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 3fjn_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKCHCVILND GNFIPVLGFG TALPLECPKS KAKELTKIAI DAGFHHFDSA DATA SEQUENCE SVYNTEDHVG EAIRSKIADG TVRREDIFYT SKVWCTSLHP ELVRASLERS DATA SEQUENCE LQKLQFDYVD LYLIHYPMAL KPGEENFPVD EHGKLIFDRV DLCATWEAME DATA SEQUENCE KCKDAGLTKS IGVSNFNYRQ LEMILNKPGL KYKPVCNQVE CHPYLNQMKL DATA SEQUENCE LDFCKSKDIV LVAYGVLGTQ RDGGWVDQNS PVLLDEPVLG SMAKKYNRTP DATA SEQUENCE ALIALRYQLQ RGIVVLNTSL KEERIKENMQ VFEFQLSSED MKVLDGLNRN DATA SEQUENCE MRYIPAAIFK GHPNWPFLDE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.485 174.600 -0.192 0.000 1.055 3 S CA 0.000 58.093 58.200 -0.179 0.000 1.107 3 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 4 K N 1.425 121.702 120.400 -0.205 0.000 2.476 4 K HA 0.187 4.504 4.320 -0.004 0.000 0.196 4 K C 0.399 176.835 176.600 -0.274 0.000 1.025 4 K CA 0.473 56.652 56.287 -0.181 0.000 1.138 4 K CB 0.043 32.544 32.500 0.002 0.000 0.860 4 K HN 0.830 nan 8.250 nan 0.000 0.515 5 C N -1.022 118.080 119.300 -0.330 0.000 2.322 5 C HA 0.390 4.848 4.460 -0.004 0.000 0.324 5 C C 0.267 175.121 174.990 -0.228 0.000 1.249 5 C CA -0.849 58.031 59.018 -0.230 0.000 1.453 5 C CB -0.752 26.856 27.740 -0.220 0.000 2.145 5 C HN 0.737 nan 8.230 nan 0.000 0.466 6 H N 0.759 119.672 119.070 -0.261 0.000 2.404 6 H HA -0.202 4.352 4.556 -0.004 0.000 0.323 6 H C 0.481 175.728 175.328 -0.136 0.000 1.029 6 H CA 0.768 56.645 56.048 -0.285 0.000 1.111 6 H CB -1.120 28.355 29.762 -0.480 0.000 1.524 6 H HN 0.917 nan 8.280 nan 0.000 0.394 7 C N 0.012 119.325 119.300 0.021 0.000 2.667 7 C HA 0.793 5.251 4.460 -0.004 0.000 0.323 7 C C 0.419 175.521 174.990 0.187 0.000 1.214 7 C CA -0.112 58.962 59.018 0.094 0.000 1.721 7 C CB 1.520 29.301 27.740 0.070 0.000 2.275 7 C HN 0.455 nan 8.230 nan 0.000 0.491 8 V N 0.629 120.677 119.914 0.225 0.000 3.167 8 V HA 0.699 4.816 4.120 -0.004 0.000 0.310 8 V C -0.941 175.158 176.094 0.007 0.000 1.207 8 V CA -0.766 61.657 62.300 0.205 0.000 1.059 8 V CB 1.712 33.568 31.823 0.055 0.000 1.079 8 V HN 0.844 nan 8.190 nan 0.000 0.446 9 I N 1.500 121.899 120.570 -0.283 0.000 2.359 9 I HA 0.542 4.709 4.170 -0.004 0.000 0.294 9 I C -0.371 175.533 176.117 -0.354 0.000 0.987 9 I CA -0.759 60.106 61.300 -0.725 0.000 1.225 9 I CB 1.152 38.637 38.000 -0.859 0.000 1.366 9 I HN 0.683 nan 8.210 nan 0.000 0.466 10 L N 5.746 126.788 121.223 -0.301 0.000 2.469 10 L HA 0.349 4.686 4.340 -0.004 0.000 0.253 10 L C 1.141 177.925 176.870 -0.144 0.000 1.143 10 L CA -0.643 54.103 54.840 -0.156 0.000 0.804 10 L CB 0.286 42.304 42.059 -0.068 0.000 1.214 10 L HN 0.660 nan 8.230 nan 0.000 0.476 11 N N -0.531 118.123 118.700 -0.076 0.000 2.467 11 N HA -0.149 4.589 4.740 -0.004 0.000 0.184 11 N C 0.643 176.137 175.510 -0.028 0.000 1.106 11 N CA 0.674 53.692 53.050 -0.053 0.000 0.892 11 N CB -0.425 38.046 38.487 -0.026 0.000 0.969 11 N HN 0.693 nan 8.380 nan 0.000 0.454 12 D N -1.695 118.686 120.400 -0.032 0.000 2.339 12 D HA 0.191 4.828 4.640 -0.004 0.000 0.217 12 D C 1.244 177.515 176.300 -0.049 0.000 1.050 12 D CA 0.273 54.258 54.000 -0.026 0.000 0.856 12 D CB -0.374 40.390 40.800 -0.060 0.000 0.922 12 D HN 0.302 nan 8.370 nan 0.000 0.518 13 G N -0.147 108.598 108.800 -0.092 0.000 2.195 13 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.246 13 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.246 13 G C 0.147 174.970 174.900 -0.128 0.000 0.984 13 G CA -0.158 44.876 45.100 -0.111 0.000 0.633 13 G HN 0.404 nan 8.290 nan 0.000 0.525 14 N N -0.095 118.550 118.700 -0.092 0.000 2.513 14 N HA 0.619 5.356 4.740 -0.004 0.000 0.274 14 N C -0.517 174.937 175.510 -0.093 0.000 1.189 14 N CA 0.201 53.265 53.050 0.024 0.000 0.975 14 N CB 0.542 39.090 38.487 0.103 0.000 1.157 14 N HN 0.108 nan 8.380 nan 0.000 0.465 15 F N 0.695 120.704 119.950 0.098 0.000 2.458 15 F HA 0.545 5.070 4.527 -0.005 0.000 0.330 15 F C 0.549 176.359 175.800 0.017 0.000 1.082 15 F CA -0.767 57.259 58.000 0.043 0.000 0.995 15 F CB 1.560 40.572 39.000 0.021 0.000 1.170 15 F HN 0.159 nan 8.300 nan 0.000 0.478 16 I N 4.183 124.735 120.570 -0.031 0.000 2.533 16 I HA 0.444 4.612 4.170 -0.004 0.000 0.290 16 I C -2.685 173.285 176.117 -0.245 0.000 1.056 16 I CA -2.702 58.280 61.300 -0.531 0.000 1.057 16 I CB 2.388 39.861 38.000 -0.878 0.000 1.240 16 I HN 0.260 nan 8.210 nan 0.000 0.423 17 P HA -0.011 nan 4.420 nan 0.000 0.267 17 P C 0.824 178.186 177.300 0.103 0.000 1.205 17 P CA -0.147 62.977 63.100 0.041 0.000 0.765 17 P CB 0.704 32.507 31.700 0.172 0.000 0.828 18 V N 1.957 121.933 119.914 0.105 0.000 3.217 18 V HA 0.024 4.141 4.120 -0.004 0.000 0.264 18 V C 0.645 176.787 176.094 0.079 0.000 1.135 18 V CA 0.913 63.267 62.300 0.090 0.000 1.142 18 V CB -0.767 31.116 31.823 0.100 0.000 0.754 18 V HN 0.271 nan 8.190 nan 0.000 0.484 19 L N 1.858 123.144 121.223 0.106 0.000 2.313 19 L HA 0.945 5.283 4.340 -0.004 0.000 0.283 19 L C 0.085 176.973 176.870 0.029 0.000 1.013 19 L CA 0.007 54.865 54.840 0.030 0.000 0.816 19 L CB 0.994 43.036 42.059 -0.029 0.000 1.236 19 L HN 0.212 nan 8.230 nan 0.000 0.419 20 G N 3.091 111.835 108.800 -0.093 0.000 2.630 20 G HA2 0.525 4.483 3.960 -0.004 0.000 0.296 20 G HA3 0.525 4.483 3.960 -0.004 0.000 0.296 20 G C -1.962 172.919 174.900 -0.032 0.000 1.285 20 G CA -0.529 44.345 45.100 -0.376 0.000 0.958 20 G HN 0.454 nan 8.290 nan 0.000 0.479 21 F N 1.048 120.791 119.950 -0.345 0.000 2.444 21 F HA 0.656 5.181 4.527 -0.005 0.000 0.342 21 F C 0.557 176.278 175.800 -0.132 0.000 1.121 21 F CA -0.694 57.071 58.000 -0.392 0.000 0.997 21 F CB 1.714 40.211 39.000 -0.839 0.000 1.130 21 F HN 0.606 nan 8.300 nan 0.000 0.454 22 G N 2.188 110.588 108.800 -0.667 0.000 2.395 22 G HA2 0.414 4.371 3.960 -0.004 0.000 0.283 22 G HA3 0.414 4.371 3.960 -0.004 0.000 0.283 22 G C 0.238 174.859 174.900 -0.464 0.000 1.178 22 G CA -0.082 44.779 45.100 -0.398 0.000 0.837 22 G HN 0.796 nan 8.290 nan 0.000 0.518 23 T N -1.358 113.129 114.554 -0.112 0.000 3.084 23 T HA 0.515 4.863 4.350 -0.004 0.000 0.270 23 T C 0.962 175.590 174.700 -0.119 0.000 1.008 23 T CA 0.386 62.496 62.100 0.017 0.000 0.900 23 T CB 0.375 69.394 68.868 0.253 0.000 1.084 23 T HN 0.819 nan 8.240 nan 0.000 0.538 24 A N 1.980 124.497 122.820 -0.505 0.000 2.492 24 A HA 0.632 4.950 4.320 -0.004 0.000 0.254 24 A C 0.140 177.499 177.584 -0.375 0.000 1.091 24 A CA -0.338 51.217 52.037 -0.805 0.000 0.768 24 A CB -0.120 18.086 19.000 -1.323 0.000 1.028 24 A HN 0.621 nan 8.150 nan 0.000 0.498 25 L N 3.554 124.633 121.223 -0.240 0.000 2.358 25 L HA 0.482 4.819 4.340 -0.004 0.000 0.268 25 L C -1.565 175.234 176.870 -0.120 0.000 1.032 25 L CA -2.063 52.694 54.840 -0.139 0.000 0.805 25 L CB 0.772 42.782 42.059 -0.082 0.000 1.253 25 L HN 0.564 nan 8.230 nan 0.000 0.452 26 P HA -0.026 nan 4.420 nan 0.000 0.269 26 P C 0.642 177.912 177.300 -0.050 0.000 1.209 26 P CA -0.424 62.639 63.100 -0.061 0.000 0.776 26 P CB 0.881 32.552 31.700 -0.049 0.000 0.876 27 L N 1.999 123.198 121.223 -0.040 0.000 2.151 27 L HA -0.253 4.085 4.340 -0.004 0.000 0.215 27 L C 2.256 179.108 176.870 -0.029 0.000 1.084 27 L CA 1.974 56.794 54.840 -0.032 0.000 0.764 27 L CB -0.818 41.223 42.059 -0.030 0.000 0.891 27 L HN 0.467 nan 8.230 nan 0.000 0.435 28 E N -1.453 118.730 120.200 -0.028 0.000 2.112 28 E HA -0.070 4.277 4.350 -0.004 0.000 0.190 28 E C 1.103 177.687 176.600 -0.026 0.000 0.979 28 E CA 0.601 56.987 56.400 -0.023 0.000 0.814 28 E CB -0.935 28.754 29.700 -0.020 0.000 0.762 28 E HN 0.448 nan 8.360 nan 0.000 0.460 29 C N 3.179 122.459 119.300 -0.033 0.000 2.700 29 C HA 0.266 4.724 4.460 -0.004 0.000 0.397 29 C C -1.949 173.012 174.990 -0.049 0.000 1.301 29 C CA -1.213 57.782 59.018 -0.038 0.000 2.219 29 C CB -0.248 27.468 27.740 -0.042 0.000 2.699 29 C HN 0.274 nan 8.230 nan 0.000 0.669 30 P HA 0.193 nan 4.420 nan 0.000 0.275 30 P C 0.420 177.628 177.300 -0.154 0.000 1.227 30 P CA -0.221 62.828 63.100 -0.084 0.000 0.781 30 P CB 0.491 32.147 31.700 -0.073 0.000 0.906 31 K N 1.264 121.538 120.400 -0.209 0.000 2.103 31 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 31 K C 1.837 178.007 176.600 -0.716 0.000 1.048 31 K CA 1.847 57.928 56.287 -0.344 0.000 0.930 31 K CB -1.066 31.300 32.500 -0.222 0.000 0.716 31 K HN 0.627 nan 8.250 nan 0.000 0.444 32 S N 1.159 116.393 115.700 -0.776 0.000 2.462 32 S HA -0.188 4.280 4.470 -0.004 0.000 0.243 32 S C 1.914 176.408 174.600 -0.176 0.000 1.003 32 S CA 1.492 59.405 58.200 -0.478 0.000 0.970 32 S CB -0.091 63.013 63.200 -0.159 0.000 0.762 32 S HN 0.217 nan 8.310 nan 0.000 0.510 33 K N 1.794 122.107 120.400 -0.146 0.000 2.209 33 K HA 0.168 4.485 4.320 -0.004 0.000 0.204 33 K C 2.075 178.665 176.600 -0.017 0.000 1.048 33 K CA 1.111 57.363 56.287 -0.057 0.000 0.940 33 K CB -0.877 31.597 32.500 -0.043 0.000 0.729 33 K HN 0.453 nan 8.250 nan 0.000 0.451 34 A N 0.937 123.743 122.820 -0.023 0.000 1.972 34 A HA -0.200 4.117 4.320 -0.004 0.000 0.219 34 A C 2.060 179.689 177.584 0.076 0.000 1.169 34 A CA 1.825 53.898 52.037 0.062 0.000 0.635 34 A CB -0.508 18.545 19.000 0.089 0.000 0.810 34 A HN 0.426 nan 8.150 nan 0.000 0.446 35 K N 0.443 120.883 120.400 0.067 0.000 2.001 35 K HA -0.224 4.093 4.320 -0.004 0.000 0.208 35 K C 2.048 178.655 176.600 0.012 0.000 1.048 35 K CA 1.707 58.027 56.287 0.054 0.000 0.932 35 K CB -0.289 32.264 32.500 0.087 0.000 0.715 35 K HN 0.729 nan 8.250 nan 0.000 0.437 36 E N 0.967 121.173 120.200 0.009 0.000 2.058 36 E HA -0.240 4.108 4.350 -0.004 0.000 0.194 36 E C 2.194 178.782 176.600 -0.020 0.000 0.997 36 E CA 1.405 57.802 56.400 -0.005 0.000 0.801 36 E CB -0.617 29.082 29.700 -0.001 0.000 0.746 36 E HN 0.301 nan 8.360 nan 0.000 0.450 37 L N 1.111 122.332 121.223 -0.004 0.000 2.042 37 L HA -0.151 4.186 4.340 -0.004 0.000 0.210 37 L C 2.693 179.467 176.870 -0.161 0.000 1.076 37 L CA 1.778 56.599 54.840 -0.032 0.000 0.749 37 L CB -0.810 41.319 42.059 0.118 0.000 0.893 37 L HN 0.250 nan 8.230 nan 0.000 0.432 38 T N -0.646 113.863 114.554 -0.075 0.000 2.788 38 T HA -0.180 4.167 4.350 -0.004 0.000 0.268 38 T C 1.947 176.555 174.700 -0.152 0.000 1.044 38 T CA 1.213 63.222 62.100 -0.152 0.000 1.139 38 T CB -0.063 68.699 68.868 -0.177 0.000 0.867 38 T HN 0.252 nan 8.240 nan 0.000 0.454 39 K N 0.532 120.875 120.400 -0.095 0.000 2.057 39 K HA 0.044 4.361 4.320 -0.004 0.000 0.207 39 K C 2.175 178.749 176.600 -0.044 0.000 1.049 39 K CA 1.088 57.340 56.287 -0.059 0.000 0.931 39 K CB -0.293 32.187 32.500 -0.034 0.000 0.714 39 K HN 0.298 nan 8.250 nan 0.000 0.440 40 I N 0.826 121.356 120.570 -0.068 0.000 2.163 40 I HA -0.310 3.857 4.170 -0.004 0.000 0.243 40 I C 2.423 178.501 176.117 -0.065 0.000 1.085 40 I CA 1.320 62.584 61.300 -0.060 0.000 1.347 40 I CB -0.332 37.626 38.000 -0.070 0.000 1.044 40 I HN 0.173 nan 8.210 nan 0.000 0.408 41 A N 0.682 123.386 122.820 -0.193 0.000 1.930 41 A HA -0.143 4.175 4.320 -0.004 0.000 0.217 41 A C 2.302 179.989 177.584 0.172 0.000 1.175 41 A CA 1.362 53.269 52.037 -0.217 0.000 0.627 41 A CB -0.783 17.657 19.000 -0.933 0.000 0.815 41 A HN 0.386 nan 8.150 nan 0.000 0.443 42 I N -0.160 120.524 120.570 0.190 0.000 2.226 42 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 42 I C 1.807 177.982 176.117 0.097 0.000 1.100 42 I CA 1.468 62.888 61.300 0.200 0.000 1.374 42 I CB -0.330 37.743 38.000 0.122 0.000 1.057 42 I HN 0.238 nan 8.210 nan 0.000 0.413 43 D N 0.956 121.396 120.400 0.067 0.000 2.144 43 D HA -0.099 4.539 4.640 -0.004 0.000 0.200 43 D C 2.177 178.519 176.300 0.069 0.000 0.978 43 D CA 1.347 55.378 54.000 0.052 0.000 0.833 43 D CB -0.118 40.702 40.800 0.034 0.000 0.961 43 D HN 0.314 nan 8.370 nan 0.000 0.470 44 A N -0.187 122.697 122.820 0.106 0.000 2.225 44 A HA 0.212 4.529 4.320 -0.004 0.000 0.215 44 A C 1.796 179.441 177.584 0.102 0.000 1.164 44 A CA 1.613 53.729 52.037 0.133 0.000 0.710 44 A CB -0.372 18.757 19.000 0.216 0.000 0.780 44 A HN 0.319 nan 8.150 nan 0.000 0.473 45 G N -2.831 106.016 108.800 0.079 0.000 2.159 45 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.227 45 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.227 45 G C -0.017 174.839 174.900 -0.073 0.000 0.986 45 G CA -0.129 44.972 45.100 0.001 0.000 0.651 45 G HN 0.306 nan 8.290 nan 0.000 0.523 46 F N 1.241 121.133 119.950 -0.096 0.000 2.495 46 F HA 0.456 4.980 4.527 -0.004 0.000 0.365 46 F C 1.739 177.398 175.800 -0.235 0.000 1.090 46 F CA 0.398 58.306 58.000 -0.153 0.000 1.235 46 F CB 0.658 39.474 39.000 -0.305 0.000 1.119 46 F HN 0.128 nan 8.300 nan 0.000 0.562 47 H N 0.785 119.977 119.070 0.203 0.000 3.017 47 H HA 0.031 4.585 4.556 -0.004 0.000 0.255 47 H C -0.118 175.439 175.328 0.382 0.000 0.990 47 H CA 0.136 56.380 56.048 0.327 0.000 1.205 47 H CB 0.430 30.349 29.762 0.261 0.000 1.460 47 H HN 0.574 nan 8.280 nan 0.000 0.478 48 H N -0.169 118.978 119.070 0.128 0.000 2.541 48 H HA 0.318 4.872 4.556 -0.004 0.000 0.316 48 H C -1.412 173.879 175.328 -0.063 0.000 1.043 48 H CA -0.532 55.644 56.048 0.213 0.000 1.232 48 H CB 0.352 30.207 29.762 0.156 0.000 1.406 48 H HN -0.133 nan 8.280 nan 0.000 0.469 49 F N 3.609 124.005 119.950 0.743 0.000 2.518 49 F HA 0.166 4.691 4.527 -0.003 0.000 0.323 49 F C -0.114 175.846 175.800 0.267 0.000 1.129 49 F CA -0.927 57.334 58.000 0.435 0.000 0.920 49 F CB 1.816 41.055 39.000 0.399 0.000 1.160 49 F HN 0.549 nan 8.300 nan 0.000 0.440 50 D N 2.729 123.305 120.400 0.293 0.000 2.441 50 D HA 0.315 4.952 4.640 -0.004 0.000 0.231 50 D C -1.154 175.217 176.300 0.118 0.000 1.073 50 D CA 0.239 54.332 54.000 0.155 0.000 0.850 50 D CB 1.622 42.528 40.800 0.176 0.000 1.062 50 D HN 0.493 nan 8.370 nan 0.000 0.524 51 S N 1.632 117.295 115.700 -0.061 0.000 2.671 51 S HA 0.880 5.347 4.470 -0.004 0.000 0.299 51 S C -1.291 173.190 174.600 -0.198 0.000 1.116 51 S CA -0.473 57.769 58.200 0.070 0.000 0.912 51 S CB 1.694 65.000 63.200 0.176 0.000 1.130 51 S HN 0.629 nan 8.310 nan 0.000 0.501 52 A N 0.842 123.360 122.820 -0.503 0.000 2.475 52 A HA 0.628 4.946 4.320 -0.004 0.000 0.301 52 A C 0.970 178.409 177.584 -0.241 0.000 1.059 52 A CA 0.042 51.772 52.037 -0.511 0.000 0.710 52 A CB 1.051 19.502 19.000 -0.915 0.000 1.288 52 A HN 1.270 nan 8.150 nan 0.000 0.408 53 S N 1.094 116.775 115.700 -0.032 0.000 2.372 53 S HA -0.199 4.268 4.470 -0.004 0.000 0.227 53 S C 1.680 176.264 174.600 -0.028 0.000 1.044 53 S CA 2.099 60.319 58.200 0.032 0.000 1.050 53 S CB -0.875 62.397 63.200 0.120 0.000 0.901 53 S HN 1.485 nan 8.310 nan 0.000 0.447 54 V N 0.467 120.309 119.914 -0.120 0.000 2.867 54 V HA -0.103 4.014 4.120 -0.004 0.000 0.260 54 V C 1.871 177.958 176.094 -0.012 0.000 1.099 54 V CA 1.511 63.651 62.300 -0.266 0.000 1.122 54 V CB -0.994 30.374 31.823 -0.759 0.000 0.708 54 V HN 0.638 nan 8.190 nan 0.000 0.490 55 Y N 0.089 120.390 120.300 0.001 0.000 2.457 55 Y HA 0.169 4.717 4.550 -0.004 0.000 0.292 55 Y C 1.709 177.629 175.900 0.034 0.000 1.125 55 Y CA -0.230 57.883 58.100 0.022 0.000 1.254 55 Y CB -0.762 37.728 38.460 0.049 0.000 1.012 55 Y HN 0.376 nan 8.280 nan 0.000 0.555 56 N N 0.143 118.952 118.700 0.182 0.000 2.708 56 N HA -0.177 4.561 4.740 -0.004 0.000 0.249 56 N C 0.705 176.335 175.510 0.200 0.000 1.097 56 N CA 1.398 54.534 53.050 0.144 0.000 0.710 56 N CB -1.442 37.109 38.487 0.107 0.000 1.032 56 N HN 0.586 nan 8.380 nan 0.000 0.551 57 T N -4.628 110.068 114.554 0.236 0.000 3.044 57 T HA 0.185 4.532 4.350 -0.004 0.000 0.260 57 T C 1.304 176.147 174.700 0.238 0.000 1.019 57 T CA -0.116 62.149 62.100 0.274 0.000 0.921 57 T CB 0.486 69.485 68.868 0.218 0.000 1.053 57 T HN 0.166 nan 8.240 nan 0.000 0.533 58 E N 2.099 122.393 120.200 0.156 0.000 2.085 58 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 58 E C 1.637 178.175 176.600 -0.104 0.000 0.994 58 E CA 1.842 58.270 56.400 0.047 0.000 0.801 58 E CB -0.206 29.509 29.700 0.026 0.000 0.743 58 E HN 0.795 nan 8.360 nan 0.000 0.453 59 D N 0.419 120.733 120.400 -0.145 0.000 2.092 59 D HA -0.215 4.423 4.640 -0.004 0.000 0.193 59 D C 1.833 177.941 176.300 -0.321 0.000 0.994 59 D CA 1.443 55.260 54.000 -0.306 0.000 0.828 59 D CB -0.706 39.840 40.800 -0.424 0.000 0.963 59 D HN 0.301 nan 8.370 nan 0.000 0.450 60 H N 0.234 119.282 119.070 -0.037 0.000 2.321 60 H HA -0.020 4.533 4.556 -0.004 0.000 0.300 60 H C 2.500 177.805 175.328 -0.039 0.000 1.087 60 H CA 1.276 57.308 56.048 -0.026 0.000 1.319 60 H CB -0.528 29.234 29.762 0.001 0.000 1.379 60 H HN 0.088 nan 8.280 nan 0.000 0.501 61 V N 0.771 120.741 119.914 0.093 0.000 2.392 61 V HA -0.185 3.932 4.120 -0.004 0.000 0.249 61 V C 2.741 178.779 176.094 -0.093 0.000 1.059 61 V CA 1.858 64.174 62.300 0.027 0.000 1.051 61 V CB -1.029 30.884 31.823 0.150 0.000 0.658 61 V HN 0.554 nan 8.190 nan 0.000 0.455 62 G N -1.219 107.458 108.800 -0.205 0.000 2.448 62 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.218 62 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.218 62 G C 1.516 176.342 174.900 -0.123 0.000 1.135 62 G CA 0.729 45.647 45.100 -0.304 0.000 0.784 62 G HN 0.562 nan 8.290 nan 0.000 0.543 63 E N 0.294 120.429 120.200 -0.107 0.000 2.072 63 E HA 0.040 4.388 4.350 -0.004 0.000 0.190 63 E C 2.805 179.384 176.600 -0.035 0.000 0.982 63 E CA 0.706 57.069 56.400 -0.061 0.000 0.803 63 E CB -0.131 29.530 29.700 -0.066 0.000 0.755 63 E HN 0.311 nan 8.360 nan 0.000 0.453 64 A N 1.279 124.074 122.820 -0.041 0.000 1.883 64 A HA -0.200 4.117 4.320 -0.004 0.000 0.217 64 A C 2.140 179.686 177.584 -0.063 0.000 1.186 64 A CA 1.481 53.487 52.037 -0.052 0.000 0.624 64 A CB -0.700 18.255 19.000 -0.075 0.000 0.822 64 A HN 0.310 nan 8.150 nan 0.000 0.444 65 I N -0.959 119.569 120.570 -0.070 0.000 2.252 65 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 65 I C 2.731 178.855 176.117 0.013 0.000 1.102 65 I CA 1.420 62.702 61.300 -0.031 0.000 1.385 65 I CB -0.404 37.623 38.000 0.045 0.000 1.064 65 I HN 0.294 nan 8.210 nan 0.000 0.414 66 R N 0.405 120.931 120.500 0.044 0.000 2.120 66 R HA -0.157 4.181 4.340 -0.004 0.000 0.234 66 R C 2.542 178.843 176.300 0.001 0.000 1.123 66 R CA 1.641 57.757 56.100 0.026 0.000 0.975 66 R CB -0.500 29.830 30.300 0.049 0.000 0.866 66 R HN 0.381 nan 8.270 nan 0.000 0.446 67 S N 1.002 116.699 115.700 -0.005 0.000 2.368 67 S HA -0.112 4.356 4.470 -0.004 0.000 0.225 67 S C 1.758 176.355 174.600 -0.005 0.000 1.030 67 S CA 0.983 59.179 58.200 -0.007 0.000 0.999 67 S CB 0.080 63.275 63.200 -0.010 0.000 0.844 67 S HN 0.119 nan 8.310 nan 0.000 0.459 68 K N 0.796 121.193 120.400 -0.006 0.000 2.288 68 K HA 0.182 4.499 4.320 -0.004 0.000 0.201 68 K C 2.002 178.607 176.600 0.008 0.000 1.048 68 K CA 0.768 57.056 56.287 0.002 0.000 0.956 68 K CB -0.423 32.079 32.500 0.003 0.000 0.746 68 K HN 0.533 nan 8.250 nan 0.000 0.461 69 I N 0.709 121.279 120.570 0.000 0.000 2.277 69 I HA -0.164 4.004 4.170 -0.004 0.000 0.243 69 I C 2.459 178.573 176.117 -0.004 0.000 1.094 69 I CA 0.767 62.064 61.300 -0.005 0.000 1.393 69 I CB -0.433 37.550 38.000 -0.029 0.000 1.078 69 I HN -0.019 nan 8.210 nan 0.000 0.417 70 A N 1.606 124.422 122.820 -0.006 0.000 1.892 70 A HA -0.283 4.034 4.320 -0.004 0.000 0.218 70 A C 1.769 179.353 177.584 -0.000 0.000 1.188 70 A CA 2.472 54.506 52.037 -0.004 0.000 0.631 70 A CB -0.812 18.185 19.000 -0.004 0.000 0.822 70 A HN 0.615 nan 8.150 nan 0.000 0.447 71 D N -2.404 117.998 120.400 0.002 0.000 2.328 71 D HA 0.318 4.955 4.640 -0.004 0.000 0.226 71 D C 1.044 177.349 176.300 0.009 0.000 1.066 71 D CA 0.882 54.885 54.000 0.005 0.000 0.861 71 D CB -0.532 40.271 40.800 0.005 0.000 0.912 71 D HN 0.900 nan 8.370 nan 0.000 0.521 72 G N -0.763 108.043 108.800 0.010 0.000 2.157 72 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.248 72 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.248 72 G C 1.121 176.035 174.900 0.023 0.000 0.979 72 G CA 0.596 45.704 45.100 0.014 0.000 0.650 72 G HN 0.363 nan 8.290 nan 0.000 0.529 73 T N -0.577 113.992 114.554 0.025 0.000 2.770 73 T HA 0.258 4.605 4.350 -0.004 0.000 0.263 73 T C 1.409 176.141 174.700 0.053 0.000 1.039 73 T CA 1.843 63.964 62.100 0.034 0.000 1.142 73 T CB -0.085 68.800 68.868 0.029 0.000 0.868 73 T HN 1.414 nan 8.240 nan 0.000 0.435 74 V N -1.057 118.891 119.914 0.056 0.000 3.074 74 V HA 0.712 4.830 4.120 -0.004 0.000 0.314 74 V C -0.621 175.510 176.094 0.061 0.000 1.117 74 V CA -1.685 60.667 62.300 0.088 0.000 1.014 74 V CB 2.132 34.028 31.823 0.122 0.000 1.057 74 V HN -0.013 nan 8.190 nan 0.000 0.438 75 R N 0.120 120.663 120.500 0.071 0.000 2.532 75 R HA 0.516 4.853 4.340 -0.004 0.000 0.272 75 R C 1.145 177.467 176.300 0.037 0.000 1.032 75 R CA -0.715 55.408 56.100 0.039 0.000 1.089 75 R CB 0.876 31.197 30.300 0.034 0.000 1.098 75 R HN 0.834 nan 8.270 nan 0.000 0.526 76 R N 1.813 122.301 120.500 -0.021 0.000 2.081 76 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 76 R C 1.572 177.876 176.300 0.006 0.000 1.131 76 R CA 2.265 58.314 56.100 -0.084 0.000 0.960 76 R CB -0.218 29.969 30.300 -0.188 0.000 0.856 76 R HN 0.804 nan 8.270 nan 0.000 0.436 77 E N -0.523 119.709 120.200 0.053 0.000 2.268 77 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 77 E C 0.345 177.015 176.600 0.116 0.000 0.995 77 E CA 1.351 57.809 56.400 0.096 0.000 0.836 77 E CB -0.165 29.572 29.700 0.061 0.000 0.763 77 E HN 0.381 nan 8.360 nan 0.000 0.491 78 D N 0.553 121.030 120.400 0.129 0.000 2.355 78 D HA 0.075 4.712 4.640 -0.004 0.000 0.218 78 D C 0.347 176.851 176.300 0.340 0.000 1.004 78 D CA 0.318 54.429 54.000 0.186 0.000 0.880 78 D CB 0.355 41.294 40.800 0.231 0.000 0.911 78 D HN 0.201 nan 8.370 nan 0.000 0.528 79 I N 0.649 121.394 120.570 0.292 0.000 2.392 79 I HA 0.232 4.400 4.170 -0.004 0.000 0.295 79 I C -0.407 175.944 176.117 0.389 0.000 0.985 79 I CA -0.879 60.656 61.300 0.392 0.000 1.221 79 I CB 1.155 39.316 38.000 0.267 0.000 1.366 79 I HN -0.221 nan 8.210 nan 0.000 0.467 80 F N 7.612 127.781 119.950 0.366 0.000 2.325 80 F HA 0.330 4.855 4.527 -0.003 0.000 0.369 80 F C -0.856 175.158 175.800 0.356 0.000 1.095 80 F CA -0.632 57.521 58.000 0.255 0.000 1.082 80 F CB 0.667 39.713 39.000 0.078 0.000 1.289 80 F HN 0.364 nan 8.300 nan 0.000 0.462 81 Y N 4.815 125.159 120.300 0.074 0.000 2.331 81 Y HA 0.501 5.049 4.550 -0.004 0.000 0.338 81 Y C -0.464 175.495 175.900 0.098 0.000 0.992 81 Y CA -0.392 57.847 58.100 0.232 0.000 1.121 81 Y CB 1.274 39.898 38.460 0.274 0.000 1.184 81 Y HN 0.460 nan 8.280 nan 0.000 0.469 82 T N 4.701 119.031 114.554 -0.375 0.000 2.823 82 T HA 0.445 4.793 4.350 -0.004 0.000 0.279 82 T C -0.741 173.763 174.700 -0.327 0.000 0.998 82 T CA -0.601 61.405 62.100 -0.157 0.000 0.994 82 T CB 1.485 70.418 68.868 0.109 0.000 0.960 82 T HN 0.608 nan 8.240 nan 0.000 0.448 83 S N 1.773 117.504 115.700 0.051 0.000 2.806 83 S HA 0.802 5.270 4.470 -0.004 0.000 0.315 83 S C -1.494 173.212 174.600 0.178 0.000 1.127 83 S CA -0.839 57.447 58.200 0.143 0.000 0.918 83 S CB 0.851 64.238 63.200 0.310 0.000 1.240 83 S HN 0.646 nan 8.310 nan 0.000 0.552 84 K N 0.878 121.354 120.400 0.127 0.000 2.543 84 K HA 0.410 4.727 4.320 -0.004 0.000 0.255 84 K C -1.678 174.985 176.600 0.104 0.000 0.934 84 K CA -0.678 55.579 56.287 -0.050 0.000 0.810 84 K CB 1.937 34.272 32.500 -0.275 0.000 1.315 84 K HN 0.385 nan 8.250 nan 0.000 0.433 85 V N 3.830 123.721 119.914 -0.040 0.000 2.583 85 V HA 0.265 4.383 4.120 -0.004 0.000 0.287 85 V C -0.195 176.053 176.094 0.256 0.000 1.051 85 V CA -0.312 62.074 62.300 0.143 0.000 1.010 85 V CB 0.429 32.275 31.823 0.039 0.000 0.988 85 V HN 0.790 nan 8.190 nan 0.000 0.478 86 W N 5.912 127.267 121.300 0.092 0.000 2.116 86 W HA 0.210 4.867 4.660 -0.005 0.000 0.374 86 W C 0.979 177.524 176.519 0.043 0.000 1.445 86 W CA -0.710 56.681 57.345 0.077 0.000 1.582 86 W CB 1.445 30.925 29.460 0.033 0.000 1.263 86 W HN 0.703 nan 8.180 nan 0.000 0.683 87 C N 0.724 119.262 119.300 -1.270 0.000 2.432 87 C HA -0.162 4.295 4.460 -0.004 0.000 0.280 87 C C 2.492 177.244 174.990 -0.397 0.000 1.353 87 C CA 1.706 60.209 59.018 -0.858 0.000 1.766 87 C CB -1.776 25.318 27.740 -1.077 0.000 1.924 87 C HN 0.714 nan 8.230 nan 0.000 0.509 88 T N -2.621 111.795 114.554 -0.230 0.000 3.118 88 T HA -0.012 4.336 4.350 -0.004 0.000 0.260 88 T C 1.078 175.792 174.700 0.022 0.000 1.139 88 T CA 0.955 63.051 62.100 -0.007 0.000 1.085 88 T CB -0.157 68.805 68.868 0.158 0.000 0.934 88 T HN 0.358 nan 8.240 nan 0.000 0.518 89 S N 0.139 115.850 115.700 0.019 0.000 2.835 89 S HA 0.482 4.950 4.470 -0.004 0.000 0.248 89 S C 0.886 175.518 174.600 0.053 0.000 1.070 89 S CA -0.492 57.756 58.200 0.079 0.000 1.090 89 S CB 0.007 63.297 63.200 0.150 0.000 0.978 89 S HN 0.373 nan 8.310 nan 0.000 0.510 90 L N 0.293 121.497 121.223 -0.031 0.000 2.515 90 L HA 0.237 4.575 4.340 -0.004 0.000 0.223 90 L C 0.221 177.112 176.870 0.036 0.000 1.079 90 L CA 0.117 54.945 54.840 -0.020 0.000 0.857 90 L CB -0.176 41.831 42.059 -0.087 0.000 1.050 90 L HN 0.346 nan 8.230 nan 0.000 0.476 91 H N 2.451 121.553 119.070 0.053 0.000 3.192 91 H HA -0.030 4.524 4.556 -0.004 0.000 0.295 91 H C -1.367 173.997 175.328 0.060 0.000 0.943 91 H CA -1.365 54.715 56.048 0.054 0.000 1.416 91 H CB 0.362 30.154 29.762 0.050 0.000 1.434 91 H HN 0.058 nan 8.280 nan 0.000 0.565 92 P HA -0.128 nan 4.420 nan 0.000 0.231 92 P C 0.978 178.340 177.300 0.103 0.000 1.158 92 P CA 0.993 64.169 63.100 0.127 0.000 0.763 92 P CB 0.405 32.169 31.700 0.107 0.000 0.805 93 E N 0.136 120.399 120.200 0.105 0.000 2.472 93 E HA 0.021 4.368 4.350 -0.004 0.000 0.196 93 E C 1.503 178.157 176.600 0.090 0.000 1.033 93 E CA 0.223 56.669 56.400 0.076 0.000 0.886 93 E CB -0.561 29.166 29.700 0.045 0.000 0.944 93 E HN 0.304 nan 8.360 nan 0.000 0.492 94 L N 0.628 121.926 121.223 0.125 0.000 2.616 94 L HA 0.138 4.475 4.340 -0.004 0.000 0.229 94 L C 2.155 179.103 176.870 0.130 0.000 1.110 94 L CA -0.116 54.799 54.840 0.125 0.000 0.884 94 L CB 0.411 42.559 42.059 0.150 0.000 1.115 94 L HN -0.082 nan 8.230 nan 0.000 0.481 95 V N 0.361 120.355 119.914 0.134 0.000 2.358 95 V HA -0.248 3.869 4.120 -0.004 0.000 0.246 95 V C 2.633 178.838 176.094 0.185 0.000 1.047 95 V CA 1.897 64.299 62.300 0.169 0.000 1.035 95 V CB -0.456 31.456 31.823 0.148 0.000 0.658 95 V HN 0.455 nan 8.190 nan 0.000 0.452 96 R N 0.194 120.763 120.500 0.116 0.000 2.090 96 R HA -0.049 4.289 4.340 -0.004 0.000 0.228 96 R C 2.209 178.536 176.300 0.044 0.000 1.110 96 R CA 1.364 57.505 56.100 0.067 0.000 0.973 96 R CB -0.382 29.943 30.300 0.042 0.000 0.869 96 R HN 0.466 nan 8.270 nan 0.000 0.440 97 A N -0.332 122.525 122.820 0.061 0.000 1.969 97 A HA -0.116 4.202 4.320 -0.004 0.000 0.218 97 A C 2.100 179.719 177.584 0.059 0.000 1.169 97 A CA 1.656 53.723 52.037 0.050 0.000 0.635 97 A CB -0.563 18.471 19.000 0.057 0.000 0.810 97 A HN 0.422 nan 8.150 nan 0.000 0.445 98 S N -0.782 114.978 115.700 0.101 0.000 2.371 98 S HA -0.106 4.362 4.470 -0.004 0.000 0.224 98 S C 1.907 176.553 174.600 0.076 0.000 1.029 98 S CA 1.340 59.614 58.200 0.123 0.000 0.978 98 S CB -0.412 62.907 63.200 0.198 0.000 0.833 98 S HN 0.451 nan 8.310 nan 0.000 0.466 99 L N 2.058 123.292 121.223 0.019 0.000 1.989 99 L HA -0.033 4.305 4.340 -0.004 0.000 0.211 99 L C 2.193 178.984 176.870 -0.130 0.000 1.071 99 L CA 2.151 56.867 54.840 -0.207 0.000 0.749 99 L CB -1.131 40.655 42.059 -0.454 0.000 0.890 99 L HN 0.333 nan 8.230 nan 0.000 0.431 100 E N -0.909 119.247 120.200 -0.073 0.000 2.118 100 E HA -0.281 4.067 4.350 -0.004 0.000 0.195 100 E C 2.338 178.912 176.600 -0.042 0.000 0.992 100 E CA 1.394 57.764 56.400 -0.050 0.000 0.804 100 E CB -0.161 29.525 29.700 -0.024 0.000 0.741 100 E HN 0.430 nan 8.360 nan 0.000 0.458 101 R N 0.121 120.608 120.500 -0.023 0.000 2.090 101 R HA -0.071 4.266 4.340 -0.004 0.000 0.228 101 R C 2.180 178.455 176.300 -0.040 0.000 1.110 101 R CA 1.543 57.632 56.100 -0.018 0.000 0.973 101 R CB -0.056 30.250 30.300 0.011 0.000 0.869 101 R HN -0.010 nan 8.270 nan 0.000 0.440 102 S N 1.164 116.839 115.700 -0.041 0.000 2.356 102 S HA -0.094 4.373 4.470 -0.004 0.000 0.223 102 S C 1.857 176.365 174.600 -0.153 0.000 1.032 102 S CA 1.357 59.515 58.200 -0.071 0.000 1.005 102 S CB -0.192 62.996 63.200 -0.020 0.000 0.867 102 S HN 0.298 nan 8.310 nan 0.000 0.449 103 L N 0.995 122.134 121.223 -0.141 0.000 2.131 103 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 103 L C 2.729 179.516 176.870 -0.138 0.000 1.092 103 L CA 1.100 55.848 54.840 -0.154 0.000 0.759 103 L CB -0.507 41.506 42.059 -0.077 0.000 0.903 103 L HN 0.276 nan 8.230 nan 0.000 0.435 104 Q N 0.854 120.594 119.800 -0.100 0.000 2.050 104 Q HA -0.202 4.135 4.340 -0.004 0.000 0.202 104 Q C 2.135 178.064 176.000 -0.118 0.000 0.980 104 Q CA 1.744 57.496 55.803 -0.084 0.000 0.840 104 Q CB -0.020 28.685 28.738 -0.055 0.000 0.898 104 Q HN 0.272 nan 8.270 nan 0.000 0.424 105 K N -0.438 119.882 120.400 -0.134 0.000 2.074 105 K HA -0.159 4.158 4.320 -0.004 0.000 0.209 105 K C 2.026 178.476 176.600 -0.250 0.000 1.048 105 K CA 1.595 57.784 56.287 -0.163 0.000 0.926 105 K CB -0.219 32.199 32.500 -0.137 0.000 0.713 105 K HN 0.227 nan 8.250 nan 0.000 0.444 106 L N 0.531 121.532 121.223 -0.370 0.000 2.179 106 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 106 L C 0.398 177.024 176.870 -0.407 0.000 1.096 106 L CA 0.581 55.031 54.840 -0.649 0.000 0.779 106 L CB -0.259 41.033 42.059 -1.279 0.000 0.922 106 L HN 0.259 nan 8.230 nan 0.000 0.443 107 Q N -0.806 118.874 119.800 -0.201 0.000 2.470 107 Q HA -0.199 4.138 4.340 -0.004 0.000 0.294 107 Q C -0.799 175.345 176.000 0.240 0.000 1.356 107 Q CA 0.252 56.047 55.803 -0.014 0.000 0.805 107 Q CB -2.084 26.653 28.738 -0.002 0.000 1.157 107 Q HN 0.218 nan 8.270 nan 0.000 0.431 108 F N 0.137 119.970 119.950 -0.195 0.000 2.450 108 F HA 0.289 4.814 4.527 -0.004 0.000 0.328 108 F C 1.552 177.268 175.800 -0.141 0.000 1.068 108 F CA -1.511 56.354 58.000 -0.224 0.000 1.007 108 F CB 0.730 39.514 39.000 -0.360 0.000 1.251 108 F HN -0.119 nan 8.300 nan 0.000 0.492 109 D N -0.436 120.011 120.400 0.078 0.000 2.355 109 D HA 0.007 4.645 4.640 -0.004 0.000 0.206 109 D C -0.269 176.148 176.300 0.195 0.000 1.010 109 D CA 1.105 55.173 54.000 0.114 0.000 0.875 109 D CB 0.246 41.125 40.800 0.132 0.000 0.966 109 D HN 0.466 nan 8.370 nan 0.000 0.512 110 Y N -0.954 119.359 120.300 0.022 0.000 2.655 110 Y HA 0.541 5.089 4.550 -0.004 0.000 0.336 110 Y C -0.580 175.377 175.900 0.094 0.000 1.154 110 Y CA -1.848 56.254 58.100 0.004 0.000 1.055 110 Y CB 0.780 39.213 38.460 -0.045 0.000 1.295 110 Y HN -0.225 nan 8.280 nan 0.000 0.465 111 V N -1.495 118.486 119.914 0.111 0.000 3.093 111 V HA 0.494 4.612 4.120 -0.004 0.000 0.320 111 V C 0.003 176.203 176.094 0.177 0.000 1.093 111 V CA -0.424 61.961 62.300 0.142 0.000 1.016 111 V CB 1.993 33.959 31.823 0.239 0.000 1.096 111 V HN 0.991 nan 8.190 nan 0.000 0.452 112 D N -0.002 120.388 120.400 -0.017 0.000 2.271 112 D HA 0.194 4.832 4.640 -0.004 0.000 0.206 112 D C -0.073 175.977 176.300 -0.416 0.000 0.967 112 D CA 1.182 54.953 54.000 -0.381 0.000 0.867 112 D CB 1.007 41.122 40.800 -1.141 0.000 0.960 112 D HN 0.395 nan 8.370 nan 0.000 0.509 113 L N -0.198 120.926 121.223 -0.166 0.000 2.505 113 L HA 0.357 4.694 4.340 -0.004 0.000 0.259 113 L C -2.196 174.794 176.870 0.199 0.000 0.952 113 L CA -0.894 53.988 54.840 0.070 0.000 0.840 113 L CB 2.323 44.536 42.059 0.256 0.000 1.358 113 L HN -0.217 nan 8.230 nan 0.000 0.409 114 Y N 4.829 125.145 120.300 0.027 0.000 2.315 114 Y HA 0.682 5.230 4.550 -0.004 0.000 0.324 114 Y C -1.699 174.216 175.900 0.025 0.000 1.062 114 Y CA -1.010 57.101 58.100 0.018 0.000 1.159 114 Y CB 1.210 39.672 38.460 0.002 0.000 1.145 114 Y HN 0.559 nan 8.280 nan 0.000 0.442 115 L N 5.951 127.021 121.223 -0.256 0.000 2.332 115 L HA 0.575 4.912 4.340 -0.004 0.000 0.269 115 L C -0.358 176.336 176.870 -0.294 0.000 1.016 115 L CA -1.312 53.411 54.840 -0.196 0.000 0.809 115 L CB 1.973 43.968 42.059 -0.107 0.000 1.280 115 L HN 0.506 nan 8.230 nan 0.000 0.447 116 I N 0.468 120.978 120.570 -0.100 0.000 2.337 116 I HA 0.044 4.212 4.170 -0.004 0.000 0.291 116 I C 1.085 177.265 176.117 0.104 0.000 1.046 116 I CA 0.074 61.388 61.300 0.022 0.000 1.324 116 I CB 1.008 39.116 38.000 0.180 0.000 1.409 116 I HN 0.636 nan 8.210 nan 0.000 0.494 117 H N 5.773 124.846 119.070 0.003 0.000 2.307 117 H HA -0.008 4.546 4.556 -0.004 0.000 0.303 117 H C -0.099 175.106 175.328 -0.204 0.000 1.073 117 H CA 1.257 57.297 56.048 -0.013 0.000 1.338 117 H CB 0.411 30.297 29.762 0.206 0.000 1.389 117 H HN 0.500 nan 8.280 nan 0.000 0.503 118 Y N -1.605 118.706 120.300 0.020 0.000 2.686 118 Y HA 0.274 4.822 4.550 -0.004 0.000 0.330 118 Y C -1.657 174.114 175.900 -0.214 0.000 1.082 118 Y CA -2.637 55.350 58.100 -0.189 0.000 1.158 118 Y CB 1.319 39.436 38.460 -0.571 0.000 1.333 118 Y HN 0.050 nan 8.280 nan 0.000 0.519 119 P HA 0.146 nan 4.420 nan 0.000 0.256 119 P C -0.824 176.205 177.300 -0.451 0.000 1.384 119 P CA 0.894 63.632 63.100 -0.604 0.000 0.879 119 P CB 0.192 31.223 31.700 -1.115 0.000 1.403 120 M N 0.100 119.438 119.600 -0.437 0.000 2.263 120 M HA 0.560 5.037 4.480 -0.004 0.000 0.295 120 M C -0.495 175.617 176.300 -0.314 0.000 1.028 120 M CA -0.785 54.169 55.300 -0.575 0.000 0.921 120 M CB 3.027 35.041 32.600 -0.977 0.000 1.601 120 M HN -0.206 nan 8.290 nan 0.000 0.440 121 A N 4.522 127.287 122.820 -0.091 0.000 2.310 121 A HA 0.885 5.203 4.320 -0.004 0.000 0.299 121 A C -0.753 176.872 177.584 0.069 0.000 1.147 121 A CA -0.476 51.520 52.037 -0.068 0.000 0.818 121 A CB 0.669 19.612 19.000 -0.095 0.000 1.096 121 A HN 0.898 nan 8.150 nan 0.000 0.495 122 L N 0.903 122.108 121.223 -0.029 0.000 2.286 122 L HA 0.466 4.803 4.340 -0.004 0.000 0.265 122 L C 0.585 177.463 176.870 0.014 0.000 1.012 122 L CA -1.095 53.774 54.840 0.049 0.000 0.818 122 L CB 1.472 43.540 42.059 0.014 0.000 1.337 122 L HN 0.804 nan 8.230 nan 0.000 0.438 123 K N 1.895 122.322 120.400 0.044 0.000 2.477 123 K HA -0.000 4.318 4.320 -0.004 0.000 0.275 123 K C -2.266 174.368 176.600 0.056 0.000 1.054 123 K CA -0.957 55.360 56.287 0.049 0.000 1.135 123 K CB 0.332 32.857 32.500 0.041 0.000 0.854 123 K HN 0.144 nan 8.250 nan 0.000 0.484 124 P HA 0.059 nan 4.420 nan 0.000 0.266 124 P C -0.509 176.845 177.300 0.091 0.000 1.195 124 P CA 0.125 63.284 63.100 0.100 0.000 0.768 124 P CB 1.009 32.804 31.700 0.159 0.000 0.838 125 G N 1.525 110.382 108.800 0.094 0.000 2.340 125 G HA2 0.056 4.014 3.960 -0.004 0.000 0.300 125 G HA3 0.056 4.014 3.960 -0.004 0.000 0.300 125 G C 0.299 175.255 174.900 0.094 0.000 1.488 125 G CA -0.470 44.681 45.100 0.085 0.000 0.878 125 G HN 0.366 nan 8.290 nan 0.000 0.618 126 E N -0.199 120.048 120.200 0.079 0.000 2.049 126 E HA -0.124 4.223 4.350 -0.004 0.000 0.198 126 E C 1.101 177.755 176.600 0.090 0.000 1.007 126 E CA 1.587 58.034 56.400 0.078 0.000 0.809 126 E CB 0.037 29.774 29.700 0.061 0.000 0.749 126 E HN 0.511 nan 8.360 nan 0.000 0.450 127 E N 0.538 120.792 120.200 0.090 0.000 2.585 127 E HA -0.091 4.257 4.350 -0.004 0.000 0.252 127 E C 0.125 176.805 176.600 0.133 0.000 0.981 127 E CA 0.212 56.678 56.400 0.109 0.000 0.943 127 E CB 0.209 29.970 29.700 0.100 0.000 0.923 127 E HN 0.199 nan 8.360 nan 0.000 0.486 128 N N 3.293 122.073 118.700 0.134 0.000 2.333 128 N HA -0.044 4.694 4.740 -0.004 0.000 0.178 128 N C -0.274 175.210 175.510 -0.043 0.000 1.018 128 N CA 0.684 53.765 53.050 0.051 0.000 0.882 128 N CB 0.091 38.484 38.487 -0.157 0.000 0.984 128 N HN 0.377 nan 8.380 nan 0.000 0.434 129 F N 1.658 121.724 119.950 0.192 0.000 2.471 129 F HA 0.342 4.866 4.527 -0.004 0.000 0.318 129 F C -2.132 173.703 175.800 0.059 0.000 1.308 129 F CA -1.961 56.126 58.000 0.146 0.000 1.162 129 F CB 1.121 40.175 39.000 0.089 0.000 1.383 129 F HN -0.193 nan 8.300 nan 0.000 0.552 130 P HA 0.119 nan 4.420 nan 0.000 0.271 130 P C -0.411 176.904 177.300 0.024 0.000 1.233 130 P CA 0.277 63.423 63.100 0.077 0.000 0.764 130 P CB 1.603 33.334 31.700 0.051 0.000 0.825 131 V N 0.793 120.711 119.914 0.006 0.000 3.019 131 V HA 0.594 4.711 4.120 -0.004 0.000 0.317 131 V C 0.003 176.064 176.094 -0.055 0.000 1.094 131 V CA -1.102 61.174 62.300 -0.041 0.000 1.000 131 V CB 1.918 33.725 31.823 -0.027 0.000 1.060 131 V HN 0.488 nan 8.190 nan 0.000 0.443 132 D N 1.236 121.590 120.400 -0.076 0.000 2.451 132 D HA 0.141 4.779 4.640 -0.004 0.000 0.259 132 D C 1.187 177.408 176.300 -0.131 0.000 1.201 132 D CA 0.005 53.952 54.000 -0.088 0.000 1.028 132 D CB 0.436 41.198 40.800 -0.064 0.000 1.095 132 D HN 0.770 nan 8.370 nan 0.000 0.539 133 E N 0.238 120.293 120.200 -0.242 0.000 2.219 133 E HA -0.307 4.041 4.350 -0.004 0.000 0.198 133 E C 0.661 177.066 176.600 -0.325 0.000 0.998 133 E CA 1.493 57.699 56.400 -0.323 0.000 0.818 133 E CB -0.870 28.559 29.700 -0.452 0.000 0.741 133 E HN 0.679 nan 8.360 nan 0.000 0.477 134 H N -0.255 118.789 119.070 -0.043 0.000 2.524 134 H HA 0.351 4.905 4.556 -0.004 0.000 0.280 134 H C 1.126 176.424 175.328 -0.051 0.000 1.018 134 H CA 0.189 56.211 56.048 -0.044 0.000 1.165 134 H CB 0.759 30.492 29.762 -0.048 0.000 1.411 134 H HN 0.398 nan 8.280 nan 0.000 0.569 135 G N 1.233 110.036 108.800 0.006 0.000 2.155 135 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.257 135 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.257 135 G C 0.045 174.925 174.900 -0.034 0.000 0.983 135 G CA -0.153 44.938 45.100 -0.015 0.000 0.676 135 G HN 0.372 nan 8.290 nan 0.000 0.528 136 K N 0.228 120.602 120.400 -0.044 0.000 2.234 136 K HA 0.509 4.827 4.320 -0.004 0.000 0.282 136 K C 0.985 177.469 176.600 -0.193 0.000 1.039 136 K CA -0.706 55.509 56.287 -0.120 0.000 0.928 136 K CB 1.476 33.900 32.500 -0.126 0.000 1.039 136 K HN 0.219 nan 8.250 nan 0.000 0.470 137 L N 3.454 124.520 121.223 -0.261 0.000 2.506 137 L HA 0.012 4.349 4.340 -0.004 0.000 0.281 137 L C 0.380 176.954 176.870 -0.494 0.000 1.228 137 L CA 0.186 54.846 54.840 -0.299 0.000 0.850 137 L CB 0.196 42.081 42.059 -0.291 0.000 1.110 137 L HN 0.474 nan 8.230 nan 0.000 0.496 138 I N 3.382 123.783 120.570 -0.282 0.000 2.282 138 I HA 0.160 4.327 4.170 -0.004 0.000 0.290 138 I C -0.238 175.804 176.117 -0.124 0.000 1.090 138 I CA -0.448 60.700 61.300 -0.254 0.000 1.231 138 I CB -0.044 37.892 38.000 -0.106 0.000 1.434 138 I HN 0.244 nan 8.210 nan 0.000 0.487 139 F N 3.860 123.800 119.950 -0.017 0.000 2.440 139 F HA 0.348 4.872 4.527 -0.004 0.000 0.323 139 F C 0.599 176.391 175.800 -0.014 0.000 1.192 139 F CA -0.356 57.646 58.000 0.003 0.000 1.252 139 F CB 0.180 39.095 39.000 -0.141 0.000 1.214 139 F HN 0.405 nan 8.300 nan 0.000 0.578 140 D N -0.623 119.920 120.400 0.239 0.000 2.610 140 D HA 0.394 5.032 4.640 -0.004 0.000 0.271 140 D C -1.489 174.871 176.300 0.099 0.000 1.174 140 D CA -0.821 53.252 54.000 0.121 0.000 0.949 140 D CB 1.692 42.527 40.800 0.059 0.000 1.430 140 D HN 0.469 nan 8.370 nan 0.000 0.467 141 R N 1.067 121.615 120.500 0.081 0.000 2.437 141 R HA 0.703 5.040 4.340 -0.004 0.000 0.310 141 R C -1.616 174.738 176.300 0.090 0.000 0.955 141 R CA -0.780 55.363 56.100 0.072 0.000 0.851 141 R CB 1.380 31.722 30.300 0.070 0.000 1.161 141 R HN 0.247 nan 8.270 nan 0.000 0.446 142 V N 2.681 122.630 119.914 0.059 0.000 2.962 142 V HA 0.298 4.415 4.120 -0.004 0.000 0.313 142 V C -1.492 174.643 176.094 0.069 0.000 1.099 142 V CA -0.761 61.585 62.300 0.076 0.000 0.971 142 V CB 2.377 34.205 31.823 0.007 0.000 1.028 142 V HN 0.792 nan 8.190 nan 0.000 0.430 143 D N 3.672 124.127 120.400 0.093 0.000 2.428 143 D HA 0.303 4.941 4.640 -0.004 0.000 0.221 143 D C 0.872 177.231 176.300 0.098 0.000 1.123 143 D CA 0.024 54.071 54.000 0.078 0.000 0.869 143 D CB 1.097 41.943 40.800 0.077 0.000 1.032 143 D HN 0.461 nan 8.370 nan 0.000 0.506 144 L N 2.373 123.650 121.223 0.090 0.000 2.291 144 L HA -0.091 4.247 4.340 -0.004 0.000 0.214 144 L C 2.223 179.212 176.870 0.199 0.000 1.120 144 L CA 0.364 55.289 54.840 0.141 0.000 0.799 144 L CB -0.085 42.051 42.059 0.127 0.000 0.925 144 L HN 0.523 nan 8.230 nan 0.000 0.446 145 C N -0.280 119.110 119.300 0.150 0.000 2.419 145 C HA -0.096 4.362 4.460 -0.004 0.000 0.283 145 C C 2.865 177.977 174.990 0.203 0.000 1.373 145 C CA 0.851 59.973 59.018 0.174 0.000 1.781 145 C CB -1.146 26.657 27.740 0.105 0.000 1.886 145 C HN 0.611 nan 8.230 nan 0.000 0.520 146 A N -0.272 122.645 122.820 0.163 0.000 2.044 146 A HA 0.013 4.331 4.320 -0.004 0.000 0.213 146 A C 2.145 179.818 177.584 0.148 0.000 1.169 146 A CA 1.457 53.577 52.037 0.139 0.000 0.724 146 A CB -0.693 18.373 19.000 0.110 0.000 0.840 146 A HN 0.472 nan 8.150 nan 0.000 0.463 147 T N -1.082 113.577 114.554 0.174 0.000 2.777 147 T HA -0.178 4.169 4.350 -0.004 0.000 0.266 147 T C 1.640 176.456 174.700 0.193 0.000 1.040 147 T CA 1.121 63.322 62.100 0.169 0.000 1.141 147 T CB -0.343 68.631 68.868 0.177 0.000 0.868 147 T HN 0.673 nan 8.240 nan 0.000 0.444 148 W N 1.968 123.304 121.300 0.060 0.000 2.338 148 W HA -0.164 4.494 4.660 -0.004 0.000 0.304 148 W C 2.007 178.564 176.519 0.063 0.000 1.212 148 W CA 1.350 58.726 57.345 0.051 0.000 1.264 148 W CB -0.173 29.313 29.460 0.044 0.000 1.142 148 W HN 0.395 nan 8.180 nan 0.000 0.512 149 E N 0.259 120.521 120.200 0.104 0.000 2.049 149 E HA -0.250 4.098 4.350 -0.004 0.000 0.198 149 E C 2.382 178.948 176.600 -0.057 0.000 1.007 149 E CA 2.234 58.643 56.400 0.015 0.000 0.809 149 E CB -0.583 29.161 29.700 0.072 0.000 0.749 149 E HN 0.221 nan 8.360 nan 0.000 0.450 150 A N 0.514 123.328 122.820 -0.011 0.000 1.978 150 A HA -0.211 4.106 4.320 -0.004 0.000 0.220 150 A C 2.090 179.649 177.584 -0.040 0.000 1.170 150 A CA 1.392 53.429 52.037 -0.001 0.000 0.636 150 A CB -0.342 18.687 19.000 0.049 0.000 0.810 150 A HN 0.177 nan 8.150 nan 0.000 0.448 151 M N -0.419 119.092 119.600 -0.148 0.000 2.132 151 M HA -0.120 4.358 4.480 -0.004 0.000 0.263 151 M C 1.911 178.037 176.300 -0.290 0.000 1.065 151 M CA 1.509 56.664 55.300 -0.241 0.000 1.122 151 M CB -1.428 30.838 32.600 -0.556 0.000 1.365 151 M HN 0.555 nan 8.290 nan 0.000 0.411 152 E N 0.276 120.242 120.200 -0.389 0.000 2.110 152 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 152 E C 2.023 178.638 176.600 0.025 0.000 0.988 152 E CA 1.127 57.456 56.400 -0.119 0.000 0.804 152 E CB -0.158 29.479 29.700 -0.106 0.000 0.745 152 E HN 0.519 nan 8.360 nan 0.000 0.458 153 K N 0.421 120.812 120.400 -0.016 0.000 2.057 153 K HA -0.119 4.198 4.320 -0.004 0.000 0.207 153 K C 2.331 178.937 176.600 0.010 0.000 1.049 153 K CA 1.278 57.572 56.287 0.013 0.000 0.931 153 K CB -0.298 32.206 32.500 0.005 0.000 0.714 153 K HN 0.155 nan 8.250 nan 0.000 0.440 154 C N 1.475 120.774 119.300 -0.002 0.000 2.385 154 C HA -0.189 4.268 4.460 -0.004 0.000 0.275 154 C C 2.628 177.602 174.990 -0.028 0.000 1.207 154 C CA 1.181 60.194 59.018 -0.009 0.000 1.760 154 C CB -0.625 27.131 27.740 0.026 0.000 2.051 154 C HN 0.528 nan 8.230 nan 0.000 0.467 155 K N 0.275 120.649 120.400 -0.043 0.000 2.155 155 K HA -0.119 4.199 4.320 -0.004 0.000 0.203 155 K C 1.394 177.957 176.600 -0.061 0.000 1.052 155 K CA 1.518 57.745 56.287 -0.100 0.000 0.948 155 K CB -0.233 32.119 32.500 -0.247 0.000 0.728 155 K HN 0.441 nan 8.250 nan 0.000 0.448 156 D N 0.767 121.186 120.400 0.032 0.000 2.183 156 D HA -0.071 4.567 4.640 -0.004 0.000 0.203 156 D C 1.546 177.852 176.300 0.010 0.000 0.969 156 D CA 1.064 55.097 54.000 0.056 0.000 0.842 156 D CB 0.090 40.947 40.800 0.095 0.000 0.957 156 D HN 0.363 nan 8.370 nan 0.000 0.484 157 A N 0.127 122.946 122.820 -0.001 0.000 2.239 157 A HA 0.286 4.603 4.320 -0.004 0.000 0.209 157 A C 1.886 179.455 177.584 -0.025 0.000 1.171 157 A CA 1.281 53.312 52.037 -0.010 0.000 0.768 157 A CB -0.415 18.580 19.000 -0.008 0.000 0.790 157 A HN 0.271 nan 8.150 nan 0.000 0.478 158 G N -1.007 107.767 108.800 -0.044 0.000 2.184 158 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.264 158 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.264 158 G C 0.915 175.789 174.900 -0.043 0.000 0.975 158 G CA 0.613 45.671 45.100 -0.070 0.000 0.642 158 G HN 0.500 nan 8.290 nan 0.000 0.536 159 L N -0.112 121.100 121.223 -0.018 0.000 2.191 159 L HA 0.169 4.507 4.340 -0.004 0.000 0.212 159 L C 1.566 178.450 176.870 0.022 0.000 1.103 159 L CA 1.676 56.519 54.840 0.005 0.000 0.769 159 L CB -0.141 41.887 42.059 -0.051 0.000 0.908 159 L HN 0.411 nan 8.230 nan 0.000 0.438 160 T N -1.506 113.042 114.554 -0.009 0.000 2.912 160 T HA 0.283 4.630 4.350 -0.004 0.000 0.299 160 T C 0.473 175.155 174.700 -0.030 0.000 1.052 160 T CA -0.724 61.389 62.100 0.022 0.000 0.996 160 T CB 1.850 70.730 68.868 0.020 0.000 1.070 160 T HN 0.002 nan 8.240 nan 0.000 0.465 161 K N 1.524 121.906 120.400 -0.030 0.000 2.243 161 K HA 0.243 4.561 4.320 -0.004 0.000 0.201 161 K C 0.343 176.877 176.600 -0.110 0.000 1.051 161 K CA 0.333 56.554 56.287 -0.110 0.000 0.970 161 K CB 0.285 32.713 32.500 -0.120 0.000 0.755 161 K HN 0.361 nan 8.250 nan 0.000 0.465 162 S N 0.392 116.061 115.700 -0.052 0.000 2.569 162 S HA 0.557 5.024 4.470 -0.004 0.000 0.280 162 S C -0.776 173.831 174.600 0.011 0.000 1.111 162 S CA -1.012 57.170 58.200 -0.030 0.000 0.887 162 S CB 1.840 65.083 63.200 0.071 0.000 1.095 162 S HN 0.235 nan 8.310 nan 0.000 0.476 163 I N -0.896 119.679 120.570 0.008 0.000 2.646 163 I HA 1.033 5.201 4.170 -0.004 0.000 0.299 163 I C 0.162 176.410 176.117 0.218 0.000 1.036 163 I CA -0.721 60.594 61.300 0.024 0.000 1.074 163 I CB 1.898 39.737 38.000 -0.268 0.000 1.258 163 I HN 0.747 nan 8.210 nan 0.000 0.430 164 G N 3.171 112.107 108.800 0.227 0.000 2.782 164 G HA2 0.739 4.697 3.960 -0.004 0.000 0.304 164 G HA3 0.739 4.697 3.960 -0.004 0.000 0.304 164 G C -1.164 173.798 174.900 0.104 0.000 1.315 164 G CA -0.246 44.989 45.100 0.225 0.000 0.791 164 G HN 1.125 nan 8.290 nan 0.000 0.519 165 V N -3.177 116.666 119.914 -0.118 0.000 3.160 165 V HA 0.943 5.060 4.120 -0.004 0.000 0.310 165 V C -0.551 175.449 176.094 -0.158 0.000 1.181 165 V CA -0.716 61.383 62.300 -0.335 0.000 1.047 165 V CB 1.448 32.555 31.823 -1.194 0.000 1.068 165 V HN 1.289 nan 8.190 nan 0.000 0.441 166 S N 1.607 117.293 115.700 -0.023 0.000 2.547 166 S HA 0.580 5.048 4.470 -0.004 0.000 0.281 166 S C -0.169 174.542 174.600 0.185 0.000 1.118 166 S CA -0.108 58.136 58.200 0.073 0.000 0.947 166 S CB 0.770 63.970 63.200 -0.001 0.000 1.053 166 S HN 1.277 nan 8.310 nan 0.000 0.482 167 N N 1.450 120.266 118.700 0.193 0.000 2.776 167 N HA -0.147 4.591 4.740 -0.004 0.000 0.249 167 N C -1.227 174.382 175.510 0.166 0.000 1.111 167 N CA 0.776 53.933 53.050 0.177 0.000 0.711 167 N CB -1.504 36.951 38.487 -0.054 0.000 1.065 167 N HN 0.444 nan 8.380 nan 0.000 0.556 168 F N 1.627 121.548 119.950 -0.048 0.000 2.394 168 F HA 0.295 4.820 4.527 -0.004 0.000 0.340 168 F C 1.464 177.236 175.800 -0.047 0.000 1.105 168 F CA -1.081 56.869 58.000 -0.084 0.000 1.124 168 F CB 0.752 39.709 39.000 -0.072 0.000 1.145 168 F HN 0.086 nan 8.300 nan 0.000 0.505 169 N N 1.733 120.422 118.700 -0.018 0.000 2.366 169 N HA 0.019 4.756 4.740 -0.004 0.000 0.277 169 N C 0.787 176.272 175.510 -0.042 0.000 1.275 169 N CA -0.297 52.734 53.050 -0.033 0.000 0.964 169 N CB -0.200 38.194 38.487 -0.154 0.000 1.167 169 N HN 0.636 nan 8.380 nan 0.000 0.568 170 Y N -0.847 119.300 120.300 -0.255 0.000 2.242 170 Y HA 0.078 4.626 4.550 -0.004 0.000 0.291 170 Y C 1.841 177.495 175.900 -0.410 0.000 1.137 170 Y CA 1.214 59.023 58.100 -0.485 0.000 1.181 170 Y CB -0.134 37.739 38.460 -0.977 0.000 0.989 170 Y HN 0.431 nan 8.280 nan 0.000 0.527 171 R N 0.184 120.014 120.500 -1.117 0.000 2.119 171 R HA -0.074 4.264 4.340 -0.004 0.000 0.222 171 R C 2.314 178.384 176.300 -0.383 0.000 1.088 171 R CA 1.426 56.999 56.100 -0.879 0.000 0.984 171 R CB -0.189 29.628 30.300 -0.805 0.000 0.884 171 R HN 0.528 nan 8.270 nan 0.000 0.447 172 Q N 0.387 120.020 119.800 -0.279 0.000 2.124 172 Q HA -0.115 4.223 4.340 -0.004 0.000 0.202 172 Q C 2.115 178.186 176.000 0.119 0.000 0.977 172 Q CA 1.161 56.890 55.803 -0.123 0.000 0.850 172 Q CB -0.008 28.557 28.738 -0.289 0.000 0.901 172 Q HN 0.331 nan 8.270 nan 0.000 0.429 173 L N 0.564 121.881 121.223 0.157 0.000 2.027 173 L HA -0.186 4.152 4.340 -0.004 0.000 0.206 173 L C 2.398 179.331 176.870 0.105 0.000 1.074 173 L CA 0.848 55.787 54.840 0.164 0.000 0.745 173 L CB -0.385 41.864 42.059 0.316 0.000 0.898 173 L HN 0.225 nan 8.230 nan 0.000 0.433 174 E N -0.162 120.115 120.200 0.129 0.000 2.065 174 E HA -0.334 4.014 4.350 -0.004 0.000 0.201 174 E C 2.143 178.748 176.600 0.009 0.000 1.016 174 E CA 1.726 58.188 56.400 0.103 0.000 0.818 174 E CB -0.360 29.357 29.700 0.029 0.000 0.749 174 E HN 0.434 nan 8.360 nan 0.000 0.453 175 M N 0.079 119.657 119.600 -0.036 0.000 2.116 175 M HA -0.254 4.223 4.480 -0.004 0.000 0.255 175 M C 2.216 178.489 176.300 -0.045 0.000 1.075 175 M CA 1.657 56.933 55.300 -0.040 0.000 1.087 175 M CB -0.157 32.417 32.600 -0.043 0.000 1.340 175 M HN 0.067 nan 8.290 nan 0.000 0.402 176 I N -0.786 119.731 120.570 -0.088 0.000 2.277 176 I HA -0.264 3.904 4.170 -0.004 0.000 0.243 176 I C 1.956 177.958 176.117 -0.191 0.000 1.094 176 I CA 0.914 62.081 61.300 -0.221 0.000 1.393 176 I CB -0.196 37.498 38.000 -0.511 0.000 1.078 176 I HN 0.263 nan 8.210 nan 0.000 0.417 177 L N 0.520 121.666 121.223 -0.128 0.000 2.201 177 L HA -0.149 4.188 4.340 -0.004 0.000 0.212 177 L C 1.569 178.425 176.870 -0.023 0.000 1.105 177 L CA 0.957 55.754 54.840 -0.073 0.000 0.775 177 L CB -0.557 41.490 42.059 -0.020 0.000 0.913 177 L HN 0.309 nan 8.230 nan 0.000 0.440 178 N N 0.070 118.765 118.700 -0.008 0.000 2.398 178 N HA -0.027 4.711 4.740 -0.004 0.000 0.188 178 N C 0.502 176.014 175.510 0.004 0.000 1.122 178 N CA 0.206 53.260 53.050 0.007 0.000 0.866 178 N CB 0.062 38.559 38.487 0.016 0.000 0.970 178 N HN 0.289 nan 8.380 nan 0.000 0.462 179 K N 2.499 122.897 120.400 -0.003 0.000 2.472 179 K HA 0.072 4.389 4.320 -0.004 0.000 0.280 179 K C -2.433 174.182 176.600 0.024 0.000 1.028 179 K CA -0.999 55.298 56.287 0.017 0.000 1.045 179 K CB 0.448 32.966 32.500 0.031 0.000 0.902 179 K HN -0.124 nan 8.250 nan 0.000 0.478 180 P HA 0.093 nan 4.420 nan 0.000 0.271 180 P C 0.098 177.413 177.300 0.025 0.000 1.216 180 P CA 0.340 63.452 63.100 0.020 0.000 0.776 180 P CB 0.945 32.656 31.700 0.017 0.000 0.881 181 G N 1.473 110.283 108.800 0.016 0.000 2.162 181 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.260 181 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.260 181 G C -0.002 174.906 174.900 0.012 0.000 0.976 181 G CA -0.190 44.916 45.100 0.010 0.000 0.655 181 G HN 0.614 nan 8.290 nan 0.000 0.533 182 L N 0.478 121.721 121.223 0.033 0.000 2.640 182 L HA 0.379 4.716 4.340 -0.004 0.000 0.280 182 L C 1.541 178.407 176.870 -0.006 0.000 1.229 182 L CA 1.733 56.612 54.840 0.066 0.000 0.919 182 L CB 0.497 42.599 42.059 0.072 0.000 1.168 182 L HN 0.285 nan 8.230 nan 0.000 0.496 183 K N 3.631 123.985 120.400 -0.076 0.000 2.063 183 K HA 0.076 4.393 4.320 -0.004 0.000 0.204 183 K C -0.539 175.846 176.600 -0.358 0.000 1.039 183 K CA 0.616 56.679 56.287 -0.373 0.000 0.957 183 K CB 0.193 32.264 32.500 -0.715 0.000 0.764 183 K HN 0.574 nan 8.250 nan 0.000 0.447 184 Y N 1.927 122.347 120.300 0.201 0.000 2.331 184 Y HA 0.303 4.851 4.550 -0.004 0.000 0.334 184 Y C -0.586 175.570 175.900 0.427 0.000 0.960 184 Y CA -1.409 56.828 58.100 0.229 0.000 1.130 184 Y CB 1.255 39.796 38.460 0.135 0.000 1.164 184 Y HN -0.173 nan 8.280 nan 0.000 0.458 185 K N 3.880 124.507 120.400 0.377 0.000 2.469 185 K HA 0.117 4.434 4.320 -0.004 0.000 0.274 185 K C -2.593 174.216 176.600 0.348 0.000 0.983 185 K CA -1.540 54.883 56.287 0.226 0.000 0.974 185 K CB -0.045 32.502 32.500 0.079 0.000 0.913 185 K HN 0.319 nan 8.250 nan 0.000 0.493 186 P HA -0.124 nan 4.420 nan 0.000 0.261 186 P C 0.984 178.331 177.300 0.078 0.000 1.173 186 P CA 0.098 63.256 63.100 0.098 0.000 0.760 186 P CB 0.373 31.904 31.700 -0.283 0.000 0.783 187 V N 1.793 121.777 119.914 0.117 0.000 2.591 187 V HA -0.058 4.060 4.120 -0.004 0.000 0.249 187 V C 0.879 176.980 176.094 0.012 0.000 1.053 187 V CA 1.260 63.593 62.300 0.054 0.000 1.068 187 V CB -1.149 30.716 31.823 0.070 0.000 0.689 187 V HN 0.695 nan 8.190 nan 0.000 0.462 188 C N -0.733 118.576 119.300 0.015 0.000 3.241 188 C HA 0.802 5.260 4.460 -0.004 0.000 0.312 188 C C -0.835 174.143 174.990 -0.020 0.000 1.350 188 C CA -0.599 58.421 59.018 0.002 0.000 1.415 188 C CB 1.081 28.840 27.740 0.031 0.000 1.770 188 C HN 0.439 nan 8.230 nan 0.000 0.466 189 N N 1.072 119.770 118.700 -0.003 0.000 2.617 189 N HA 0.229 4.967 4.740 -0.004 0.000 0.263 189 N C -0.957 174.589 175.510 0.059 0.000 1.074 189 N CA 0.052 53.106 53.050 0.006 0.000 0.841 189 N CB 1.198 39.702 38.487 0.029 0.000 1.221 189 N HN 0.918 nan 8.380 nan 0.000 0.529 190 Q N 3.003 122.852 119.800 0.083 0.000 2.263 190 Q HA 0.292 4.630 4.340 -0.004 0.000 0.270 190 Q C -0.446 175.691 176.000 0.228 0.000 1.104 190 Q CA -0.190 55.708 55.803 0.158 0.000 0.909 190 Q CB 0.315 29.160 28.738 0.178 0.000 1.214 190 Q HN 0.486 nan 8.270 nan 0.000 0.400 191 V N 0.615 120.589 119.914 0.100 0.000 3.102 191 V HA 0.504 4.622 4.120 -0.004 0.000 0.312 191 V C -0.481 175.259 176.094 -0.591 0.000 1.135 191 V CA -1.217 61.050 62.300 -0.055 0.000 1.022 191 V CB 1.792 33.610 31.823 -0.008 0.000 1.056 191 V HN 0.806 nan 8.190 nan 0.000 0.436 192 E N 0.476 120.163 120.200 -0.855 0.000 2.415 192 E HA 0.318 4.665 4.350 -0.004 0.000 0.263 192 E C -1.105 175.266 176.600 -0.382 0.000 0.995 192 E CA 0.015 55.942 56.400 -0.788 0.000 0.915 192 E CB 0.715 30.147 29.700 -0.447 0.000 0.951 192 E HN 0.934 nan 8.360 nan 0.000 0.449 193 C N 7.008 126.155 119.300 -0.255 0.000 2.752 193 C HA 0.520 4.977 4.460 -0.004 0.000 0.360 193 C C -1.288 173.677 174.990 -0.041 0.000 1.081 193 C CA -0.349 58.554 59.018 -0.192 0.000 1.272 193 C CB 0.651 28.313 27.740 -0.130 0.000 1.754 193 C HN 0.972 nan 8.230 nan 0.000 0.483 194 H N 2.415 121.500 119.070 0.026 0.000 2.902 194 H HA 0.378 4.931 4.556 -0.005 0.000 0.297 194 H C -2.849 172.540 175.328 0.102 0.000 1.406 194 H CA -1.068 55.016 56.048 0.061 0.000 1.134 194 H CB 0.428 30.206 29.762 0.027 0.000 1.833 194 H HN 0.103 nan 8.280 nan 0.000 0.527 195 P HA -0.107 nan 4.420 nan 0.000 0.220 195 P C 1.058 178.501 177.300 0.237 0.000 1.148 195 P CA 1.326 64.469 63.100 0.071 0.000 0.803 195 P CB -0.064 31.551 31.700 -0.141 0.000 0.782 196 Y N -1.308 119.155 120.300 0.273 0.000 2.263 196 Y HA 0.111 4.656 4.550 -0.008 0.000 0.292 196 Y C 1.457 177.316 175.900 -0.068 0.000 1.130 196 Y CA 0.228 58.431 58.100 0.172 0.000 1.179 196 Y CB -0.789 37.874 38.460 0.338 0.000 0.998 196 Y HN -0.109 nan 8.280 nan 0.000 0.532 197 L N 1.736 122.830 121.223 -0.216 0.000 2.556 197 L HA 0.292 4.630 4.340 -0.004 0.000 0.243 197 L C 0.769 177.475 176.870 -0.274 0.000 1.331 197 L CA 0.000 54.619 54.840 -0.369 0.000 0.927 197 L CB -0.259 41.420 42.059 -0.633 0.000 1.219 197 L HN 0.196 nan 8.230 nan 0.000 0.490 198 N N -0.098 118.548 118.700 -0.089 0.000 2.412 198 N HA -0.055 4.683 4.740 -0.004 0.000 0.184 198 N C -0.257 175.223 175.510 -0.050 0.000 1.101 198 N CA -0.165 52.884 53.050 -0.001 0.000 0.881 198 N CB 0.145 38.718 38.487 0.142 0.000 0.969 198 N HN 0.509 nan 8.380 nan 0.000 0.459 199 Q N -0.684 119.067 119.800 -0.081 0.000 2.502 199 Q HA -0.194 4.144 4.340 -0.004 0.000 0.273 199 Q C 0.602 176.553 176.000 -0.081 0.000 1.127 199 Q CA 0.617 56.372 55.803 -0.079 0.000 0.952 199 Q CB -1.714 26.977 28.738 -0.078 0.000 1.333 199 Q HN 0.552 nan 8.270 nan 0.000 0.494 200 M N 0.154 119.697 119.600 -0.094 0.000 2.159 200 M HA -0.106 4.372 4.480 -0.004 0.000 0.263 200 M C 1.791 177.995 176.300 -0.160 0.000 1.063 200 M CA 2.001 57.239 55.300 -0.103 0.000 1.110 200 M CB 0.086 32.635 32.600 -0.084 0.000 1.374 200 M HN 0.198 nan 8.290 nan 0.000 0.411 201 K N -0.817 119.416 120.400 -0.278 0.000 2.076 201 K HA -0.069 4.248 4.320 -0.004 0.000 0.204 201 K C 1.888 178.246 176.600 -0.402 0.000 1.051 201 K CA 1.126 57.082 56.287 -0.552 0.000 0.949 201 K CB -0.481 31.344 32.500 -1.126 0.000 0.726 201 K HN 0.266 nan 8.250 nan 0.000 0.443 202 L N 1.672 122.815 121.223 -0.132 0.000 2.093 202 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 202 L C 2.127 179.094 176.870 0.162 0.000 1.085 202 L CA 1.190 56.163 54.840 0.222 0.000 0.755 202 L CB -0.517 41.683 42.059 0.234 0.000 0.904 202 L HN 0.071 nan 8.230 nan 0.000 0.435 203 L N -0.463 120.779 121.223 0.031 0.000 1.989 203 L HA -0.234 4.103 4.340 -0.004 0.000 0.211 203 L C 2.063 178.930 176.870 -0.006 0.000 1.071 203 L CA 2.086 56.924 54.840 -0.004 0.000 0.749 203 L CB -1.071 40.955 42.059 -0.055 0.000 0.890 203 L HN 0.284 nan 8.230 nan 0.000 0.431 204 D N -1.039 119.346 120.400 -0.024 0.000 2.144 204 D HA -0.227 4.410 4.640 -0.004 0.000 0.199 204 D C 2.012 178.327 176.300 0.025 0.000 0.984 204 D CA 1.436 55.419 54.000 -0.028 0.000 0.834 204 D CB -0.333 40.430 40.800 -0.061 0.000 0.955 204 D HN 0.416 nan 8.370 nan 0.000 0.465 205 F N 1.369 121.288 119.950 -0.052 0.000 2.095 205 F HA -0.258 4.266 4.527 -0.005 0.000 0.298 205 F C 2.279 178.084 175.800 0.008 0.000 1.104 205 F CA 1.079 59.078 58.000 -0.001 0.000 1.232 205 F CB -0.579 38.476 39.000 0.092 0.000 0.987 205 F HN -0.003 nan 8.300 nan 0.000 0.475 206 C N 0.996 120.229 119.300 -0.111 0.000 2.413 206 C HA -0.212 4.245 4.460 -0.004 0.000 0.277 206 C C 2.703 177.562 174.990 -0.219 0.000 1.228 206 C CA 1.569 60.467 59.018 -0.201 0.000 1.731 206 C CB -1.223 26.495 27.740 -0.036 0.000 2.042 206 C HN 0.470 nan 8.230 nan 0.000 0.468 207 K N 1.585 121.900 120.400 -0.142 0.000 2.044 207 K HA -0.187 4.131 4.320 -0.004 0.000 0.210 207 K C 2.194 178.705 176.600 -0.150 0.000 1.049 207 K CA 2.049 58.261 56.287 -0.124 0.000 0.927 207 K CB -0.376 32.071 32.500 -0.088 0.000 0.713 207 K HN 0.677 nan 8.250 nan 0.000 0.443 208 S N 0.868 116.460 115.700 -0.180 0.000 2.419 208 S HA -0.117 4.350 4.470 -0.004 0.000 0.235 208 S C 1.353 175.821 174.600 -0.219 0.000 1.019 208 S CA 1.060 59.155 58.200 -0.174 0.000 0.982 208 S CB -0.024 63.085 63.200 -0.151 0.000 0.789 208 S HN 0.133 nan 8.310 nan 0.000 0.490 209 K N 0.683 120.892 120.400 -0.319 0.000 2.414 209 K HA 0.227 4.545 4.320 -0.004 0.000 0.204 209 K C -0.528 175.960 176.600 -0.188 0.000 1.026 209 K CA 0.296 56.410 56.287 -0.288 0.000 1.108 209 K CB -0.154 32.073 32.500 -0.454 0.000 0.855 209 K HN 0.348 nan 8.250 nan 0.000 0.517 210 D N 1.147 121.454 120.400 -0.155 0.000 2.723 210 D HA -0.169 4.468 4.640 -0.004 0.000 0.236 210 D C -0.966 175.273 176.300 -0.101 0.000 1.138 210 D CA 0.565 54.499 54.000 -0.109 0.000 0.676 210 D CB -1.093 39.658 40.800 -0.082 0.000 1.069 210 D HN 0.301 nan 8.370 nan 0.000 0.430 211 I N 0.397 120.894 120.570 -0.121 0.000 2.378 211 I HA 0.257 4.425 4.170 -0.004 0.000 0.291 211 I C 0.420 176.492 176.117 -0.074 0.000 0.992 211 I CA -1.082 60.162 61.300 -0.094 0.000 1.154 211 I CB 1.660 39.592 38.000 -0.113 0.000 1.315 211 I HN -0.238 nan 8.210 nan 0.000 0.448 212 V N 7.259 127.141 119.914 -0.055 0.000 2.508 212 V HA 0.111 4.229 4.120 -0.004 0.000 0.281 212 V C 0.209 176.289 176.094 -0.024 0.000 1.041 212 V CA -0.305 61.968 62.300 -0.045 0.000 1.016 212 V CB 1.312 33.106 31.823 -0.048 0.000 0.984 212 V HN 0.477 nan 8.190 nan 0.000 0.478 213 L N 6.609 127.817 121.223 -0.024 0.000 2.319 213 L HA 0.440 4.778 4.340 -0.004 0.000 0.280 213 L C -0.428 176.439 176.870 -0.005 0.000 1.099 213 L CA 0.066 54.901 54.840 -0.008 0.000 0.828 213 L CB 1.144 43.193 42.059 -0.017 0.000 1.150 213 L HN 0.450 nan 8.230 nan 0.000 0.442 214 V N 5.250 125.179 119.914 0.024 0.000 2.417 214 V HA 0.603 4.721 4.120 -0.004 0.000 0.291 214 V C 0.261 176.387 176.094 0.054 0.000 1.024 214 V CA -0.607 61.721 62.300 0.046 0.000 0.861 214 V CB 1.394 33.272 31.823 0.092 0.000 0.985 214 V HN 0.881 nan 8.190 nan 0.000 0.436 215 A N 5.322 128.157 122.820 0.026 0.000 2.301 215 A HA 0.826 5.143 4.320 -0.004 0.000 0.312 215 A C -0.751 176.878 177.584 0.075 0.000 1.182 215 A CA -0.368 51.661 52.037 -0.015 0.000 0.826 215 A CB 0.440 19.418 19.000 -0.036 0.000 1.134 215 A HN 1.007 nan 8.150 nan 0.000 0.501 216 Y N -0.762 119.567 120.300 0.048 0.000 2.659 216 Y HA 0.679 5.227 4.550 -0.003 0.000 0.333 216 Y C 0.880 176.834 175.900 0.089 0.000 1.064 216 Y CA -1.009 57.121 58.100 0.049 0.000 1.141 216 Y CB 0.836 39.330 38.460 0.057 0.000 1.316 216 Y HN 1.551 nan 8.280 nan 0.000 0.509 217 G N 0.260 109.228 108.800 0.279 0.000 2.221 217 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.265 217 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.265 217 G C 0.443 175.416 174.900 0.121 0.000 1.041 217 G CA 0.596 45.808 45.100 0.186 0.000 0.807 217 G HN 1.643 nan 8.290 nan 0.000 0.502 218 V N -2.849 117.111 119.914 0.077 0.000 3.141 218 V HA 0.330 4.448 4.120 -0.004 0.000 0.265 218 V C 2.044 178.144 176.094 0.010 0.000 1.126 218 V CA 1.903 64.246 62.300 0.073 0.000 1.141 218 V CB -0.250 31.599 31.823 0.042 0.000 0.743 218 V HN 0.457 nan 8.190 nan 0.000 0.492 219 L N 0.458 121.640 121.223 -0.069 0.000 2.817 219 L HA 0.563 4.900 4.340 -0.004 0.000 0.248 219 L C 1.659 178.357 176.870 -0.286 0.000 1.133 219 L CA 0.443 55.194 54.840 -0.148 0.000 0.935 219 L CB 0.183 42.177 42.059 -0.107 0.000 1.266 219 L HN 0.488 nan 8.230 nan 0.000 0.535 220 G N 1.620 110.215 108.800 -0.341 0.000 2.246 220 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.273 220 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.273 220 G C 0.714 175.171 174.900 -0.738 0.000 1.055 220 G CA 0.686 45.391 45.100 -0.658 0.000 0.851 220 G HN 0.410 nan 8.290 nan 0.000 0.500 221 T N -2.675 111.631 114.554 -0.414 0.000 3.235 221 T HA 0.431 4.778 4.350 -0.004 0.000 0.251 221 T C 0.882 175.416 174.700 -0.277 0.000 1.060 221 T CA 0.421 62.330 62.100 -0.317 0.000 0.949 221 T CB 0.320 69.073 68.868 -0.193 0.000 1.020 221 T HN 0.452 nan 8.240 nan 0.000 0.564 222 Q N 0.767 120.364 119.800 -0.338 0.000 2.421 222 Q HA 0.655 4.993 4.340 -0.004 0.000 0.255 222 Q C 1.100 177.012 176.000 -0.146 0.000 1.013 222 Q CA 0.611 56.309 55.803 -0.175 0.000 0.895 222 Q CB 0.451 29.158 28.738 -0.051 0.000 1.271 222 Q HN 0.497 nan 8.270 nan 0.000 0.460 223 R N 1.087 121.559 120.500 -0.045 0.000 2.471 223 R HA 0.032 4.370 4.340 -0.004 0.000 0.326 223 R C -0.646 175.652 176.300 -0.005 0.000 0.875 223 R CA 0.490 56.561 56.100 -0.050 0.000 1.102 223 R CB -0.388 29.870 30.300 -0.070 0.000 1.749 223 R HN 0.813 nan 8.270 nan 0.000 0.487 224 D N 0.429 120.849 120.400 0.034 0.000 2.485 224 D HA 0.479 5.117 4.640 -0.004 0.000 0.221 224 D C 0.173 176.518 176.300 0.075 0.000 1.112 224 D CA 0.539 54.570 54.000 0.052 0.000 0.911 224 D CB 0.445 41.281 40.800 0.060 0.000 1.019 224 D HN 0.818 nan 8.370 nan 0.000 0.516 225 G N 1.235 110.075 108.800 0.067 0.000 2.428 225 G HA2 0.261 4.219 3.960 -0.004 0.000 0.681 225 G HA3 0.261 4.219 3.960 -0.004 0.000 0.681 225 G C -0.118 174.827 174.900 0.074 0.000 1.340 225 G CA -0.406 44.730 45.100 0.059 0.000 0.915 225 G HN 0.678 nan 8.290 nan 0.000 0.645 226 G N -0.645 108.211 108.800 0.094 0.000 3.198 226 G HA2 0.422 4.379 3.960 -0.004 0.000 0.203 226 G HA3 0.422 4.379 3.960 -0.004 0.000 0.203 226 G C 1.123 176.108 174.900 0.142 0.000 1.950 226 G CA 0.794 45.961 45.100 0.110 0.000 0.798 226 G HN 1.025 nan 8.290 nan 0.000 0.720 227 W N 0.412 121.720 121.300 0.015 0.000 2.380 227 W HA -0.070 4.589 4.660 -0.003 0.000 0.317 227 W C 2.571 179.099 176.519 0.015 0.000 1.196 227 W CA 2.056 59.408 57.345 0.012 0.000 1.307 227 W CB -0.438 29.027 29.460 0.009 0.000 1.157 227 W HN 0.082 nan 8.180 nan 0.000 0.483 228 V N 1.256 121.517 119.914 0.578 0.000 2.282 228 V HA -0.368 3.749 4.120 -0.004 0.000 0.249 228 V C 1.920 178.053 176.094 0.065 0.000 1.057 228 V CA 2.486 65.010 62.300 0.373 0.000 1.032 228 V CB -0.885 31.123 31.823 0.309 0.000 0.645 228 V HN 0.176 nan 8.190 nan 0.000 0.447 229 D N -0.627 119.811 120.400 0.063 0.000 2.183 229 D HA -0.075 4.563 4.640 -0.004 0.000 0.203 229 D C 2.423 178.694 176.300 -0.048 0.000 0.969 229 D CA 1.495 55.509 54.000 0.023 0.000 0.842 229 D CB -0.030 40.805 40.800 0.058 0.000 0.957 229 D HN 0.605 nan 8.370 nan 0.000 0.484 230 Q N 0.342 120.073 119.800 -0.116 0.000 2.269 230 Q HA 0.025 4.363 4.340 -0.004 0.000 0.201 230 Q C 1.569 177.381 176.000 -0.314 0.000 0.946 230 Q CA 0.975 56.670 55.803 -0.180 0.000 0.877 230 Q CB -0.709 27.932 28.738 -0.162 0.000 0.963 230 Q HN 0.263 nan 8.270 nan 0.000 0.472 231 N N 0.282 118.672 118.700 -0.517 0.000 2.230 231 N HA 0.138 4.876 4.740 -0.004 0.000 0.202 231 N C 0.017 175.308 175.510 -0.365 0.000 1.119 231 N CA 0.507 53.176 53.050 -0.634 0.000 0.851 231 N CB 1.062 38.702 38.487 -1.412 0.000 0.990 231 N HN 0.500 nan 8.380 nan 0.000 0.497 232 S N -0.165 115.405 115.700 -0.215 0.000 2.651 232 S HA 0.599 5.066 4.470 -0.004 0.000 0.291 232 S C -2.632 171.937 174.600 -0.051 0.000 1.141 232 S CA -1.472 56.671 58.200 -0.094 0.000 1.027 232 S CB 1.356 64.537 63.200 -0.032 0.000 1.043 232 S HN -0.154 nan 8.310 nan 0.000 0.530 233 P HA 0.161 nan 4.420 nan 0.000 0.265 233 P C -0.294 177.025 177.300 0.033 0.000 1.187 233 P CA -0.348 62.754 63.100 0.005 0.000 0.766 233 P CB 0.213 31.933 31.700 0.033 0.000 0.820 234 V N 1.594 121.510 119.914 0.003 0.000 2.975 234 V HA 0.317 4.435 4.120 -0.004 0.000 0.318 234 V C 1.425 177.517 176.094 -0.002 0.000 1.077 234 V CA -0.789 61.502 62.300 -0.016 0.000 1.000 234 V CB 1.106 32.858 31.823 -0.118 0.000 1.066 234 V HN 0.518 nan 8.190 nan 0.000 0.452 235 L N 1.571 122.747 121.223 -0.079 0.000 2.051 235 L HA -0.170 4.167 4.340 -0.004 0.000 0.214 235 L C 2.027 178.758 176.870 -0.232 0.000 1.076 235 L CA 2.103 56.750 54.840 -0.321 0.000 0.758 235 L CB -0.195 41.502 42.059 -0.603 0.000 0.890 235 L HN 0.782 nan 8.230 nan 0.000 0.433 236 L N -0.517 120.599 121.223 -0.179 0.000 2.551 236 L HA -0.134 4.203 4.340 -0.004 0.000 0.228 236 L C 1.599 178.424 176.870 -0.074 0.000 1.153 236 L CA 0.346 55.111 54.840 -0.126 0.000 0.851 236 L CB -0.676 41.316 42.059 -0.111 0.000 0.959 236 L HN 0.333 nan 8.230 nan 0.000 0.451 237 D N -0.031 120.338 120.400 -0.050 0.000 2.317 237 D HA -0.088 4.549 4.640 -0.004 0.000 0.211 237 D C 0.915 177.218 176.300 0.005 0.000 0.966 237 D CA 0.392 54.382 54.000 -0.017 0.000 0.876 237 D CB 0.016 40.813 40.800 -0.004 0.000 0.927 237 D HN 0.213 nan 8.370 nan 0.000 0.519 238 E N 1.553 121.761 120.200 0.012 0.000 2.708 238 E HA -0.103 4.245 4.350 -0.004 0.000 0.260 238 E C -1.877 174.734 176.600 0.017 0.000 0.937 238 E CA -0.626 55.800 56.400 0.043 0.000 0.953 238 E CB 1.063 30.781 29.700 0.029 0.000 0.915 238 E HN -0.024 nan 8.360 nan 0.000 0.487 239 P HA -0.064 nan 4.420 nan 0.000 0.231 239 P C 0.950 178.256 177.300 0.010 0.000 1.168 239 P CA 0.873 63.982 63.100 0.015 0.000 0.779 239 P CB 0.179 31.890 31.700 0.018 0.000 0.844 240 V N -3.108 116.813 119.914 0.011 0.000 3.174 240 V HA 0.009 4.127 4.120 -0.004 0.000 0.254 240 V C 1.762 177.856 176.094 0.000 0.000 1.120 240 V CA 0.936 63.240 62.300 0.008 0.000 1.114 240 V CB -1.211 30.616 31.823 0.006 0.000 0.756 240 V HN -0.045 nan 8.190 nan 0.000 0.467 241 L N 1.280 122.494 121.223 -0.016 0.000 2.141 241 L HA 0.107 4.445 4.340 -0.004 0.000 0.209 241 L C 2.772 179.637 176.870 -0.008 0.000 1.094 241 L CA 1.602 56.428 54.840 -0.023 0.000 0.763 241 L CB -1.132 40.895 42.059 -0.053 0.000 0.908 241 L HN 0.501 nan 8.230 nan 0.000 0.437 242 G N -1.000 107.796 108.800 -0.007 0.000 2.403 242 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.216 242 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.216 242 G C 1.750 176.651 174.900 0.002 0.000 1.154 242 G CA 0.737 45.833 45.100 -0.006 0.000 0.784 242 G HN 0.287 nan 8.290 nan 0.000 0.538 243 S N -0.015 115.690 115.700 0.009 0.000 2.371 243 S HA 0.009 4.477 4.470 -0.004 0.000 0.224 243 S C 2.289 176.910 174.600 0.034 0.000 1.029 243 S CA 1.025 59.233 58.200 0.013 0.000 0.978 243 S CB -0.216 62.993 63.200 0.014 0.000 0.833 243 S HN 0.328 nan 8.310 nan 0.000 0.466 244 M N 0.963 120.600 119.600 0.062 0.000 2.175 244 M HA -0.064 4.413 4.480 -0.004 0.000 0.264 244 M C 2.268 178.665 176.300 0.161 0.000 1.063 244 M CA 1.210 56.600 55.300 0.150 0.000 1.119 244 M CB -0.332 32.359 32.600 0.151 0.000 1.377 244 M HN 0.401 nan 8.290 nan 0.000 0.415 245 A N 0.151 123.008 122.820 0.062 0.000 1.908 245 A HA -0.238 4.079 4.320 -0.004 0.000 0.218 245 A C 1.976 179.561 177.584 0.002 0.000 1.181 245 A CA 2.047 54.093 52.037 0.014 0.000 0.627 245 A CB -0.573 18.417 19.000 -0.017 0.000 0.818 245 A HN 0.369 nan 8.150 nan 0.000 0.445 246 K N 0.086 120.486 120.400 -0.000 0.000 2.020 246 K HA -0.189 4.128 4.320 -0.004 0.000 0.212 246 K C 2.119 178.695 176.600 -0.040 0.000 1.050 246 K CA 2.135 58.409 56.287 -0.021 0.000 0.929 246 K CB -0.252 32.237 32.500 -0.019 0.000 0.714 246 K HN 0.496 nan 8.250 nan 0.000 0.443 247 K N -1.110 119.267 120.400 -0.038 0.000 2.103 247 K HA -0.182 4.135 4.320 -0.004 0.000 0.207 247 K C 1.163 177.615 176.600 -0.246 0.000 1.048 247 K CA 1.679 57.877 56.287 -0.148 0.000 0.930 247 K CB -0.071 32.325 32.500 -0.173 0.000 0.716 247 K HN 0.250 nan 8.250 nan 0.000 0.444 248 Y N 0.536 120.767 120.300 -0.114 0.000 2.458 248 Y HA 0.206 4.754 4.550 -0.002 0.000 0.256 248 Y C 0.056 175.805 175.900 -0.251 0.000 1.159 248 Y CA -0.281 57.706 58.100 -0.188 0.000 1.261 248 Y CB 0.475 38.767 38.460 -0.281 0.000 1.119 248 Y HN 0.124 nan 8.280 nan 0.000 0.524 249 N N 1.148 119.806 118.700 -0.069 0.000 2.708 249 N HA -0.197 4.541 4.740 -0.004 0.000 0.249 249 N C -0.382 175.044 175.510 -0.140 0.000 1.097 249 N CA 0.721 53.718 53.050 -0.088 0.000 0.710 249 N CB -0.544 37.903 38.487 -0.068 0.000 1.032 249 N HN 0.300 nan 8.380 nan 0.000 0.551 250 R N -0.068 120.309 120.500 -0.205 0.000 3.006 250 R HA 0.529 4.866 4.340 -0.004 0.000 0.235 250 R C 0.954 177.179 176.300 -0.125 0.000 1.362 250 R CA -0.304 55.654 56.100 -0.238 0.000 1.067 250 R CB 0.027 30.015 30.300 -0.520 0.000 1.396 250 R HN 0.197 nan 8.270 nan 0.000 0.504 251 T N -2.395 112.109 114.554 -0.083 0.000 2.927 251 T HA 0.299 4.646 4.350 -0.004 0.000 0.281 251 T C -1.905 172.775 174.700 -0.034 0.000 0.998 251 T CA -1.778 60.295 62.100 -0.045 0.000 1.019 251 T CB 1.590 70.441 68.868 -0.027 0.000 1.061 251 T HN 0.072 nan 8.240 nan 0.000 0.518 252 P HA -0.159 nan 4.420 nan 0.000 0.216 252 P C 1.661 178.943 177.300 -0.030 0.000 1.157 252 P CA 1.957 65.038 63.100 -0.032 0.000 0.880 252 P CB -0.284 31.391 31.700 -0.043 0.000 0.791 253 A N -1.069 121.735 122.820 -0.027 0.000 1.902 253 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 253 A C 2.215 179.803 177.584 0.006 0.000 1.181 253 A CA 1.416 53.441 52.037 -0.021 0.000 0.623 253 A CB -1.619 17.370 19.000 -0.019 0.000 0.818 253 A HN 0.121 nan 8.150 nan 0.000 0.443 254 L N -0.206 121.033 121.223 0.028 0.000 2.131 254 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 254 L C 2.267 179.243 176.870 0.177 0.000 1.092 254 L CA 0.503 55.399 54.840 0.092 0.000 0.759 254 L CB -0.335 41.790 42.059 0.110 0.000 0.903 254 L HN 0.338 nan 8.230 nan 0.000 0.435 255 I N -0.021 120.615 120.570 0.110 0.000 2.252 255 I HA -0.222 3.945 4.170 -0.004 0.000 0.245 255 I C 2.728 178.886 176.117 0.068 0.000 1.102 255 I CA 1.597 62.961 61.300 0.106 0.000 1.385 255 I CB -1.365 36.652 38.000 0.028 0.000 1.064 255 I HN 0.175 nan 8.210 nan 0.000 0.414 256 A N 0.587 123.426 122.820 0.032 0.000 1.968 256 A HA -0.055 4.262 4.320 -0.004 0.000 0.217 256 A C 2.369 179.999 177.584 0.077 0.000 1.169 256 A CA 0.782 52.846 52.037 0.045 0.000 0.638 256 A CB -0.573 18.421 19.000 -0.010 0.000 0.812 256 A HN 0.370 nan 8.150 nan 0.000 0.446 257 L N -1.184 120.050 121.223 0.018 0.000 2.056 257 L HA -0.127 4.211 4.340 -0.004 0.000 0.207 257 L C 2.717 179.531 176.870 -0.094 0.000 1.078 257 L CA 1.640 56.456 54.840 -0.040 0.000 0.749 257 L CB -0.382 41.630 42.059 -0.078 0.000 0.901 257 L HN 0.340 nan 8.230 nan 0.000 0.433 258 R N -0.472 119.965 120.500 -0.105 0.000 2.090 258 R HA -0.206 4.132 4.340 -0.004 0.000 0.228 258 R C 2.309 178.530 176.300 -0.132 0.000 1.110 258 R CA 1.244 57.201 56.100 -0.239 0.000 0.973 258 R CB -0.846 29.191 30.300 -0.437 0.000 0.869 258 R HN 0.278 nan 8.270 nan 0.000 0.440 259 Y N 1.409 121.624 120.300 -0.141 0.000 2.030 259 Y HA -0.372 4.179 4.550 0.001 0.000 0.272 259 Y C 1.893 177.737 175.900 -0.092 0.000 1.185 259 Y CA 2.406 60.446 58.100 -0.100 0.000 1.120 259 Y CB -0.388 38.035 38.460 -0.061 0.000 0.955 259 Y HN 0.160 nan 8.280 nan 0.000 0.495 260 Q N 0.288 119.961 119.800 -0.212 0.000 2.061 260 Q HA -0.204 4.133 4.340 -0.004 0.000 0.204 260 Q C 2.555 178.410 176.000 -0.242 0.000 0.984 260 Q CA 2.043 57.675 55.803 -0.286 0.000 0.846 260 Q CB -0.907 27.757 28.738 -0.124 0.000 0.902 260 Q HN 0.592 nan 8.270 nan 0.000 0.421 261 L N 0.582 121.692 121.223 -0.189 0.000 2.042 261 L HA -0.234 4.103 4.340 -0.004 0.000 0.210 261 L C 2.455 179.234 176.870 -0.151 0.000 1.076 261 L CA 1.367 56.113 54.840 -0.157 0.000 0.749 261 L CB -0.446 41.508 42.059 -0.174 0.000 0.893 261 L HN 0.319 nan 8.230 nan 0.000 0.432 262 Q N -0.531 119.161 119.800 -0.180 0.000 2.369 262 Q HA -0.083 4.255 4.340 -0.004 0.000 0.206 262 Q C 1.979 177.883 176.000 -0.160 0.000 0.963 262 Q CA 0.562 56.275 55.803 -0.149 0.000 0.894 262 Q CB 0.157 28.815 28.738 -0.134 0.000 0.965 262 Q HN 0.465 nan 8.270 nan 0.000 0.475 263 R N -0.759 119.602 120.500 -0.232 0.000 2.297 263 R HA 0.067 4.405 4.340 -0.004 0.000 0.197 263 R C 0.900 177.108 176.300 -0.154 0.000 0.943 263 R CA 0.678 56.646 56.100 -0.220 0.000 1.038 263 R CB 0.491 30.588 30.300 -0.337 0.000 0.957 263 R HN 0.300 nan 8.270 nan 0.000 0.484 264 G N 1.584 110.305 108.800 -0.132 0.000 2.131 264 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.223 264 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.223 264 G C 0.100 174.947 174.900 -0.087 0.000 0.990 264 G CA -0.348 44.697 45.100 -0.093 0.000 0.671 264 G HN 0.201 nan 8.290 nan 0.000 0.521 265 I N 0.707 121.213 120.570 -0.107 0.000 2.472 265 I HA 0.382 4.550 4.170 -0.004 0.000 0.290 265 I C 0.928 177.009 176.117 -0.060 0.000 1.016 265 I CA -0.942 60.307 61.300 -0.085 0.000 1.348 265 I CB 1.638 39.574 38.000 -0.107 0.000 1.417 265 I HN -0.107 nan 8.210 nan 0.000 0.521 266 V N 7.087 126.983 119.914 -0.031 0.000 2.498 266 V HA 0.177 4.294 4.120 -0.004 0.000 0.279 266 V C 0.082 176.177 176.094 0.001 0.000 1.048 266 V CA -0.374 61.923 62.300 -0.004 0.000 0.967 266 V CB 1.518 33.353 31.823 0.020 0.000 0.988 266 V HN 0.363 nan 8.190 nan 0.000 0.473 267 V N 7.097 127.005 119.914 -0.010 0.000 2.384 267 V HA 0.464 4.582 4.120 -0.004 0.000 0.287 267 V C -0.181 175.900 176.094 -0.022 0.000 1.020 267 V CA -0.421 61.868 62.300 -0.018 0.000 0.850 267 V CB 1.646 33.440 31.823 -0.048 0.000 0.987 267 V HN 0.643 nan 8.190 nan 0.000 0.436 268 L N 5.158 126.377 121.223 -0.005 0.000 2.322 268 L HA 0.680 5.018 4.340 -0.004 0.000 0.279 268 L C -0.160 176.702 176.870 -0.013 0.000 1.036 268 L CA -0.298 54.522 54.840 -0.034 0.000 0.807 268 L CB 1.565 43.609 42.059 -0.024 0.000 1.226 268 L HN 0.605 nan 8.230 nan 0.000 0.433 269 N N -0.004 118.672 118.700 -0.040 0.000 2.732 269 N HA 0.581 5.319 4.740 -0.004 0.000 0.259 269 N C -1.556 173.804 175.510 -0.251 0.000 1.402 269 N CA -0.363 52.648 53.050 -0.065 0.000 0.829 269 N CB 2.654 41.160 38.487 0.031 0.000 1.495 269 N HN 0.540 nan 8.380 nan 0.000 0.511 270 T N 0.029 114.439 114.554 -0.241 0.000 2.956 270 T HA 0.676 5.023 4.350 -0.004 0.000 0.312 270 T C -1.738 172.894 174.700 -0.113 0.000 1.151 270 T CA -0.334 61.508 62.100 -0.430 0.000 1.024 270 T CB 0.728 69.295 68.868 -0.501 0.000 1.140 270 T HN 0.372 nan 8.240 nan 0.000 0.473 271 S N 2.202 117.930 115.700 0.047 0.000 2.595 271 S HA 0.600 5.068 4.470 -0.004 0.000 0.281 271 S C 0.749 175.411 174.600 0.103 0.000 1.117 271 S CA -0.726 57.522 58.200 0.079 0.000 0.873 271 S CB 1.267 64.537 63.200 0.116 0.000 1.108 271 S HN 0.664 nan 8.310 nan 0.000 0.477 272 L N 1.480 122.732 121.223 0.049 0.000 2.492 272 L HA 0.249 4.587 4.340 -0.004 0.000 0.223 272 L C 0.410 177.307 176.870 0.046 0.000 1.132 272 L CA 0.619 55.487 54.840 0.046 0.000 0.850 272 L CB -0.105 41.962 42.059 0.014 0.000 0.966 272 L HN 0.284 nan 8.230 nan 0.000 0.454 273 K N 0.886 121.316 120.400 0.050 0.000 2.235 273 K HA 0.105 4.422 4.320 -0.004 0.000 0.266 273 K C 0.584 177.213 176.600 0.049 0.000 0.980 273 K CA -0.094 56.217 56.287 0.039 0.000 0.849 273 K CB 2.307 34.825 32.500 0.029 0.000 1.098 273 K HN 0.008 nan 8.250 nan 0.000 0.445 274 E N 2.862 123.083 120.200 0.036 0.000 2.299 274 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 274 E C 1.016 177.643 176.600 0.045 0.000 0.998 274 E CA 0.792 57.211 56.400 0.032 0.000 0.851 274 E CB 0.423 30.134 29.700 0.018 0.000 0.795 274 E HN 0.543 nan 8.360 nan 0.000 0.492 275 E N 0.769 120.994 120.200 0.042 0.000 2.216 275 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 275 E C 1.686 178.321 176.600 0.058 0.000 0.988 275 E CA 0.357 56.784 56.400 0.045 0.000 0.834 275 E CB -0.087 29.632 29.700 0.032 0.000 0.772 275 E HN 0.117 nan 8.360 nan 0.000 0.479 276 R N 0.848 121.386 120.500 0.063 0.000 2.093 276 R HA 0.189 4.526 4.340 -0.004 0.000 0.224 276 R C 2.526 178.902 176.300 0.127 0.000 1.101 276 R CA 0.549 56.695 56.100 0.077 0.000 0.979 276 R CB -0.785 29.552 30.300 0.062 0.000 0.877 276 R HN 0.309 nan 8.270 nan 0.000 0.441 277 I N 1.304 121.956 120.570 0.137 0.000 2.127 277 I HA -0.313 3.854 4.170 -0.004 0.000 0.241 277 I C 2.095 178.370 176.117 0.264 0.000 1.075 277 I CA 1.537 62.954 61.300 0.196 0.000 1.334 277 I CB -0.276 37.759 38.000 0.060 0.000 1.040 277 I HN 0.135 nan 8.210 nan 0.000 0.405 278 K N 0.497 120.995 120.400 0.164 0.000 2.103 278 K HA -0.264 4.053 4.320 -0.004 0.000 0.207 278 K C 1.972 178.643 176.600 0.118 0.000 1.048 278 K CA 1.600 57.971 56.287 0.140 0.000 0.930 278 K CB -0.370 32.183 32.500 0.089 0.000 0.716 278 K HN 0.387 nan 8.250 nan 0.000 0.444 279 E N 1.562 121.825 120.200 0.104 0.000 2.171 279 E HA -0.202 4.146 4.350 -0.004 0.000 0.197 279 E C 1.666 178.305 176.600 0.064 0.000 0.997 279 E CA 0.951 57.395 56.400 0.074 0.000 0.810 279 E CB 0.022 29.759 29.700 0.062 0.000 0.738 279 E HN 0.275 nan 8.360 nan 0.000 0.467 280 N N -0.068 118.690 118.700 0.098 0.000 2.348 280 N HA -0.176 4.561 4.740 -0.004 0.000 0.185 280 N C 1.474 176.921 175.510 -0.104 0.000 1.019 280 N CA 0.993 54.066 53.050 0.038 0.000 0.880 280 N CB -0.077 38.529 38.487 0.198 0.000 0.965 280 N HN 0.248 nan 8.380 nan 0.000 0.437 281 M N 0.895 120.463 119.600 -0.053 0.000 2.558 281 M HA 0.040 4.517 4.480 -0.004 0.000 0.255 281 M C 1.686 178.018 176.300 0.053 0.000 1.113 281 M CA 0.706 55.998 55.300 -0.013 0.000 1.097 281 M CB 0.102 32.721 32.600 0.032 0.000 1.426 281 M HN -0.004 nan 8.290 nan 0.000 0.488 282 Q N -1.313 118.508 119.800 0.035 0.000 2.364 282 Q HA -0.127 4.210 4.340 -0.004 0.000 0.209 282 Q C 1.904 177.955 176.000 0.085 0.000 0.977 282 Q CA 1.067 56.926 55.803 0.094 0.000 0.885 282 Q CB -0.215 28.582 28.738 0.098 0.000 0.941 282 Q HN 0.371 nan 8.270 nan 0.000 0.464 283 V N 0.014 119.833 119.914 -0.159 0.000 2.828 283 V HA -0.209 3.909 4.120 -0.004 0.000 0.260 283 V C 0.881 176.619 176.094 -0.595 0.000 1.101 283 V CA 1.488 63.547 62.300 -0.401 0.000 1.123 283 V CB -0.305 31.125 31.823 -0.654 0.000 0.704 283 V HN 0.300 nan 8.190 nan 0.000 0.493 284 F N -0.517 119.360 119.950 -0.121 0.000 2.727 284 F HA 0.280 4.805 4.527 -0.002 0.000 0.302 284 F C 2.050 177.844 175.800 -0.011 0.000 1.097 284 F CA -0.057 57.877 58.000 -0.110 0.000 1.330 284 F CB 0.062 39.003 39.000 -0.098 0.000 1.084 284 F HN 0.207 nan 8.300 nan 0.000 0.578 285 E N 0.341 120.658 120.200 0.194 0.000 2.400 285 E HA 0.057 4.404 4.350 -0.004 0.000 0.195 285 E C 0.264 177.044 176.600 0.301 0.000 1.012 285 E CA 0.448 56.996 56.400 0.247 0.000 0.875 285 E CB 0.067 29.918 29.700 0.252 0.000 0.859 285 E HN 0.439 nan 8.360 nan 0.000 0.498 286 F N 0.337 120.310 119.950 0.037 0.000 2.706 286 F HA 0.553 5.077 4.527 -0.004 0.000 0.328 286 F C -1.061 174.736 175.800 -0.005 0.000 1.123 286 F CA -1.367 56.655 58.000 0.036 0.000 0.978 286 F CB 1.063 40.091 39.000 0.047 0.000 1.404 286 F HN -0.297 nan 8.300 nan 0.000 0.497 287 Q N 1.092 120.867 119.800 -0.043 0.000 2.416 287 Q HA 0.641 4.979 4.340 -0.004 0.000 0.281 287 Q C -2.089 173.881 176.000 -0.050 0.000 1.067 287 Q CA -1.092 54.579 55.803 -0.219 0.000 0.809 287 Q CB 2.856 31.533 28.738 -0.101 0.000 1.418 287 Q HN 0.831 nan 8.270 nan 0.000 0.411 288 L N 2.081 123.193 121.223 -0.184 0.000 2.350 288 L HA 0.402 4.739 4.340 -0.004 0.000 0.275 288 L C 0.482 177.382 176.870 0.050 0.000 1.099 288 L CA -0.597 54.133 54.840 -0.183 0.000 0.808 288 L CB 1.544 43.489 42.059 -0.191 0.000 1.149 288 L HN 0.891 nan 8.230 nan 0.000 0.442 289 S N 0.522 116.345 115.700 0.205 0.000 2.596 289 S HA 0.056 4.524 4.470 -0.004 0.000 0.260 289 S C 1.166 175.830 174.600 0.106 0.000 1.336 289 S CA -0.179 58.115 58.200 0.157 0.000 0.993 289 S CB 1.087 64.399 63.200 0.185 0.000 0.923 289 S HN 0.713 nan 8.310 nan 0.000 0.567 290 S N 0.455 116.202 115.700 0.077 0.000 2.414 290 S HA -0.072 4.396 4.470 -0.004 0.000 0.227 290 S C 1.409 176.049 174.600 0.066 0.000 1.022 290 S CA 0.789 59.024 58.200 0.059 0.000 0.958 290 S CB -0.734 62.490 63.200 0.040 0.000 0.797 290 S HN 0.781 nan 8.310 nan 0.000 0.493 291 E N 2.113 122.355 120.200 0.071 0.000 2.058 291 E HA -0.124 4.224 4.350 -0.004 0.000 0.194 291 E C 1.672 178.321 176.600 0.082 0.000 0.997 291 E CA 1.544 57.984 56.400 0.067 0.000 0.801 291 E CB -0.326 29.411 29.700 0.062 0.000 0.746 291 E HN 0.446 nan 8.360 nan 0.000 0.450 292 D N -0.274 120.196 120.400 0.118 0.000 2.117 292 D HA -0.132 4.506 4.640 -0.004 0.000 0.197 292 D C 1.856 178.215 176.300 0.098 0.000 0.987 292 D CA 0.867 54.945 54.000 0.130 0.000 0.829 292 D CB -0.118 40.819 40.800 0.228 0.000 0.961 292 D HN 0.119 nan 8.370 nan 0.000 0.460 293 M N 0.863 120.531 119.600 0.113 0.000 2.073 293 M HA -0.180 4.298 4.480 -0.004 0.000 0.258 293 M C 1.995 178.387 176.300 0.152 0.000 1.070 293 M CA 1.444 56.844 55.300 0.166 0.000 1.103 293 M CB -0.970 31.705 32.600 0.126 0.000 1.321 293 M HN 0.032 nan 8.290 nan 0.000 0.405 294 K N -0.308 120.149 120.400 0.095 0.000 2.103 294 K HA -0.119 4.198 4.320 -0.004 0.000 0.207 294 K C 2.051 178.678 176.600 0.044 0.000 1.048 294 K CA 1.268 57.596 56.287 0.069 0.000 0.930 294 K CB -0.408 32.121 32.500 0.048 0.000 0.716 294 K HN 0.171 nan 8.250 nan 0.000 0.444 295 V N 1.979 121.914 119.914 0.034 0.000 2.427 295 V HA -0.216 3.901 4.120 -0.004 0.000 0.248 295 V C 2.210 178.283 176.094 -0.036 0.000 1.051 295 V CA 1.469 63.775 62.300 0.010 0.000 1.048 295 V CB -0.387 31.448 31.823 0.020 0.000 0.666 295 V HN 0.279 nan 8.190 nan 0.000 0.456 296 L N -0.368 120.802 121.223 -0.089 0.000 2.046 296 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 296 L C 2.380 179.094 176.870 -0.260 0.000 1.077 296 L CA 1.610 56.266 54.840 -0.305 0.000 0.747 296 L CB -0.856 40.830 42.059 -0.623 0.000 0.896 296 L HN 0.326 nan 8.230 nan 0.000 0.432 297 D N 0.423 120.803 120.400 -0.034 0.000 2.190 297 D HA -0.160 4.478 4.640 -0.004 0.000 0.200 297 D C 2.076 178.390 176.300 0.024 0.000 0.992 297 D CA 1.524 55.571 54.000 0.078 0.000 0.854 297 D CB -0.326 40.541 40.800 0.112 0.000 0.936 297 D HN 0.384 nan 8.370 nan 0.000 0.462 298 G N 0.178 108.979 108.800 0.002 0.000 2.625 298 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.214 298 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.214 298 G C 1.558 176.461 174.900 0.005 0.000 1.132 298 G CA -0.063 45.039 45.100 0.003 0.000 0.782 298 G HN 0.278 nan 8.290 nan 0.000 0.538 299 L N -0.173 121.051 121.223 0.001 0.000 2.478 299 L HA 0.078 4.416 4.340 -0.004 0.000 0.223 299 L C 1.218 178.148 176.870 0.101 0.000 1.140 299 L CA -0.317 54.556 54.840 0.054 0.000 0.842 299 L CB -0.366 41.711 42.059 0.030 0.000 0.953 299 L HN 0.167 nan 8.230 nan 0.000 0.452 300 N N 0.783 119.517 118.700 0.056 0.000 2.454 300 N HA -0.056 4.681 4.740 -0.004 0.000 0.254 300 N C 0.657 176.164 175.510 -0.006 0.000 1.228 300 N CA 0.699 53.779 53.050 0.050 0.000 0.900 300 N CB 0.521 39.020 38.487 0.021 0.000 1.089 300 N HN -0.006 nan 8.380 nan 0.000 0.449 301 R N 1.317 121.796 120.500 -0.035 0.000 2.539 301 R HA 0.224 4.562 4.340 -0.004 0.000 0.342 301 R C -0.484 175.750 176.300 -0.109 0.000 0.941 301 R CA -0.380 55.646 56.100 -0.124 0.000 1.146 301 R CB 0.117 30.230 30.300 -0.313 0.000 1.541 301 R HN 0.615 nan 8.270 nan 0.000 0.525 302 N N 1.025 119.677 118.700 -0.080 0.000 2.701 302 N HA -0.222 4.516 4.740 -0.004 0.000 0.250 302 N C -0.744 174.692 175.510 -0.122 0.000 1.046 302 N CA 1.020 54.015 53.050 -0.092 0.000 0.733 302 N CB -0.591 37.858 38.487 -0.064 0.000 0.973 302 N HN 0.173 nan 8.380 nan 0.000 0.541 303 M N 0.800 120.318 119.600 -0.137 0.000 2.261 303 M HA 0.148 4.625 4.480 -0.004 0.000 0.349 303 M C 0.311 176.445 176.300 -0.277 0.000 1.305 303 M CA -0.215 54.950 55.300 -0.224 0.000 1.240 303 M CB 0.122 32.556 32.600 -0.276 0.000 1.394 303 M HN 0.083 nan 8.290 nan 0.000 0.438 304 R N 3.060 123.422 120.500 -0.229 0.000 2.248 304 R HA 0.130 4.468 4.340 -0.004 0.000 0.337 304 R C -0.441 175.805 176.300 -0.090 0.000 1.106 304 R CA 0.021 56.015 56.100 -0.177 0.000 0.959 304 R CB 0.245 30.419 30.300 -0.210 0.000 1.075 304 R HN 0.691 nan 8.270 nan 0.000 0.480 305 Y N 3.502 123.888 120.300 0.144 0.000 2.395 305 Y HA 0.035 4.581 4.550 -0.006 0.000 0.293 305 Y C 0.786 176.770 175.900 0.140 0.000 1.123 305 Y CA 0.714 58.893 58.100 0.132 0.000 1.227 305 Y CB 0.430 38.956 38.460 0.110 0.000 1.012 305 Y HN 0.441 nan 8.280 nan 0.000 0.552 306 I N 2.483 123.218 120.570 0.275 0.000 2.859 306 I HA 0.182 4.349 4.170 -0.004 0.000 0.296 306 I C -1.907 174.373 176.117 0.271 0.000 1.300 306 I CA -1.189 60.298 61.300 0.311 0.000 1.020 306 I CB 1.099 39.358 38.000 0.430 0.000 1.823 306 I HN -0.102 nan 8.210 nan 0.000 0.599 307 P HA 0.094 nan 4.420 nan 0.000 0.255 307 P C 0.731 178.515 177.300 0.807 0.000 1.248 307 P CA 0.247 63.602 63.100 0.425 0.000 0.807 307 P CB 0.446 32.431 31.700 0.474 0.000 1.150 308 A N 0.429 123.633 122.820 0.639 0.000 2.466 308 A HA -0.139 4.178 4.320 -0.004 0.000 0.295 308 A C 1.656 179.660 177.584 0.700 0.000 1.465 308 A CA 0.655 53.075 52.037 0.638 0.000 0.744 308 A CB -2.053 17.252 19.000 0.509 0.000 1.098 308 A HN 0.401 nan 8.150 nan 0.000 0.402 309 A N 0.625 123.740 122.820 0.491 0.000 2.024 309 A HA -0.061 4.257 4.320 -0.004 0.000 0.220 309 A C 1.974 179.655 177.584 0.161 0.000 1.164 309 A CA 1.762 53.969 52.037 0.284 0.000 0.643 309 A CB -0.809 18.308 19.000 0.194 0.000 0.806 309 A HN 1.962 nan 8.150 nan 0.000 0.451 310 I N -4.862 115.828 120.570 0.200 0.000 2.530 310 I HA -0.164 4.004 4.170 -0.004 0.000 0.257 310 I C 1.730 177.857 176.117 0.017 0.000 1.179 310 I CA 1.531 62.870 61.300 0.065 0.000 1.440 310 I CB -0.445 37.563 38.000 0.013 0.000 1.087 310 I HN 0.149 nan 8.210 nan 0.000 0.440 311 F N 1.253 121.274 119.950 0.118 0.000 2.765 311 F HA 0.198 4.723 4.527 -0.004 0.000 0.302 311 F C 2.253 177.883 175.800 -0.283 0.000 1.111 311 F CA 0.204 58.255 58.000 0.084 0.000 1.359 311 F CB -0.223 38.855 39.000 0.131 0.000 1.097 311 F HN -0.071 nan 8.300 nan 0.000 0.577 312 K N 0.541 120.694 120.400 -0.412 0.000 2.144 312 K HA -0.188 4.130 4.320 -0.004 0.000 0.209 312 K C 2.132 178.374 176.600 -0.596 0.000 1.047 312 K CA 1.532 57.200 56.287 -1.031 0.000 0.927 312 K CB -0.484 31.585 32.500 -0.717 0.000 0.716 312 K HN 0.362 nan 8.250 nan 0.000 0.454 313 G N -0.844 107.844 108.800 -0.186 0.000 3.042 313 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.212 313 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.212 313 G C -0.119 174.708 174.900 -0.122 0.000 1.166 313 G CA -0.304 44.760 45.100 -0.059 0.000 0.767 313 G HN 0.283 nan 8.290 nan 0.000 0.546 314 H N 1.503 120.278 119.070 -0.491 0.000 2.764 314 H HA 0.132 4.685 4.556 -0.004 0.000 0.341 314 H C -1.415 173.692 175.328 -0.368 0.000 1.072 314 H CA -1.447 54.056 56.048 -0.909 0.000 1.444 314 H CB 2.077 31.293 29.762 -0.910 0.000 1.458 314 H HN -0.035 nan 8.280 nan 0.000 0.572 315 P HA -0.097 nan 4.420 nan 0.000 0.218 315 P C 0.498 177.846 177.300 0.079 0.000 1.149 315 P CA 0.990 64.063 63.100 -0.045 0.000 0.817 315 P CB 0.435 32.064 31.700 -0.118 0.000 0.785 316 N N -1.875 116.961 118.700 0.226 0.000 2.434 316 N HA -0.025 4.713 4.740 -0.004 0.000 0.196 316 N C -0.251 175.150 175.510 -0.182 0.000 1.183 316 N CA -0.177 52.834 53.050 -0.066 0.000 0.849 316 N CB -0.804 37.569 38.487 -0.191 0.000 0.992 316 N HN 0.235 nan 8.380 nan 0.000 0.460 317 W N 4.074 125.213 121.300 -0.270 0.000 2.520 317 W HA 0.065 4.722 4.660 -0.004 0.000 0.337 317 W C -1.407 174.876 176.519 -0.393 0.000 1.406 317 W CA -1.518 55.619 57.345 -0.347 0.000 1.318 317 W CB 0.732 30.084 29.460 -0.180 0.000 1.338 317 W HN 0.100 nan 8.180 nan 0.000 0.570 318 P HA -0.101 nan 4.420 nan 0.000 0.236 318 P C 0.530 177.395 177.300 -0.726 0.000 1.177 318 P CA 1.141 63.725 63.100 -0.858 0.000 0.773 318 P CB 0.057 31.232 31.700 -0.876 0.000 0.878 319 F N -1.340 118.043 119.950 -0.944 0.000 2.639 319 F HA 0.300 4.826 4.527 -0.003 0.000 0.300 319 F C 1.984 177.539 175.800 -0.409 0.000 1.109 319 F CA -0.601 56.921 58.000 -0.797 0.000 1.335 319 F CB -1.007 37.348 39.000 -1.075 0.000 1.014 319 F HN -0.187 nan 8.300 nan 0.000 0.537 320 L N -0.738 120.469 121.223 -0.026 0.000 2.084 320 L HA 0.024 4.362 4.340 -0.004 0.000 0.202 320 L C 0.669 177.589 176.870 0.083 0.000 1.074 320 L CA 0.668 55.628 54.840 0.199 0.000 0.757 320 L CB -0.061 42.142 42.059 0.240 0.000 0.918 320 L HN -0.107 nan 8.230 nan 0.000 0.444 321 D N 0.041 120.441 120.400 0.000 0.000 2.390 321 D HA -0.127 4.511 4.640 -0.004 0.000 0.236 321 D C 0.946 177.264 176.300 0.030 0.000 1.189 321 D CA 0.322 54.307 54.000 -0.024 0.000 0.887 321 D CB 0.640 41.366 40.800 -0.123 0.000 1.198 321 D HN 0.159 nan 8.370 nan 0.000 0.444 322 E N 0.256 120.490 120.200 0.057 0.000 2.058 322 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 322 E C -0.120 176.639 176.600 0.264 0.000 0.997 322 E CA 1.438 57.930 56.400 0.152 0.000 0.801 322 E CB 0.185 30.005 29.700 0.200 0.000 0.746 322 E HN 0.582 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.331 120.300 0.052 0.000 2.660 323 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 323 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 323 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758