61.300 0.079 0.000 1.365 156 I CB 0.470 38.499 38.000 0.049 0.000 1.407 156 I HN 0.087 nan 8.210 nan 0.000 0.509 157 K N 3.604 123.644 120.400 -0.600 0.000 2.110 157 K HA 0.242 4.562 4.320 -0.000 0.000 0.263 157 K C 1.191 177.513 176.600 -0.463 0.000 0.975 157 K CA -0.350 55.535 56.287 -0.670 0.000 0.895 157 K CB 1.679 33.542 32.500 -1.062 0.000 1.060 157 K HN 0.658 nan 8.250 nan 0.000 0.448 158 S N 1.267 116.817 115.700 -0.250 0.000 2.383 158 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 158 S C 1.442 175.990 174.600 -0.087 0.000 1.030 158 S CA 1.463 59.586 58.200 -0.129 0.000 1.002 158 S CB -0.284 62.866 63.200 -0.082 0.000 0.829 158 S HN 0.784 nan 8.310 nan 0.000 0.467 159 E N 0.623 120.753 120.200 -0.116 0.000 2.472 159 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 159 E C 1.319 178.072 176.600 0.256 0.000 1.046 159 E CA 0.723 57.149 56.400 0.043 0.000 0.871 159 E CB -0.680 29.047 29.700 0.044 0.000 0.806 159 E HN 0.847 nan 8.360 nan 0.000 0.533 160 Y N 1.052 121.371 120.300 0.032 0.000 2.516 160 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 160 Y C 1.750 177.519 175.900 -0.219 0.000 1.131 160 Y CA -0.008 57.979 58.100 -0.189 0.000 1.281 160 Y CB 0.151 38.401 38.460 -0.349 0.000 1.013 160 Y HN 0.077 nan 8.280 nan 0.000 0.554 161 N N 0.668 119.417 118.700 0.082 0.000 2.461 161 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 161 N C -0.291 175.289 175.510 0.117 0.000 1.134 161 N CA 0.497 53.571 53.050 0.039 0.000 0.878 161 N CB 0.239 38.732 38.487 0.010 0.000 0.972 161 N HN 0.274 nan 8.380 nan 0.000 0.456 162 L N 3.368 124.734 121.223 0.239 0.000 2.255 162 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 162 L C -1.948 175.158 176.870 0.393 0.000 1.046 162 L CA -1.648 53.338 54.840 0.244 0.000 0.816 162 L CB 1.168 43.351 42.059 0.206 0.000 1.197 162 L HN -0.189 nan 8.230 nan 0.000 0.427 163 P HA 0.059 nan 4.420 nan 0.000 0.269 163 P C -0.435 176.957 177.300 0.153 0.000 1.215 163 P CA -0.074 63.196 63.100 0.283 0.000 0.780 163 P CB 1.185 32.976 31.700 0.152 0.000 0.898 164 I N 3.192 123.804 120.570 0.071 0.000 2.282 164 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 164 I C 1.262 177.354 176.117 -0.041 0.000 1.090 164 I CA -0.215 61.021 61.300 -0.107 0.000 1.231 164 I CB -0.099 37.726 38.000 -0.291 0.000 1.434 164 I HN 0.213 nan 8.210 nan 0.000 0.487 165 N N 5.358 124.042 118.700 -0.026 0.000 2.412 165 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 165 N C 0.202 175.699 175.510 -0.021 0.000 1.101 165 N CA 0.454 53.498 53.050 -0.010 0.000 0.881 165 N CB 0.487 38.980 38.487 0.009 0.000 0.969 165 N HN 0.560 nan 8.380 nan 0.000 0.459 166 K N 0.320 120.690 120.400 -0.050 0.000 2.542 166 K HA 0.264 4.584 4.320 -0.000 0.000 0.259 166 K C -1.530 175.019 176.600 -0.084 0.000 0.932 166 K CA -0.523 55.731 56.287 -0.055 0.000 0.820 166 K CB 1.380 33.840 32.500 -0.068 0.000 1.345 166 K HN -0.174 nan 8.250 nan 0.000 0.432 167 L N 4.259 125.442 121.223 -0.066 0.000 2.261 167 L HA 0.328 4.667 4.340 -0.000 0.000 0.289 167 L C -0.019 176.789 176.870 -0.102 0.000 1.059 167 L CA -0.397 54.398 54.840 -0.074 0.000 0.816 167 L CB 0.967 43.018 42.059 -0.013 0.000 1.191 167 L HN 0.835 nan 8.230 nan 0.000 0.431 168 T N -2.900 111.589 114.554 -0.108 0.000 2.906 168 T HA 0.162 4.511 4.350 -0.000 0.000 0.295 168 T C 0.947 175.609 174.700 -0.063 0.000 1.061 168 T CA -0.679 61.369 62.100 -0.088 0.000 1.000 168 T CB 1.530 70.348 68.868 -0.084 0.000 1.103 168 T HN 0.596 nan 8.240 nan 0.000 0.486 169 H N 0.548 119.559 119.070 -0.099 0.000 2.520 169 H HA -0.131 4.425 4.556 -0.000 0.000 0.295 169 H C 1.211 176.459 175.328 -0.133 0.000 1.096 169 H CA 2.295 58.283 56.048 -0.100 0.000 1.249 169 H CB 0.308 30.031 29.762 -0.064 0.000 1.365 169 H HN 0.910 nan 8.280 nan 0.000 0.556 170 E N -0.574 119.558 120.200 -0.115 0.000 2.162 170 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 170 E C 1.895 178.361 176.600 -0.223 0.000 0.953 170 E CA -0.114 56.201 56.400 -0.141 0.000 0.849 170 E CB 0.316 30.011 29.700 -0.007 0.000 0.810 170 E HN 0.358 nan 8.360 nan 0.000 0.470 171 N N 0.950 119.520 118.700 -0.217 0.000 2.188 171 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 171 N C 1.950 177.252 175.510 -0.348 0.000 1.018 171 N CA 0.891 53.764 53.050 -0.296 0.000 0.858 171 N CB 0.007 38.340 38.487 -0.255 0.000 0.989 171 N HN 0.279 nan 8.380 nan 0.000 0.426 172 I N 0.905 121.295 120.570 -0.300 0.000 2.315 172 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 172 I C 1.314 177.204 176.117 -0.379 0.000 1.117 172 I CA 1.193 62.302 61.300 -0.318 0.000 1.404 172 I CB -0.190 37.620 38.000 -0.317 0.000 1.071 172 I HN -0.042 nan 8.210 nan 0.000 0.419 173 D N 0.472 120.624 120.400 -0.415 0.000 2.123 173 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 173 D C 2.340 178.479 176.300 -0.268 0.000 0.976 173 D CA 1.403 55.182 54.000 -0.368 0.000 0.831 173 D CB -0.139 40.419 40.800 -0.404 0.000 0.974 173 D HN 0.279 nan 8.370 nan 0.000 0.469 174 V N -0.569 119.179 119.914 -0.278 0.000 2.332 174 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 174 V C 2.203 178.169 176.094 -0.214 0.000 1.055 174 V CA 1.844 64.005 62.300 -0.231 0.000 1.038 174 V CB -1.166 30.472 31.823 -0.310 0.000 0.651 174 V HN 0.146 nan 8.190 nan 0.000 0.450 175 A N 0.648 123.271 122.820 -0.329 0.000 1.898 175 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 175 A C 2.197 179.766 177.584 -0.024 0.000 1.181 175 A CA 1.918 53.864 52.037 -0.152 0.000 0.620 175 A CB -0.638 18.235 19.000 -0.211 0.000 0.819 175 A HN 0.588 nan 8.150 nan 0.000 0.442 176 L N 0.198 121.371 121.223 -0.084 0.000 2.599 176 L HA 0.009 4.349 4.340 -0.000 0.000 0.230 176 L C 1.632 178.549 176.870 0.078 0.000 1.141 176 L CA 1.309 56.152 54.840 0.004 0.000 0.877 176 L CB -0.360 41.648 42.059 -0.085 0.000 1.009 176 L HN 0.645 nan 8.230 nan 0.000 0.447 177 T N -5.059 109.448 114.554 -0.078 0.000 3.111 177 T HA 0.066 4.416 4.350 -0.000 0.000 0.284 177 T C 1.333 175.796 174.700 -0.396 0.000 0.983 177 T CA -0.303 61.593 62.100 -0.339 0.000 0.900 177 T CB 0.193 68.878 68.868 -0.305 0.000 1.132 177 T HN 0.042 nan 8.240 nan 0.000 0.531 178 L N 2.040 123.189 121.223 -0.124 0.000 2.127 178 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 178 L C 1.893 178.682 176.870 -0.136 0.000 1.089 178 L CA 1.755 56.552 54.840 -0.072 0.000 0.757 178 L CB -1.184 40.888 42.059 0.022 0.000 0.899 178 L HN 0.526 nan 8.230 nan 0.000 0.434 179 F N -0.870 118.981 119.950 -0.166 0.000 2.269 179 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 179 F C 2.012 177.621 175.800 -0.317 0.000 1.082 179 F CA 1.281 59.116 58.000 -0.276 0.000 1.360 179 F CB -1.113 37.622 39.000 -0.440 0.000 1.041 179 F HN -0.000 nan 8.300 nan 0.000 0.512 180 K N 0.412 120.212 120.400 -1.001 0.000 2.148 180 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 180 K C 1.415 177.879 176.600 -0.227 0.000 1.050 180 K CA 1.453 57.348 56.287 -0.653 0.000 0.942 180 K CB -0.351 31.733 32.500 -0.695 0.000 0.724 180 K HN 0.241 nan 8.250 nan 0.000 0.446 181 D N 0.785 121.093 120.400 -0.153 0.000 2.219 181 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 181 D C 1.506 177.825 176.300 0.031 0.000 0.970 181 D CA 0.918 54.914 54.000 -0.007 0.000 0.851 181 D CB 0.042 40.912 40.800 0.116 0.000 0.943 181 D HN 0.323 nan 8.370 nan 0.000 0.488 182 I N -1.380 119.202 120.570 0.021 0.000 3.956 182 I HA 0.160 4.330 4.170 -0.000 0.000 0.333 182 I C 0.560 176.725 176.117 0.079 0.000 1.302 182 I CA -0.450 60.880 61.300 0.051 0.000 1.122 182 I CB -0.653 37.372 38.000 0.041 0.000 1.013 182 I HN -0.223 nan 8.210 nan 0.000 0.405 183 E N 2.624 122.896 120.200 0.120 0.000 2.529 183 E HA 0.214 4.564 4.350 -0.000 0.000 0.259 183 E C 1.409 178.096 176.600 0.145 0.000 0.966 183 E CA 0.938 57.479 56.400 0.235 0.000 0.937 183 E CB -0.059 29.856 29.700 0.358 0.000 0.923 183 E HN 0.599 nan 8.360 nan 0.000 0.468 184 G N 4.314 113.187 108.800 0.122 0.000 2.155 184 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 184 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 184 G C 0.534 175.490 174.900 0.094 0.000 0.983 184 G CA 0.765 45.925 45.100 0.100 0.000 0.676 184 G HN 0.639 nan 8.290 nan 0.000 0.528 185 K N -1.219 119.232 120.400 0.085 0.000 2.438 185 K HA 0.293 4.613 4.320 -0.000 0.000 0.206 185 K C 0.740 177.389 176.600 0.081 0.000 1.081 185 K CA 0.110 56.443 56.287 0.077 0.000 1.053 185 K CB 1.025 33.562 32.500 0.062 0.000 0.908 185 K HN 0.309 nan 8.250 nan 0.000 0.556 186 C N 2.861 122.217 119.300 0.093 0.000 2.325 186 C HA 0.337 4.797 4.460 -0.000 0.000 0.347 186 C C -0.037 175.080 174.990 0.211 0.000 1.263 186 C CA -0.713 58.373 59.018 0.113 0.000 1.806 186 C CB -0.597 27.175 27.740 0.053 0.000 2.405 186 C HN 0.221 nan 8.230 nan 0.000 0.537 187 K N 6.247 126.724 120.400 0.129 0.000 2.382 187 K HA 0.125 4.444 4.320 -0.000 0.000 0.275 187 K C 1.196 177.880 176.600 0.140 0.000 1.009 187 K CA 0.014 56.363 56.287 0.104 0.000 0.970 187 K CB 0.318 32.804 32.500 -0.024 0.000 0.934 187 K HN 0.907 nan 8.250 nan 0.000 0.479 188 W N 3.980 125.266 121.300 -0.023 0.000 2.321 188 W HA -0.212 4.447 4.660 -0.000 0.000 0.306 188 W C 0.339 176.925 176.519 0.110 0.000 1.217 188 W CA 1.709 59.024 57.345 -0.049 0.000 1.257 188 W CB -0.576 28.616 29.460 -0.446 0.000 1.145 188 W HN 0.634 nan 8.180 nan 0.000 0.509 189 D N 0.412 120.013 120.400 -1.331 0.000 2.323 189 D HA 0.002 4.642 4.640 -0.000 0.000 0.239 189 D C 1.308 177.403 176.300 -0.342 0.000 1.129 189 D CA 0.301 53.670 54.000 -1.051 0.000 0.865 189 D CB -0.099 39.837 40.800 -1.441 0.000 0.913 189 D HN 0.042 nan 8.370 nan 0.000 0.517 190 S N -0.439 115.173 115.700 -0.146 0.000 2.503 190 S HA 0.161 4.631 4.470 -0.000 0.000 0.217 190 S C 0.968 175.599 174.600 0.052 0.000 0.999 190 S CA -0.389 57.779 58.200 -0.054 0.000 0.914 190 S CB 0.137 63.323 63.200 -0.023 0.000 0.782 190 S HN 0.317 nan 8.310 nan 0.000 0.520 191 L N 1.777 123.107 121.223 0.178 0.000 2.410 191 L HA 0.173 4.513 4.340 -0.000 0.000 0.273 191 L C 0.986 178.015 176.870 0.265 0.000 1.152 191 L CA -0.296 54.723 54.840 0.299 0.000 0.855 191 L CB 0.815 43.139 42.059 0.440 0.000 1.129 191 L HN 0.037 nan 8.230 nan 0.000 0.463 192 V N 2.545 122.597 119.914 0.230 0.000 2.690 192 V HA 0.359 4.479 4.120 -0.000 0.000 0.240 192 V C 0.634 176.704 176.094 -0.039 0.000 1.078 192 V CA 1.058 63.428 62.300 0.118 0.000 1.102 192 V CB 0.626 32.546 31.823 0.162 0.000 0.800 192 V HN 0.897 nan 8.190 nan 0.000 0.479 193 A N -1.188 121.624 122.820 -0.014 0.000 2.566 193 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 193 A C -0.549 177.019 177.584 -0.026 0.000 1.071 193 A CA 0.121 51.957 52.037 -0.335 0.000 0.658 193 A CB 0.952 19.924 19.000 -0.046 0.000 1.285 193 A HN 0.477 nan 8.150 nan 0.000 0.427 194 G N -1.025 107.719 108.800 -0.094 0.000 2.533 194 G HA2 0.683 4.643 3.960 -0.000 0.000 0.304 194 G HA3 0.683 4.643 3.960 -0.000 0.000 0.304 194 G C -1.580 173.267 174.900 -0.089 0.000 1.263 194 G CA -0.636 44.572 45.100 0.180 0.000 0.964 194 G HN 1.384 nan 8.290 nan 0.000 0.479 195 V N 0.055 119.915 119.914 -0.090 0.000 2.668 195 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 195 V C 0.501 176.519 176.094 -0.127 0.000 1.071 195 V CA -0.582 61.583 62.300 -0.225 0.000 0.894 195 V CB 1.753 33.508 31.823 -0.113 0.000 1.008 195 V HN 1.090 nan 8.190 nan 0.000 0.425 196 G N 4.287 112.981 108.800 -0.176 0.000 2.332 196 G HA2 0.679 4.639 3.960 -0.000 0.000 0.310 196 G HA3 0.679 4.639 3.960 -0.000 0.000 0.310 196 G C -0.881 174.060 174.900 0.068 0.000 1.123 196 G CA -0.496 44.648 45.100 0.073 0.000 0.873 196 G HN 0.604 nan 8.290 nan 0.000 0.460 197 L N 2.951 124.234 121.223 0.100 0.000 2.305 197 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 197 L C -0.315 176.718 176.870 0.270 0.000 1.013 197 L CA -0.981 53.958 54.840 0.166 0.000 0.819 197 L CB 1.600 43.679 42.059 0.033 0.000 1.227 197 L HN 0.213 nan 8.230 nan 0.000 0.417 198 K N 0.807 121.391 120.400 0.307 0.000 2.371 198 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 198 K C 0.812 177.426 176.600 0.024 0.000 0.934 198 K CA -0.584 55.806 56.287 0.172 0.000 0.798 198 K CB 2.062 34.622 32.500 0.101 0.000 1.204 198 K HN 0.634 nan 8.250 nan 0.000 0.427 199 T N -2.260 112.217 114.554 -0.127 0.000 2.867 199 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 199 T C 0.983 175.537 174.700 -0.243 0.000 1.057 199 T CA 0.816 62.684 62.100 -0.387 0.000 1.136 199 T CB -0.088 68.636 68.868 -0.239 0.000 0.874 199 T HN 0.606 nan 8.240 nan 0.000 0.466 200 S N -0.482 115.155 115.700 -0.104 0.000 2.625 200 S HA 0.563 5.033 4.470 -0.000 0.000 0.271 200 S C -0.588 174.003 174.600 -0.014 0.000 1.161 200 S CA -1.132 57.032 58.200 -0.060 0.000 0.820 200 S CB 0.994 64.163 63.200 -0.051 0.000 1.137 200 S HN 0.164 nan 8.310 nan 0.000 0.470 201 L N 1.165 122.385 121.223 -0.005 0.000 2.968 201 L HA 0.356 4.696 4.340 -0.000 0.000 0.235 201 L C 1.143 178.018 176.870 0.008 0.000 1.323 201 L CA -0.323 54.524 54.840 0.011 0.000 1.159 201 L CB -0.432 41.633 42.059 0.011 0.000 1.523 201 L HN 0.646 nan 8.230 nan 0.000 0.468 202 R N 1.176 121.678 120.500 0.004 0.000 2.640 202 R HA 0.015 4.355 4.340 -0.000 0.000 0.270 202 R C -1.300 175.006 176.300 0.010 0.000 1.024 202 R CA -1.045 55.057 56.100 0.004 0.000 1.085 202 R CB 0.798 31.099 30.300 0.002 0.000 0.963 202 R HN -0.056 nan 8.270 nan 0.000 0.426 203 P HA -0.321 nan 4.420 nan 0.000 0.222 203 P C 0.461 177.770 177.300 0.014 0.000 1.159 203 P CA 2.116 65.222 63.100 0.010 0.000 0.920 203 P CB 0.000 31.703 31.700 0.005 0.000 0.793 204 D N -0.765 119.643 120.400 0.013 0.000 2.117 204 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 204 D C 1.827 178.144 176.300 0.028 0.000 0.987 204 D CA 1.440 55.449 54.000 0.016 0.000 0.829 204 D CB -0.931 39.876 40.800 0.012 0.000 0.961 204 D HN 0.204 nan 8.370 nan 0.000 0.460 205 R N 0.006 120.524 120.500 0.031 0.000 2.115 205 R HA 0.081 4.420 4.340 -0.000 0.000 0.226 205 R C 2.716 179.052 176.300 0.059 0.000 1.100 205 R CA 0.740 56.868 56.100 0.046 0.000 0.980 205 R CB -0.144 30.180 30.300 0.040 0.000 0.875 205 R HN 0.144 nan 8.270 nan 0.000 0.445 206 R N 0.568 121.096 120.500 0.047 0.000 2.075 206 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 206 R C 2.099 178.436 176.300 0.061 0.000 1.126 206 R CA 1.157 57.288 56.100 0.052 0.000 0.963 206 R CB -0.230 30.090 30.300 0.034 0.000 0.858 206 R HN 0.100 nan 8.270 nan 0.000 0.435 207 L N 1.400 122.653 121.223 0.049 0.000 2.083 207 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 207 L C 2.002 178.921 176.870 0.081 0.000 1.083 207 L CA 1.721 56.592 54.840 0.052 0.000 0.752 207 L CB -0.360 41.714 42.059 0.025 0.000 0.899 207 L HN 0.198 nan 8.230 nan 0.000 0.433 208 Q N -0.956 118.893 119.800 0.081 0.000 2.135 208 Q HA -0.201 4.138 4.340 -0.000 0.000 0.204 208 Q C 2.249 178.324 176.000 0.125 0.000 0.981 208 Q CA 1.876 57.741 55.803 0.103 0.000 0.856 208 Q CB -0.225 28.567 28.738 0.090 0.000 0.902 208 Q HN 0.528 nan 8.270 nan 0.000 0.425 209 L N -0.491 120.817 121.223 0.142 0.000 2.027 209 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 209 L C 2.321 179.285 176.870 0.156 0.000 1.074 209 L CA 0.757 55.729 54.840 0.220 0.000 0.745 209 L CB -0.509 41.679 42.059 0.214 0.000 0.898 209 L HN 0.107 nan 8.230 nan 0.000 0.433 210 V N -0.546 119.435 119.914 0.111 0.000 2.332 210 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 210 V C 2.475 178.598 176.094 0.049 0.000 1.055 210 V CA 2.192 64.537 62.300 0.075 0.000 1.038 210 V CB -0.754 31.112 31.823 0.071 0.000 0.651 210 V HN 0.492 nan 8.190 nan 0.000 0.450 211 H N 0.260 119.310 119.070 -0.034 0.000 2.357 211 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 211 H C 2.320 177.571 175.328 -0.128 0.000 1.082 211 H CA 2.141 58.154 56.048 -0.058 0.000 1.342 211 H CB -0.039 29.701 29.762 -0.037 0.000 1.389 211 H HN 0.542 nan 8.280 nan 0.000 0.511 212 E N -0.670 119.375 120.200 -0.259 0.000 2.110 212 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 212 E C 2.362 178.525 176.600 -0.728 0.000 0.988 212 E CA 1.047 57.174 56.400 -0.456 0.000 0.804 212 E CB -0.442 29.067 29.700 -0.319 0.000 0.745 212 E HN 0.624 nan 8.360 nan 0.000 0.458 213 G N 0.677 108.999 108.800 -0.797 0.000 2.408 213 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 213 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 213 G C 1.548 176.286 174.900 -0.270 0.000 1.150 213 G CA 0.567 45.240 45.100 -0.710 0.000 0.776 213 G HN 0.189 nan 8.290 nan 0.000 0.542 214 N N 0.447 119.022 118.700 -0.210 0.000 2.142 214 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 214 N C 2.187 177.602 175.510 -0.158 0.000 1.023 214 N CA 0.627 53.626 53.050 -0.085 0.000 0.852 214 N CB -0.070 38.388 38.487 -0.049 0.000 0.998 214 N HN 0.123 nan 8.380 nan 0.000 0.424 215 I N 1.713 122.076 120.570 -0.345 0.000 2.142 215 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 215 I C 2.321 178.296 176.117 -0.237 0.000 1.078 215 I CA 0.934 62.036 61.300 -0.329 0.000 1.343 215 I CB -1.007 36.724 38.000 -0.448 0.000 1.046 215 I HN 0.102 nan 8.210 nan 0.000 0.405 216 L N 0.081 121.145 121.223 -0.265 0.000 2.072 216 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 216 L C 2.542 179.392 176.870 -0.033 0.000 1.079 216 L CA 1.242 55.962 54.840 -0.201 0.000 0.752 216 L CB -0.605 41.355 42.059 -0.164 0.000 0.906 216 L HN 0.184 nan 8.230 nan 0.000 0.436 217 K N 0.119 120.566 120.400 0.079 0.000 2.097 217 K HA -0.121 4.198 4.320 -0.000 0.000 0.205 217 K C 2.407 179.001 176.600 -0.010 0.000 1.050 217 K CA 1.629 58.048 56.287 0.220 0.000 0.938 217 K CB -0.116 32.570 32.500 0.310 0.000 0.718 217 K HN 0.379 nan 8.250 nan 0.000 0.442 218 S N 1.458 117.003 115.700 -0.258 0.000 2.368 218 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 218 S C 2.033 176.498 174.600 -0.225 0.000 1.029 218 S CA 0.763 58.606 58.200 -0.596 0.000 0.988 218 S CB -0.439 62.531 63.200 -0.383 0.000 0.838 218 S HN 0.165 nan 8.310 nan 0.000 0.462 219 L N 0.603 121.767 121.223 -0.098 0.000 2.046 219 L HA 0.115 4.454 4.340 -0.000 0.000 0.208 219 L C 2.180 179.084 176.870 0.057 0.000 1.077 219 L CA 1.677 56.502 54.840 -0.024 0.000 0.747 219 L CB -1.021 41.043 42.059 0.009 0.000 0.896 219 L HN 0.350 nan 8.230 nan 0.000 0.432 220 F N -0.036 119.887 119.950 -0.044 0.000 2.171 220 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 220 F C 2.269 178.123 175.800 0.090 0.000 1.090 220 F CA 1.290 59.321 58.000 0.052 0.000 1.293 220 F CB -0.377 38.649 39.000 0.044 0.000 1.013 220 F HN 0.157 nan 8.300 nan 0.000 0.486 221 A N -0.953 121.949 122.820 0.137 0.000 2.015 221 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 221 A C 2.297 179.846 177.584 -0.057 0.000 1.163 221 A CA 1.584 53.654 52.037 0.055 0.000 0.646 221 A CB -1.229 17.775 19.000 0.007 0.000 0.806 221 A HN 0.634 nan 8.150 nan 0.000 0.448 222 H N 0.252 119.227 119.070 -0.157 0.000 2.326 222 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 222 H C 1.852 177.021 175.328 -0.265 0.000 1.081 222 H CA 1.801 57.744 56.048 -0.175 0.000 1.334 222 H CB -0.242 29.425 29.762 -0.159 0.000 1.385 222 H HN 0.410 nan 8.280 nan 0.000 0.504 223 L N 0.674 121.741 121.223 -0.260 0.000 2.131 223 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 223 L C 2.820 179.215 176.870 -0.791 0.000 1.092 223 L CA 1.233 55.736 54.840 -0.562 0.000 0.759 223 L CB -0.258 41.406 42.059 -0.658 0.000 0.903 223 L HN 0.236 nan 8.230 nan 0.000 0.435 224 K N -0.330 119.727 120.400 -0.571 0.000 2.057 224 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 224 K C 2.142 178.574 176.600 -0.279 0.000 1.049 224 K CA 1.407 57.495 56.287 -0.331 0.000 0.931 224 K CB -0.142 32.313 32.500 -0.075 0.000 0.714 224 K HN 0.287 nan 8.250 nan 0.000 0.440 225 M N 0.265 119.693 119.600 -0.287 0.000 2.200 225 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 225 M C 2.029 178.218 176.300 -0.184 0.000 1.066 225 M CA 1.203 56.380 55.300 -0.204 0.000 1.127 225 M CB -0.101 32.384 32.600 -0.192 0.000 1.379 225 M HN 0.030 nan 8.290 nan 0.000 0.420 226 R N -0.162 120.090 120.500 -0.414 0.000 2.081 226 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 226 R C 1.577 177.607 176.300 -0.451 0.000 1.131 226 R CA 1.621 57.435 56.100 -0.476 0.000 0.960 226 R CB -0.913 28.986 30.300 -0.668 0.000 0.856 226 R HN 0.473 nan 8.270 nan 0.000 0.436 227 Y N -1.612 118.464 120.300 -0.373 0.000 2.466 227 Y HA 0.038 4.588 4.550 -0.000 0.000 0.272 227 Y C 0.519 176.460 175.900 0.068 0.000 1.169 227 Y CA -0.378 57.591 58.100 -0.218 0.000 1.285 227 Y CB 0.190 38.403 38.460 -0.412 0.000 1.078 227 Y HN 0.172 nan 8.280 nan 0.000 0.523 228 W N 2.503 123.771 121.300 -0.053 0.000 6.199 228 W HA -0.281 4.379 4.660 -0.000 0.000 0.416 228 W C -0.947 175.621 176.519 0.083 0.000 1.636 228 W CA 0.774 58.116 57.345 -0.005 0.000 1.040 228 W CB -1.152 28.299 29.460 -0.015 0.000 2.854 228 W HN 0.230 nan 8.180 nan 0.000 1.467 229 N N 2.679 121.378 118.700 -0.003 0.000 2.746 229 N HA 0.248 4.988 4.740 -0.000 0.000 0.250 229 N C -0.792 174.724 175.510 0.010 0.000 1.146 229 N CA -1.394 51.713 53.050 0.095 0.000 0.828 229 N CB 0.935 39.656 38.487 0.390 0.000 1.158 229 N HN -0.025 nan 8.380 nan 0.000 0.519 230 P HA -0.108 nan 4.420 nan 0.000 0.220 230 P C 0.614 177.923 177.300 0.016 0.000 1.148 230 P CA 0.942 63.973 63.100 -0.115 0.000 0.803 230 P CB 0.609 32.196 31.700 -0.188 0.000 0.782 231 K N -0.074 120.352 120.400 0.043 0.000 2.305 231 K HA 0.166 4.486 4.320 -0.000 0.000 0.199 231 K C 1.354 178.019 176.600 0.109 0.000 1.047 231 K CA 0.106 56.433 56.287 0.067 0.000 0.976 231 K CB -0.704 31.823 32.500 0.045 0.000 0.765 231 K HN 0.094 nan 8.250 nan 0.000 0.474 232 A N 2.064 124.974 122.820 0.150 0.000 2.531 232 A HA -0.000 4.320 4.320 -0.000 0.000 0.236 232 A C -0.107 177.711 177.584 0.390 0.000 1.062 232 A CA 0.330 52.478 52.037 0.185 0.000 0.760 232 A CB 0.059 19.089 19.000 0.050 0.000 0.995 232 A HN 0.245 nan 8.150 nan 0.000 0.501 233 E N 0.402 120.781 120.200 0.299 0.000 2.272 233 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 233 E C -2.068 174.456 176.600 -0.128 0.000 0.877 233 E CA -0.459 56.039 56.400 0.165 0.000 0.755 233 E CB 1.554 31.301 29.700 0.078 0.000 1.192 233 E HN 0.547 nan 8.360 nan 0.000 0.422 234 F N 3.718 123.356 119.950 -0.521 0.000 2.562 234 F HA 0.453 4.980 4.527 -0.000 0.000 0.319 234 F C -1.236 174.383 175.800 -0.301 0.000 1.154 234 F CA -0.544 57.042 58.000 -0.691 0.000 0.931 234 F CB 0.980 39.052 39.000 -1.546 0.000 1.198 234 F HN 0.213 nan 8.300 nan 0.000 0.444 235 K N 5.068 124.924 120.400 -0.905 0.000 2.208 235 K HA 0.384 4.704 4.320 -0.000 0.000 0.247 235 K C -1.958 174.055 176.600 -0.978 0.000 0.953 235 K CA -1.078 54.755 56.287 -0.756 0.000 0.837 235 K CB 2.732 34.909 32.500 -0.538 0.000 1.131 235 K HN 0.682 nan 8.250 nan 0.000 0.431 236 Y N 1.705 121.485 120.300 -0.867 0.000 2.391 236 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 236 Y C -1.574 173.944 175.900 -0.636 0.000 0.965 236 Y CA -0.670 57.076 58.100 -0.589 0.000 1.067 236 Y CB 1.051 39.360 38.460 -0.251 0.000 1.199 236 Y HN 0.491 nan 8.280 nan 0.000 0.450 237 Y N 2.834 122.699 120.300 -0.725 0.000 2.598 237 Y HA 0.797 5.346 4.550 -0.000 0.000 0.340 237 Y C 0.400 175.999 175.900 -0.502 0.000 1.038 237 Y CA -1.061 56.797 58.100 -0.403 0.000 1.100 237 Y CB 2.269 40.692 38.460 -0.061 0.000 1.281 237 Y HN 0.752 nan 8.280 nan 0.000 0.488 238 G N -0.170 108.644 108.800 0.022 0.000 2.481 238 G HA2 0.744 4.704 3.960 -0.000 0.000 0.315 238 G HA3 0.744 4.704 3.960 -0.000 0.000 0.315 238 G C -1.795 173.201 174.900 0.161 0.000 1.231 238 G CA -0.924 44.199 45.100 0.038 0.000 0.968 238 G HN 0.795 nan 8.290 nan 0.000 0.482 239 A N 0.233 123.144 122.820 0.151 0.000 2.455 239 A HA 0.825 5.145 4.320 -0.000 0.000 0.300 239 A C -0.495 177.223 177.584 0.225 0.000 1.040 239 A CA -0.500 51.658 52.037 0.202 0.000 0.697 239 A CB 1.966 21.045 19.000 0.131 0.000 1.265 239 A HN 1.278 nan 8.150 nan 0.000 0.407 240 S N 0.175 115.995 115.700 0.200 0.000 2.536 240 S HA 0.547 5.017 4.470 -0.000 0.000 0.298 240 S C 1.161 175.825 174.600 0.108 0.000 1.083 240 S CA 0.223 58.498 58.200 0.124 0.000 0.995 240 S CB 1.510 64.740 63.200 0.050 0.000 1.058 240 S HN 1.656 nan 8.310 nan 0.000 0.488 241 S N 2.525 118.126 115.700 -0.165 0.000 2.527 241 S HA 0.238 4.708 4.470 -0.000 0.000 0.222 241 S C 0.320 174.849 174.600 -0.119 0.000 0.985 241 S CA 0.022 58.063 58.200 -0.264 0.000 0.921 241 S CB -0.232 62.460 63.200 -0.846 0.000 0.772 241 S HN 0.738 nan 8.310 nan 0.000 0.529 242 E N 2.240 122.386 120.200 -0.091 0.000 2.232 242 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 242 E C -2.645 173.947 176.600 -0.014 0.000 0.973 242 E CA -2.987 53.384 56.400 -0.049 0.000 0.849 242 E CB 1.109 30.776 29.700 -0.055 0.000 1.198 242 E HN 0.212 nan 8.360 nan 0.000 0.407 243 P HA -0.022 nan 4.420 nan 0.000 0.270 243 P C -0.660 176.640 177.300 -0.001 0.000 1.223 243 P CA -0.050 63.051 63.100 0.001 0.000 0.785 243 P CB 0.583 32.283 31.700 -0.000 0.000 0.923 244 V N 2.138 122.052 119.914 -0.000 0.000 2.350 244 V HA 0.144 4.263 4.120 -0.000 0.000 0.276 244 V C 1.096 177.185 176.094 -0.009 0.000 1.028 244 V CA -0.327 61.969 62.300 -0.006 0.000 0.860 244 V CB 0.591 32.406 31.823 -0.012 0.000 0.990 244 V HN 0.725 nan 8.190 nan 0.000 0.453 245 S N 3.888 119.583 115.700 -0.008 0.000 2.576 245 S HA 0.201 4.671 4.470 -0.000 0.000 0.276 245 S C 1.115 175.709 174.600 -0.011 0.000 1.339 245 S CA -0.334 57.861 58.200 -0.008 0.000 1.039 245 S CB 1.198 64.394 63.200 -0.007 0.000 0.902 245 S HN 0.693 nan 8.310 nan 0.000 0.516 246 K N 2.574 122.967 120.400 -0.011 0.000 2.113 246 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 246 K C 2.059 178.652 176.600 -0.011 0.000 1.047 246 K CA 2.043 58.322 56.287 -0.012 0.000 0.928 246 K CB -1.161 31.333 32.500 -0.010 0.000 0.716 246 K HN 0.794 nan 8.250 nan 0.000 0.446 247 A N 0.989 123.804 122.820 -0.008 0.000 1.858 247 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 247 A C 1.939 179.519 177.584 -0.006 0.000 1.190 247 A CA 2.009 54.042 52.037 -0.007 0.000 0.617 247 A CB -0.863 18.134 19.000 -0.005 0.000 0.827 247 A HN 0.458 nan 8.150 nan 0.000 0.443 248 D N -0.427 119.970 120.400 -0.006 0.000 2.123 248 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 248 D C 1.558 177.853 176.300 -0.008 0.000 0.992 248 D CA 1.738 55.736 54.000 -0.003 0.000 0.833 248 D CB -0.465 40.334 40.800 -0.002 0.000 0.954 248 D HN 0.565 nan 8.370 nan 0.000 0.455 249 D N 0.209 120.600 120.400 -0.015 0.000 2.144 249 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 249 D C 1.357 177.644 176.300 -0.021 0.000 0.984 249 D CA 1.016 55.001 54.000 -0.025 0.000 0.834 249 D CB 0.182 40.963 40.800 -0.032 0.000 0.955 249 D HN -0.021 nan 8.370 nan 0.000 0.465 250 D N -0.524 119.867 120.400 -0.015 0.000 2.123 250 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 250 D C 1.974 178.269 176.300 -0.009 0.000 0.976 250 D CA 1.166 55.158 54.000 -0.013 0.000 0.831 250 D CB -0.457 40.337 40.800 -0.010 0.000 0.974 250 D HN 0.275 nan 8.370 nan 0.000 0.469 251 A N 0.520 123.337 122.820 -0.005 0.000 1.972 251 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 251 A C 2.036 179.622 177.584 0.004 0.000 1.169 251 A CA 0.723 52.760 52.037 0.001 0.000 0.635 251 A CB -0.625 18.378 19.000 0.004 0.000 0.810 251 A HN 0.238 nan 8.150 nan 0.000 0.446 252 L N -0.546 120.678 121.223 0.001 0.000 2.660 252 L HA 0.007 4.347 4.340 -0.000 0.000 0.238 252 L C 1.804 178.671 176.870 -0.005 0.000 1.161 252 L CA 0.197 55.040 54.840 0.005 0.000 0.937 252 L CB -0.233 41.826 42.059 0.001 0.000 1.122 252 L HN 0.500 nan 8.230 nan 0.000 0.435 253 Q N -1.010 118.784 119.800 -0.009 0.000 2.319 253 Q HA 0.037 4.377 4.340 -0.000 0.000 0.209 253 Q C 0.910 176.902 176.000 -0.012 0.000 0.884 253 Q CA -0.140 55.654 55.803 -0.015 0.000 0.938 253 Q CB 0.627 29.355 28.738 -0.018 0.000 1.098 253 Q HN 0.266 nan 8.270 nan 0.000 0.517 254 T N 0.923 115.474 114.554 -0.004 0.000 2.891 254 T HA 0.079 4.428 4.350 -0.000 0.000 0.296 254 T C 0.077 174.771 174.700 -0.010 0.000 1.025 254 T CA -0.177 61.921 62.100 -0.003 0.000 1.149 254 T CB 0.338 69.210 68.868 0.007 0.000 1.007 254 T HN 0.269 nan 8.240 nan 0.000 0.528 255 A N 4.539 127.349 122.820 -0.018 0.000 2.462 255 A HA 0.599 4.919 4.320 -0.000 0.000 0.243 255 A C 0.891 178.451 177.584 -0.041 0.000 1.076 255 A CA -0.131 51.886 52.037 -0.035 0.000 0.773 255 A CB -0.094 18.882 19.000 -0.040 0.000 1.010 255 A HN 1.368 nan 8.150 nan 0.000 0.493 256 A N 2.513 125.290 122.820 -0.072 0.000 2.491 256 A HA 0.400 4.720 4.320 -0.000 0.000 0.261 256 A C 1.581 179.090 177.584 -0.125 0.000 1.101 256 A CA 0.364 52.351 52.037 -0.083 0.000 0.772 256 A CB -0.487 18.425 19.000 -0.147 0.000 1.043 256 A HN 1.564 nan 8.150 nan 0.000 0.501 257 T N 0.338 114.878 114.554 -0.023 0.000 2.759 257 T HA -0.255 4.094 4.350 -0.000 0.000 0.269 257 T C 1.463 176.159 174.700 -0.007 0.000 1.042 257 T CA 1.842 63.940 62.100 -0.004 0.000 1.140 257 T CB -0.677 68.218 68.868 0.045 0.000 0.864 257 T HN 0.904 nan 8.240 nan 0.000 0.455 258 H N -0.059 119.021 119.070 0.017 0.000 2.563 258 H HA 0.149 4.705 4.556 -0.000 0.000 0.272 258 H C 1.226 176.567 175.328 0.023 0.000 1.005 258 H CA 1.038 57.098 56.048 0.021 0.000 1.171 258 H CB -0.689 29.090 29.762 0.028 0.000 1.351 258 H HN 0.341 nan 8.280 nan 0.000 0.602 259 T N 1.945 116.248 114.554 -0.419 0.000 3.057 259 T HA 0.113 4.463 4.350 -0.000 0.000 0.254 259 T C 1.885 176.514 174.700 -0.118 0.000 1.094 259 T CA 0.501 62.419 62.100 -0.303 0.000 1.088 259 T CB -0.041 68.622 68.868 -0.341 0.000 0.934 259 T HN 0.635 nan 8.240 nan 0.000 0.497 260 I N -0.313 120.209 120.570 -0.079 0.000 3.861 260 I HA 0.234 4.404 4.170 -0.000 0.000 0.329 260 I C 1.607 177.716 176.117 -0.014 0.000 1.321 260 I CA -0.089 61.188 61.300 -0.038 0.000 1.126 260 I CB -0.088 37.893 38.000 -0.030 0.000 1.018 260 I HN -0.001 nan 8.210 nan 0.000 0.407 261 V N -1.419 118.493 119.914 -0.003 0.000 3.125 261 V HA 0.256 4.375 4.120 -0.000 0.000 0.249 261 V C 0.628 176.730 176.094 0.014 0.000 1.113 261 V CA 0.373 62.680 62.300 0.012 0.000 1.106 261 V CB -0.859 30.980 31.823 0.026 0.000 0.768 261 V HN 0.525 nan 8.190 nan 0.000 0.468 262 N N -0.299 118.409 118.700 0.013 0.000 2.354 262 N HA 0.310 5.049 4.740 -0.000 0.000 0.287 262 N C 0.173 175.687 175.510 0.007 0.000 1.016 262 N CA -0.103 52.956 53.050 0.015 0.000 0.871 262 N CB 2.134 40.636 38.487 0.024 0.000 1.299 262 N HN -0.115 nan 8.380 nan 0.000 0.482 263 V N 3.665 123.584 119.914 0.008 0.000 2.867 263 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 263 V C 0.932 177.029 176.094 0.005 0.000 1.099 263 V CA 1.769 64.072 62.300 0.005 0.000 1.122 263 V CB -0.870 30.957 31.823 0.006 0.000 0.708 263 V HN 0.755 nan 8.190 nan 0.000 0.490 264 N N -0.725 117.979 118.700 0.008 0.000 2.412 264 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 264 N C 0.424 175.936 175.510 0.003 0.000 1.101 264 N CA -0.002 53.052 53.050 0.006 0.000 0.881 264 N CB 0.158 38.650 38.487 0.008 0.000 0.969 264 N HN 0.264 nan 8.380 nan 0.000 0.459 265 S N 0.756 116.458 115.700 0.004 0.000 2.528 265 S HA 0.116 4.586 4.470 -0.000 0.000 0.277 265 S C 0.180 174.778 174.600 -0.003 0.000 1.297 265 S CA -0.306 57.896 58.200 0.005 0.000 1.052 265 S CB 1.012 64.212 63.200 -0.000 0.000 0.917 265 S HN 0.091 nan 8.310 nan 0.000 0.492 266 T N 6.913 121.470 114.554 0.004 0.000 2.853 266 T HA 0.195 4.545 4.350 -0.000 0.000 0.298 266 T C -2.026 172.665 174.700 -0.015 0.000 0.978 266 T CA -0.751 61.350 62.100 0.001 0.000 1.152 266 T CB 0.178 69.054 68.868 0.013 0.000 0.914 266 T HN 0.423 nan 8.240 nan 0.000 0.539 267 P HA 0.212 nan 4.420 nan 0.000 0.276 267 P C -0.588 176.689 177.300 -0.039 0.000 1.230 267 P CA -0.307 62.769 63.100 -0.040 0.000 0.776 267 P CB 0.696 32.378 31.700 -0.030 0.000 0.888 268 E N 2.112 122.277 120.200 -0.059 0.000 2.413 268 E HA 0.477 4.826 4.350 -0.000 0.000 0.277 268 E C -0.781 175.788 176.600 -0.052 0.000 0.958 268 E CA -1.287 55.086 56.400 -0.046 0.000 0.779 268 E CB 1.466 31.148 29.700 -0.029 0.000 1.278 268 E HN 0.252 nan 8.360 nan 0.000 0.456 269 R N 0.219 120.695 120.500 -0.040 0.000 2.615 269 R HA 0.372 4.712 4.340 -0.000 0.000 0.270 269 R C 0.875 177.164 176.300 -0.019 0.000 1.081 269 R CA 0.386 56.467 56.100 -0.031 0.000 1.154 269 R CB 0.670 30.950 30.300 -0.033 0.000 1.063 269 R HN 0.750 nan 8.270 nan 0.000 0.519 270 A N 1.807 124.626 122.820 -0.001 0.000 1.929 270 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 270 A C 0.697 178.314 177.584 0.055 0.000 1.176 270 A CA 0.888 52.936 52.037 0.017 0.000 0.628 270 A CB 0.338 19.348 19.000 0.016 0.000 0.816 270 A HN 0.325 nan 8.150 nan 0.000 0.444 271 V N 1.057 121.005 119.914 0.057 0.000 2.407 271 V HA 0.178 4.298 4.120 -0.000 0.000 0.291 271 V C -0.104 175.959 176.094 -0.051 0.000 1.018 271 V CA -0.648 61.700 62.300 0.081 0.000 0.842 271 V CB 1.464 33.355 31.823 0.114 0.000 0.996 271 V HN 0.417 nan 8.190 nan 0.000 0.426 272 D N 2.238 122.525 120.400 -0.188 0.000 2.178 272 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 272 D C 0.331 176.579 176.300 -0.086 0.000 0.974 272 D CA 1.518 55.399 54.000 -0.199 0.000 0.841 272 D CB 0.571 41.131 40.800 -0.401 0.000 0.953 272 D HN 0.632 nan 8.370 nan 0.000 0.478 273 D N -1.123 119.254 120.400 -0.038 0.000 2.683 273 D HA 0.267 4.907 4.640 -0.000 0.000 0.246 273 D C -1.805 174.365 176.300 -0.218 0.000 1.238 273 D CA -0.686 53.242 54.000 -0.121 0.000 0.759 273 D CB 1.897 42.595 40.800 -0.170 0.000 1.349 273 D HN -0.182 nan 8.370 nan 0.000 0.426 274 I N 1.919 122.257 120.570 -0.387 0.000 2.509 274 I HA 0.652 4.821 4.170 -0.000 0.000 0.293 274 I C -1.570 174.257 176.117 -0.485 0.000 1.020 274 I CA -0.427 60.708 61.300 -0.275 0.000 1.088 274 I CB 1.024 38.956 38.000 -0.113 0.000 1.267 274 I HN 0.225 nan 8.210 nan 0.000 0.430 275 F N 4.704 124.647 119.950 -0.011 0.000 2.532 275 F HA 0.528 5.055 4.527 -0.000 0.000 0.321 275 F C 0.361 176.155 175.800 -0.010 0.000 1.089 275 F CA -0.702 57.277 58.000 -0.034 0.000 0.926 275 F CB 2.092 41.042 39.000 -0.084 0.000 1.168 275 F HN 0.349 nan 8.300 nan 0.000 0.459 276 S N 3.916 119.718 115.700 0.169 0.000 2.461 276 S HA 0.548 5.018 4.470 -0.000 0.000 0.322 276 S C -0.741 173.920 174.600 0.101 0.000 1.063 276 S CA -0.590 57.673 58.200 0.106 0.000 1.120 276 S CB -0.164 63.069 63.200 0.055 0.000 0.968 276 S HN 0.550 nan 8.310 nan 0.000 0.467 277 L N 5.603 126.894 121.223 0.113 0.000 2.302 277 L HA 0.305 4.645 4.340 -0.000 0.000 0.285 277 L C 1.197 178.099 176.870 0.054 0.000 1.090 277 L CA -0.421 54.457 54.840 0.063 0.000 0.866 277 L CB 0.599 42.692 42.059 0.057 0.000 1.244 277 L HN 0.619 nan 8.230 nan 0.000 0.435 278 T N -0.646 113.922 114.554 0.023 0.000 2.953 278 T HA 0.012 4.362 4.350 -0.000 0.000 0.247 278 T C 0.994 175.704 174.700 0.017 0.000 1.029 278 T CA 0.702 62.816 62.100 0.024 0.000 1.144 278 T CB 0.285 69.169 68.868 0.028 0.000 0.870 278 T HN 0.665 nan 8.240 nan 0.000 0.446 279 S N -0.330 115.375 115.700 0.008 0.000 2.726 279 S HA 0.559 5.029 4.470 -0.000 0.000 0.308 279 S C 0.284 174.863 174.600 -0.035 0.000 1.115 279 S CA -0.762 57.470 58.200 0.054 0.000 0.965 279 S CB 0.609 63.866 63.200 0.096 0.000 1.145 279 S HN 0.049 nan 8.310 nan 0.000 0.532 280 F N 0.624 120.578 119.950 0.007 0.000 2.407 280 F HA 0.161 4.687 4.527 -0.000 0.000 0.299 280 F C 2.528 178.313 175.800 -0.026 0.000 1.097 280 F CA 1.046 59.036 58.000 -0.016 0.000 1.422 280 F CB -0.278 38.713 39.000 -0.014 0.000 1.067 280 F HN 0.776 nan 8.300 nan 0.000 0.539 281 E N 0.216 120.499 120.200 0.139 0.000 2.150 281 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 281 E C 1.450 178.050 176.600 -0.001 0.000 0.985 281 E CA 1.055 57.498 56.400 0.072 0.000 0.814 281 E CB 0.003 29.743 29.700 0.066 0.000 0.752 281 E HN 0.280 nan 8.360 nan 0.000 0.466 282 D N 0.417 120.801 120.400 -0.027 0.000 2.178 282 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 282 D C 1.918 178.118 176.300 -0.166 0.000 0.980 282 D CA 0.691 54.648 54.000 -0.070 0.000 0.842 282 D CB -0.066 40.707 40.800 -0.044 0.000 0.948 282 D HN 0.315 nan 8.370 nan 0.000 0.472 283 I N 1.136 121.590 120.570 -0.194 0.000 2.179 283 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 283 I C 1.857 177.759 176.117 -0.359 0.000 1.088 283 I CA 1.048 62.170 61.300 -0.297 0.000 1.357 283 I CB -0.131 37.709 38.000 -0.266 0.000 1.051 283 I HN -0.139 nan 8.210 nan 0.000 0.409 284 D N 1.160 121.431 120.400 -0.216 0.000 2.117 284 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 284 D C 2.164 178.334 176.300 -0.217 0.000 0.987 284 D CA 1.242 55.129 54.000 -0.187 0.000 0.829 284 D CB -0.237 40.623 40.800 0.099 0.000 0.961 284 D HN 0.300 nan 8.370 nan 0.000 0.460 285 K N 0.145 120.448 120.400 -0.162 0.000 2.103 285 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 285 K C 2.165 178.587 176.600 -0.296 0.000 1.048 285 K CA 0.826 57.023 56.287 -0.149 0.000 0.930 285 K CB -0.169 32.283 32.500 -0.080 0.000 0.716 285 K HN 0.192 nan 8.250 nan 0.000 0.444 286 M N 1.039 120.336 119.600 -0.505 0.000 2.067 286 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 286 M C 1.881 177.679 176.300 -0.836 0.000 1.069 286 M CA 1.601 56.307 55.300 -0.990 0.000 1.117 286 M CB -0.066 31.791 32.600 -1.237 0.000 1.334 286 M HN 0.072 nan 8.290 nan 0.000 0.407 287 L N 0.231 121.013 121.223 -0.736 0.000 2.131 287 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 287 L C 2.028 178.638 176.870 -0.433 0.000 1.092 287 L CA 1.074 55.483 54.840 -0.718 0.000 0.759 287 L CB -1.055 40.245 42.059 -1.264 0.000 0.903 287 L HN 0.340 nan 8.230 nan 0.000 0.435 288 D N -0.363 119.868 120.400 -0.281 0.000 2.117 288 D HA -0.232 4.407 4.640 -0.000 0.000 0.197 288 D C 2.148 178.370 176.300 -0.130 0.000 0.987 288 D CA 1.161 55.112 54.000 -0.081 0.000 0.829 288 D CB -0.017 40.769 40.800 -0.023 0.000 0.961 288 D HN 0.393 nan 8.370 nan 0.000 0.460 289 Q N 0.084 119.773 119.800 -0.184 0.000 2.083 289 Q HA -0.064 4.275 4.340 -0.000 0.000 0.198 289 Q C 2.398 178.303 176.000 -0.159 0.000 0.969 289 Q CA 0.636 56.368 55.803 -0.118 0.000 0.838 289 Q CB 0.017 28.738 28.738 -0.027 0.000 0.900 289 Q HN 0.257 nan 8.270 nan 0.000 0.436 290 I N 0.621 120.995 120.570 -0.327 0.000 2.208 290 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 290 I C 2.069 178.099 176.117 -0.146 0.000 1.097 290 I CA 1.183 62.277 61.300 -0.342 0.000 1.363 290 I CB -0.176 37.513 38.000 -0.519 0.000 1.051 290 I HN 0.291 nan 8.210 nan 0.000 0.413 291 I N 0.758 121.219 120.570 -0.181 0.000 2.928 291 I HA -0.058 4.112 4.170 -0.000 0.000 0.266 291 I C 0.673 176.727 176.117 -0.105 0.000 1.234 291 I CA 0.380 61.568 61.300 -0.187 0.000 1.483 291 I CB -0.179 37.588 38.000 -0.389 0.000 1.097 291 I HN 0.204 nan 8.210 nan 0.000 0.455 292 K N 1.127 121.485 120.400 -0.071 0.000 2.619 292 K HA 0.665 4.985 4.320 -0.000 0.000 0.279 292 K C -0.866 175.720 176.600 -0.023 0.000 1.071 292 K CA -0.118 56.154 56.287 -0.026 0.000 1.039 292 K CB -0.148 32.336 32.500 -0.027 0.000 1.392 292 K HN 0.042 nan 8.250 nan 0.000 0.427 293 K N 0.000 120.399 120.400 -0.001 0.000 2.780 293 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 293 K CA 0.000 56.289 56.287 0.003 0.000 0.838 293 K CB 0.000 32.507 32.500 0.011 0.000 1.064 293 K HN 0.000 nan 8.250 nan 0.000 0.543