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 3jyv_1_R DATA FIRST_RESID 7 DATA SEQUENCE LVLRGTLEGH NGWVTSLATS AGQPNLLLSA SRDKTLISWK LTGDDQKFGV DATA SEQUENCE PVRSFKGHSH IVQDCTLTAD GAYALSASWD KTLRLWDVAT GETYQRFVGH DATA SEQUENCE KSDVMSVDID KKASMIISGS RDKTIKVWTI KGQCLATLLG HNDWVSQVRV DATA SEQUENCE VPNEKADDDS VTIISAGNDK MVKAWNLNQF QIEADFIGHN SNINTLTASP DATA SEQUENCE DGTLIASAGK DGEIMLWNLA AKKAMYTLSA QDEVFSLAFS PNRYWLAAAT DATA SEQUENCE ATGIKVFSLD PQYLVDDLRP EFAGYSKAAE PHAVSLAWSA DGQTLFAGYT DATA SEQUENCE DNVIRVWQVM TAN 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.975 176.870 0.175 0.000 1.165 7 L CA 0.000 54.921 54.840 0.136 0.000 0.813 7 L CB 0.000 42.133 42.059 0.123 0.000 0.961 8 V N 1.114 121.170 119.914 0.235 0.000 3.141 8 V HA 0.520 4.640 4.120 0.000 0.000 0.312 8 V C -0.945 175.261 176.094 0.187 0.000 1.157 8 V CA -0.951 61.485 62.300 0.227 0.000 1.041 8 V CB 2.677 34.563 31.823 0.104 0.000 1.071 8 V HN 0.664 nan 8.190 nan 0.000 0.441 9 L N 2.695 123.902 121.223 -0.026 0.000 2.363 9 L HA 0.301 4.641 4.340 0.000 0.000 0.286 9 L C 1.381 178.052 176.870 -0.331 0.000 1.106 9 L CA 0.214 54.771 54.840 -0.472 0.000 0.859 9 L CB 0.393 42.191 42.059 -0.436 0.000 1.223 9 L HN 0.865 nan 8.230 nan 0.000 0.446 10 R N 4.593 124.863 120.500 -0.384 0.000 2.096 10 R HA 0.125 4.465 4.340 0.000 0.000 0.235 10 R C 0.597 176.765 176.300 -0.220 0.000 1.127 10 R CA 1.294 57.249 56.100 -0.241 0.000 0.968 10 R CB 0.056 30.172 30.300 -0.306 0.000 0.861 10 R HN 0.818 nan 8.270 nan 0.000 0.440 11 G N -2.532 106.020 108.800 -0.414 0.000 2.315 11 G HA2 0.301 4.262 3.960 0.000 0.000 0.294 11 G HA3 0.301 4.262 3.960 0.000 0.000 0.294 11 G C -1.473 173.163 174.900 -0.440 0.000 1.300 11 G CA -0.300 44.629 45.100 -0.285 0.000 0.843 11 G HN 0.317 nan 8.290 nan 0.000 0.527 12 T N -1.500 112.871 114.554 -0.305 0.000 2.893 12 T HA 0.718 5.068 4.350 0.000 0.000 0.293 12 T C -0.902 173.637 174.700 -0.269 0.000 1.027 12 T CA -0.873 61.006 62.100 -0.370 0.000 0.988 12 T CB 1.781 70.450 68.868 -0.331 0.000 1.043 12 T HN 0.666 nan 8.240 nan 0.000 0.461 13 L N 3.005 124.006 121.223 -0.371 0.000 2.325 13 L HA 0.613 4.953 4.340 0.000 0.000 0.281 13 L C 0.273 176.991 176.870 -0.253 0.000 1.004 13 L CA -0.589 54.016 54.840 -0.392 0.000 0.823 13 L CB 0.957 42.412 42.059 -1.008 0.000 1.236 13 L HN 1.042 nan 8.230 nan 0.000 0.415 14 E N 0.988 121.205 120.200 0.028 0.000 2.299 14 E HA 0.859 5.209 4.350 0.000 0.000 0.260 14 E C 0.297 177.071 176.600 0.290 0.000 0.944 14 E CA -0.314 56.150 56.400 0.106 0.000 0.815 14 E CB 2.714 32.425 29.700 0.018 0.000 1.252 14 E HN 0.579 nan 8.360 nan 0.000 0.418 15 G N 0.401 109.299 108.800 0.163 0.000 3.768 15 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 15 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 15 G C -0.252 174.636 174.900 -0.019 0.000 1.058 15 G CA -0.463 44.654 45.100 0.028 0.000 0.890 15 G HN 0.565 nan 8.290 nan 0.000 0.393 16 H N 1.676 120.822 119.070 0.126 0.000 2.815 16 H HA 0.219 4.775 4.556 0.000 0.000 0.350 16 H C 1.084 176.433 175.328 0.035 0.000 1.080 16 H CA 0.467 56.557 56.048 0.070 0.000 1.433 16 H CB 1.070 30.894 29.762 0.103 0.000 1.432 16 H HN 0.180 nan 8.280 nan 0.000 0.592 17 N N 1.288 120.083 118.700 0.158 0.000 2.354 17 N HA -0.014 4.726 4.740 0.000 0.000 0.179 17 N C 1.092 176.644 175.510 0.070 0.000 1.021 17 N CA 0.720 53.816 53.050 0.078 0.000 0.887 17 N CB 0.573 39.085 38.487 0.043 0.000 0.974 17 N HN 0.671 nan 8.380 nan 0.000 0.437 18 G N -1.722 107.131 108.800 0.089 0.000 2.921 18 G HA2 0.217 4.177 3.960 0.000 0.000 0.291 18 G HA3 0.217 4.177 3.960 0.000 0.000 0.291 18 G C -1.475 173.489 174.900 0.105 0.000 1.370 18 G CA -0.815 44.330 45.100 0.074 0.000 0.847 18 G HN 0.117 nan 8.290 nan 0.000 0.532 19 W N 1.160 122.393 121.300 -0.111 0.000 2.551 19 W HA 0.110 4.770 4.660 0.000 0.000 0.336 19 W C -0.763 175.659 176.519 -0.161 0.000 1.158 19 W CA 0.318 57.589 57.345 -0.123 0.000 1.258 19 W CB 0.075 29.441 29.460 -0.157 0.000 1.157 19 W HN 0.142 nan 8.180 nan 0.000 0.562 20 V N 8.451 128.302 119.914 -0.104 0.000 2.353 20 V HA -0.050 4.070 4.120 0.000 0.000 0.264 20 V C 1.248 177.306 176.094 -0.059 0.000 1.049 20 V CA 0.369 62.597 62.300 -0.120 0.000 0.896 20 V CB 0.791 32.588 31.823 -0.043 0.000 1.025 20 V HN 0.760 nan 8.190 nan 0.000 0.475 21 T N 2.836 117.464 114.554 0.123 0.000 2.942 21 T HA 0.031 4.381 4.350 0.000 0.000 0.265 21 T C 0.810 175.590 174.700 0.134 0.000 1.062 21 T CA 1.325 63.570 62.100 0.241 0.000 1.139 21 T CB 0.124 69.122 68.868 0.215 0.000 0.883 21 T HN 0.646 nan 8.240 nan 0.000 0.468 22 S N -0.950 114.795 115.700 0.075 0.000 2.565 22 S HA 0.675 5.145 4.470 0.000 0.000 0.269 22 S C -2.227 172.419 174.600 0.077 0.000 1.153 22 S CA -0.912 57.337 58.200 0.081 0.000 0.835 22 S CB 0.987 64.237 63.200 0.083 0.000 1.122 22 S HN 0.271 nan 8.310 nan 0.000 0.462 23 L N 2.049 123.318 121.223 0.077 0.000 2.455 23 L HA 0.848 5.188 4.340 0.000 0.000 0.264 23 L C -0.511 176.394 176.870 0.058 0.000 0.968 23 L CA -0.847 54.034 54.840 0.069 0.000 0.827 23 L CB 2.015 44.111 42.059 0.062 0.000 1.317 23 L HN 0.804 nan 8.230 nan 0.000 0.407 24 A N 1.268 124.110 122.820 0.036 0.000 2.365 24 A HA 0.890 5.210 4.320 0.000 0.000 0.318 24 A C -0.354 177.228 177.584 -0.003 0.000 1.091 24 A CA -0.506 51.552 52.037 0.036 0.000 0.763 24 A CB 1.738 20.761 19.000 0.039 0.000 1.248 24 A HN 0.646 nan 8.150 nan 0.000 0.442 25 T N -0.649 113.921 114.554 0.026 0.000 2.863 25 T HA 0.653 5.003 4.350 0.000 0.000 0.285 25 T C 0.031 174.757 174.700 0.044 0.000 1.009 25 T CA -0.512 61.593 62.100 0.007 0.000 0.989 25 T CB 1.257 70.164 68.868 0.065 0.000 1.004 25 T HN 0.497 nan 8.240 nan 0.000 0.455 26 S N 1.275 116.995 115.700 0.032 0.000 2.562 26 S HA 0.418 4.888 4.470 0.000 0.000 0.281 26 S C 1.704 176.341 174.600 0.063 0.000 1.333 26 S CA -0.283 57.943 58.200 0.043 0.000 1.052 26 S CB 0.681 63.901 63.200 0.033 0.000 0.884 26 S HN 0.981 nan 8.310 nan 0.000 0.506 27 A N 3.528 126.384 122.820 0.060 0.000 1.898 27 A HA 0.041 4.361 4.320 0.000 0.000 0.216 27 A C 2.189 179.807 177.584 0.057 0.000 1.181 27 A CA 1.558 53.633 52.037 0.062 0.000 0.620 27 A CB -1.207 17.826 19.000 0.055 0.000 0.819 27 A HN 0.898 nan 8.150 nan 0.000 0.442 28 G N -1.964 106.865 108.800 0.049 0.000 2.535 28 G HA2 -0.026 3.934 3.960 0.000 0.000 0.218 28 G HA3 -0.026 3.934 3.960 0.000 0.000 0.218 28 G C 0.640 175.570 174.900 0.050 0.000 1.122 28 G CA 0.915 46.041 45.100 0.043 0.000 0.769 28 G HN 0.749 nan 8.290 nan 0.000 0.549 29 Q N -0.497 119.341 119.800 0.063 0.000 2.478 29 Q HA -0.122 4.218 4.340 0.000 0.000 0.286 29 Q C -2.007 174.032 176.000 0.064 0.000 1.299 29 Q CA 0.158 56.008 55.803 0.078 0.000 0.826 29 Q CB -1.263 27.524 28.738 0.082 0.000 1.199 29 Q HN 0.461 nan 8.270 nan 0.000 0.451 30 P HA 0.101 nan 4.420 nan 0.000 0.277 30 P C -0.458 176.866 177.300 0.040 0.000 1.271 30 P CA -0.179 62.943 63.100 0.036 0.000 0.795 30 P CB 0.348 32.062 31.700 0.024 0.000 1.101 31 N N 1.153 119.871 118.700 0.029 0.000 3.245 31 N HA 0.172 4.912 4.740 0.000 0.000 0.296 31 N C -0.551 174.974 175.510 0.025 0.000 1.254 31 N CA 0.085 53.151 53.050 0.027 0.000 1.190 31 N CB -0.229 38.260 38.487 0.003 0.000 1.460 31 N HN 0.268 nan 8.380 nan 0.000 0.538 32 L N -1.419 119.817 121.223 0.023 0.000 2.612 32 L HA 0.587 4.928 4.340 0.000 0.000 0.256 32 L C -1.020 175.841 176.870 -0.016 0.000 0.949 32 L CA -1.034 53.824 54.840 0.029 0.000 0.867 32 L CB 0.926 43.004 42.059 0.032 0.000 1.417 32 L HN -0.019 nan 8.230 nan 0.000 0.414 33 L N 0.338 121.563 121.223 0.002 0.000 2.322 33 L HA 0.886 5.227 4.340 0.000 0.000 0.252 33 L C -1.382 175.560 176.870 0.121 0.000 1.055 33 L CA -0.988 53.810 54.840 -0.069 0.000 0.849 33 L CB 2.689 44.513 42.059 -0.393 0.000 1.446 33 L HN 0.716 nan 8.230 nan 0.000 0.416 34 L N 0.876 122.153 121.223 0.090 0.000 2.386 34 L HA 0.740 5.080 4.340 0.000 0.000 0.271 34 L C -0.895 176.083 176.870 0.181 0.000 0.993 34 L CA -0.054 54.855 54.840 0.115 0.000 0.819 34 L CB 2.144 44.198 42.059 -0.008 0.000 1.294 34 L HN 0.890 nan 8.230 nan 0.000 0.414 35 S N 3.098 118.968 115.700 0.283 0.000 2.568 35 S HA 0.924 5.394 4.470 0.000 0.000 0.293 35 S C -0.933 173.811 174.600 0.241 0.000 1.089 35 S CA -0.181 58.236 58.200 0.363 0.000 0.945 35 S CB 1.885 65.582 63.200 0.829 0.000 1.077 35 S HN 0.899 nan 8.310 nan 0.000 0.485 36 A N 2.015 124.893 122.820 0.097 0.000 2.365 36 A HA 0.878 5.198 4.320 0.000 0.000 0.318 36 A C -0.330 177.140 177.584 -0.190 0.000 1.091 36 A CA -0.609 51.419 52.037 -0.016 0.000 0.763 36 A CB 1.734 20.736 19.000 0.004 0.000 1.248 36 A HN 0.876 nan 8.150 nan 0.000 0.442 37 S N 0.060 115.604 115.700 -0.259 0.000 2.618 37 S HA 0.469 4.940 4.470 0.000 0.000 0.277 37 S C 0.573 175.070 174.600 -0.171 0.000 1.138 37 S CA -0.624 57.370 58.200 -0.342 0.000 0.844 37 S CB 1.370 64.094 63.200 -0.793 0.000 1.127 37 S HN 0.664 nan 8.310 nan 0.000 0.474 38 R N 0.500 120.918 120.500 -0.136 0.000 2.235 38 R HA -0.017 4.324 4.340 0.000 0.000 0.213 38 R C 0.883 177.079 176.300 -0.173 0.000 1.059 38 R CA 1.403 57.369 56.100 -0.223 0.000 0.997 38 R CB -0.331 29.811 30.300 -0.264 0.000 0.884 38 R HN 0.733 nan 8.270 nan 0.000 0.462 39 D N 0.629 120.977 120.400 -0.086 0.000 2.378 39 D HA -0.155 4.485 4.640 0.000 0.000 0.222 39 D C 0.076 176.358 176.300 -0.031 0.000 0.980 39 D CA 0.526 54.506 54.000 -0.033 0.000 0.907 39 D CB -0.092 40.744 40.800 0.060 0.000 0.899 39 D HN 0.045 nan 8.370 nan 0.000 0.527 40 K N -1.826 118.546 120.400 -0.046 0.000 3.379 40 K HA -0.098 4.222 4.320 0.000 0.000 0.300 40 K C -0.567 176.081 176.600 0.080 0.000 1.302 40 K CA 0.922 57.214 56.287 0.007 0.000 0.877 40 K CB -2.181 30.323 32.500 0.007 0.000 1.343 40 K HN 0.280 nan 8.250 nan 0.000 0.488 41 T N 0.182 114.776 114.554 0.067 0.000 2.887 41 T HA 0.619 4.969 4.350 0.000 0.000 0.292 41 T C -1.331 173.409 174.700 0.067 0.000 1.087 41 T CA -0.861 61.278 62.100 0.066 0.000 1.009 41 T CB 2.204 71.110 68.868 0.062 0.000 1.203 41 T HN 0.100 nan 8.240 nan 0.000 0.518 42 L N 1.837 123.031 121.223 -0.049 0.000 2.354 42 L HA 0.716 5.056 4.340 0.000 0.000 0.269 42 L C -1.467 175.356 176.870 -0.078 0.000 1.005 42 L CA -1.001 53.785 54.840 -0.091 0.000 0.819 42 L CB 1.448 43.243 42.059 -0.441 0.000 1.311 42 L HN 0.702 nan 8.230 nan 0.000 0.423 43 I N 2.405 122.914 120.570 -0.101 0.000 2.545 43 I HA 0.303 4.473 4.170 0.000 0.000 0.292 43 I C -0.043 175.845 176.117 -0.381 0.000 1.040 43 I CA -0.550 60.534 61.300 -0.360 0.000 1.068 43 I CB 2.397 39.859 38.000 -0.897 0.000 1.251 43 I HN 0.648 nan 8.210 nan 0.000 0.424 44 S N 3.794 119.338 115.700 -0.261 0.000 2.475 44 S HA 0.522 4.992 4.470 0.000 0.000 0.281 44 S C -1.329 173.130 174.600 -0.235 0.000 1.198 44 S CA -0.662 57.452 58.200 -0.144 0.000 1.063 44 S CB 0.362 63.579 63.200 0.029 0.000 0.972 44 S HN 0.441 nan 8.310 nan 0.000 0.486 45 W N 1.566 122.841 121.300 -0.042 0.000 2.551 45 W HA 0.595 5.255 4.660 0.000 0.000 0.330 45 W C 0.187 176.685 176.519 -0.035 0.000 1.063 45 W CA -0.841 56.480 57.345 -0.039 0.000 1.222 45 W CB 1.420 30.857 29.460 -0.037 0.000 1.349 45 W HN 0.473 nan 8.180 nan 0.000 0.536 46 K N 2.610 123.136 120.400 0.210 0.000 2.240 46 K HA 0.435 4.756 4.320 0.000 0.000 0.271 46 K C -0.780 175.879 176.600 0.098 0.000 1.018 46 K CA -0.342 56.009 56.287 0.106 0.000 0.874 46 K CB 0.534 33.062 32.500 0.048 0.000 1.098 46 K HN 0.476 nan 8.250 nan 0.000 0.458 47 L N 5.322 126.567 121.223 0.037 0.000 2.454 47 L HA 0.087 4.427 4.340 0.000 0.000 0.284 47 L C 0.840 177.629 176.870 -0.134 0.000 1.139 47 L CA -0.153 54.643 54.840 -0.073 0.000 0.911 47 L CB 0.187 42.180 42.059 -0.110 0.000 1.262 47 L HN 0.841 nan 8.230 nan 0.000 0.453 48 T N 1.140 115.619 114.554 -0.124 0.000 2.698 48 T HA -0.070 4.280 4.350 0.000 0.000 0.260 48 T C 1.675 176.269 174.700 -0.177 0.000 1.044 48 T CA 1.156 63.192 62.100 -0.107 0.000 1.149 48 T CB -0.141 68.692 68.868 -0.057 0.000 0.864 48 T HN 0.947 nan 8.240 nan 0.000 0.419 49 G N 1.744 110.375 108.800 -0.282 0.000 2.212 49 G HA2 -0.254 3.706 3.960 0.000 0.000 0.266 49 G HA3 -0.254 3.706 3.960 0.000 0.000 0.266 49 G C -0.056 174.762 174.900 -0.137 0.000 0.978 49 G CA 0.414 45.329 45.100 -0.309 0.000 0.632 49 G HN 0.492 nan 8.290 nan 0.000 0.537 50 D N 1.080 121.425 120.400 -0.092 0.000 2.354 50 D HA 0.237 4.877 4.640 0.000 0.000 0.238 50 D C 1.793 178.072 176.300 -0.035 0.000 1.250 50 D CA 0.270 54.239 54.000 -0.052 0.000 0.911 50 D CB 0.315 41.093 40.800 -0.036 0.000 1.163 50 D HN 0.400 nan 8.370 nan 0.000 0.456 51 D N 0.169 120.555 120.400 -0.023 0.000 2.182 51 D HA -0.231 4.409 4.640 0.000 0.000 0.201 51 D C 1.206 177.499 176.300 -0.012 0.000 0.986 51 D CA 1.157 55.148 54.000 -0.015 0.000 0.847 51 D CB 0.028 40.820 40.800 -0.012 0.000 0.942 51 D HN 0.279 nan 8.370 nan 0.000 0.467 52 Q N 0.655 120.448 119.800 -0.012 0.000 2.020 52 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 52 Q C 0.615 176.614 176.000 -0.001 0.000 0.982 52 Q CA 1.296 57.094 55.803 -0.007 0.000 0.838 52 Q CB 0.106 28.840 28.738 -0.005 0.000 0.899 52 Q HN 0.426 nan 8.270 nan 0.000 0.423 53 K N -2.194 118.209 120.400 0.005 0.000 2.579 53 K HA 0.158 4.478 4.320 0.000 0.000 0.284 53 K C 0.081 176.707 176.600 0.043 0.000 0.990 53 K CA -0.478 55.827 56.287 0.030 0.000 0.880 53 K CB 0.723 33.251 32.500 0.047 0.000 1.488 53 K HN -0.174 nan 8.250 nan 0.000 0.425 54 F N 0.838 120.749 119.950 -0.066 0.000 2.186 54 F HA 0.067 4.594 4.527 0.000 0.000 0.299 54 F C 0.749 176.545 175.800 -0.008 0.000 1.090 54 F CA 1.889 59.855 58.000 -0.058 0.000 1.307 54 F CB 0.467 39.399 39.000 -0.114 0.000 1.019 54 F HN 0.593 nan 8.300 nan 0.000 0.489 55 G N -0.999 107.893 108.800 0.153 0.000 2.646 55 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 55 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 55 G C -2.119 172.946 174.900 0.275 0.000 1.445 55 G CA -0.154 45.045 45.100 0.165 0.000 0.814 55 G HN 0.457 nan 8.290 nan 0.000 0.495 56 V N -2.154 117.943 119.914 0.305 0.000 2.789 56 V HA 0.865 4.985 4.120 0.000 0.000 0.311 56 V C -2.622 173.568 176.094 0.160 0.000 1.073 56 V CA -2.765 59.693 62.300 0.264 0.000 0.921 56 V CB 2.309 34.191 31.823 0.098 0.000 1.009 56 V HN 0.658 nan 8.190 nan 0.000 0.426 57 P HA 0.047 nan 4.420 nan 0.000 0.258 57 P C 1.045 178.182 177.300 -0.271 0.000 1.214 57 P CA 0.557 63.348 63.100 -0.516 0.000 0.872 57 P CB 0.996 32.320 31.700 -0.627 0.000 0.890 58 V N 1.472 121.264 119.914 -0.205 0.000 2.379 58 V HA 0.082 4.203 4.120 0.000 0.000 0.245 58 V C 0.935 176.933 176.094 -0.160 0.000 1.044 58 V CA 1.289 63.514 62.300 -0.125 0.000 1.036 58 V CB -1.059 30.728 31.823 -0.059 0.000 0.664 58 V HN 0.382 nan 8.190 nan 0.000 0.453 59 R N -0.282 120.102 120.500 -0.194 0.000 2.566 59 R HA 0.594 4.934 4.340 0.000 0.000 0.271 59 R C -1.370 174.768 176.300 -0.270 0.000 1.071 59 R CA 0.036 55.983 56.100 -0.254 0.000 0.915 59 R CB 2.144 32.266 30.300 -0.297 0.000 1.228 59 R HN 0.340 nan 8.270 nan 0.000 0.449 60 S N 3.663 119.155 115.700 -0.347 0.000 2.451 60 S HA 0.613 5.083 4.470 0.000 0.000 0.301 60 S C -1.187 173.220 174.600 -0.322 0.000 1.116 60 S CA -0.353 57.698 58.200 -0.248 0.000 1.093 60 S CB 0.455 63.521 63.200 -0.222 0.000 1.017 60 S HN 0.349 nan 8.310 nan 0.000 0.482 61 F N 2.516 122.293 119.950 -0.289 0.000 2.426 61 F HA 0.514 5.041 4.527 0.000 0.000 0.348 61 F C 0.627 176.256 175.800 -0.286 0.000 1.124 61 F CA -0.708 57.096 58.000 -0.326 0.000 1.008 61 F CB 1.212 39.743 39.000 -0.781 0.000 1.139 61 F HN 0.335 nan 8.300 nan 0.000 0.452 62 K N 0.441 120.906 120.400 0.108 0.000 2.316 62 K HA 0.863 5.183 4.320 0.000 0.000 0.234 62 K C 0.498 177.331 176.600 0.388 0.000 1.054 62 K CA -0.613 55.777 56.287 0.173 0.000 0.879 62 K CB 2.056 34.610 32.500 0.091 0.000 1.252 62 K HN 0.692 nan 8.250 nan 0.000 0.471 63 G N -0.545 108.425 108.800 0.283 0.000 3.505 63 G HA2 -0.113 3.847 3.960 0.000 0.000 0.210 63 G HA3 -0.113 3.847 3.960 0.000 0.000 0.210 63 G C -0.410 174.536 174.900 0.077 0.000 1.047 63 G CA -0.537 44.676 45.100 0.189 0.000 0.884 63 G HN 0.507 nan 8.290 nan 0.000 0.434 64 H N 1.720 120.952 119.070 0.269 0.000 2.707 64 H HA 0.403 4.959 4.556 0.000 0.000 0.359 64 H C 1.816 177.222 175.328 0.130 0.000 1.113 64 H CA 0.925 57.087 56.048 0.189 0.000 1.422 64 H CB 1.795 31.679 29.762 0.203 0.000 1.443 64 H HN 0.355 nan 8.280 nan 0.000 0.591 65 S N 1.705 117.559 115.700 0.256 0.000 2.496 65 S HA -0.031 4.439 4.470 0.000 0.000 0.224 65 S C 0.763 175.467 174.600 0.174 0.000 0.996 65 S CA 0.449 58.754 58.200 0.174 0.000 0.927 65 S CB 0.275 63.570 63.200 0.158 0.000 0.774 65 S HN 0.684 nan 8.310 nan 0.000 0.524 66 H N -0.551 118.592 119.070 0.121 0.000 3.048 66 H HA 0.515 5.072 4.556 0.000 0.000 0.296 66 H C -0.973 174.323 175.328 -0.054 0.000 1.508 66 H CA -1.156 54.920 56.048 0.046 0.000 1.250 66 H CB 1.091 30.926 29.762 0.121 0.000 1.896 66 H HN 0.099 nan 8.280 nan 0.000 0.604 67 I N 1.309 121.873 120.570 -0.010 0.000 2.710 67 I HA -0.074 4.096 4.170 0.000 0.000 0.286 67 I C 0.634 176.606 176.117 -0.242 0.000 1.181 67 I CA 0.558 61.685 61.300 -0.288 0.000 1.430 67 I CB 0.046 37.617 38.000 -0.715 0.000 1.367 67 I HN 0.103 nan 8.210 nan 0.000 0.577 68 V N 7.287 127.098 119.914 -0.172 0.000 2.406 68 V HA 0.135 4.255 4.120 0.000 0.000 0.272 68 V C 0.973 176.994 176.094 -0.121 0.000 1.043 68 V CA -0.169 62.044 62.300 -0.145 0.000 0.915 68 V CB 1.156 32.942 31.823 -0.062 0.000 0.988 68 V HN 0.756 nan 8.190 nan 0.000 0.466 69 Q N 3.174 122.938 119.800 -0.060 0.000 2.212 69 Q HA 0.141 4.481 4.340 0.000 0.000 0.199 69 Q C 0.158 176.196 176.000 0.064 0.000 0.950 69 Q CA 0.819 56.646 55.803 0.040 0.000 0.863 69 Q CB 0.367 29.207 28.738 0.171 0.000 0.944 69 Q HN 0.867 nan 8.270 nan 0.000 0.465 70 D N -1.620 118.801 120.400 0.035 0.000 2.736 70 D HA 0.309 4.949 4.640 0.000 0.000 0.223 70 D C -1.800 174.526 176.300 0.043 0.000 1.231 70 D CA -0.495 53.536 54.000 0.052 0.000 0.818 70 D CB 1.862 42.695 40.800 0.055 0.000 1.587 70 D HN -0.015 nan 8.370 nan 0.000 0.463 71 C N 1.571 120.902 119.300 0.052 0.000 2.994 71 C HA 0.908 5.369 4.460 0.000 0.000 0.305 71 C C -1.128 173.894 174.990 0.054 0.000 1.251 71 C CA 0.048 59.097 59.018 0.051 0.000 1.478 71 C CB 1.194 28.948 27.740 0.024 0.000 1.922 71 C HN 0.676 nan 8.230 nan 0.000 0.472 72 T N 3.751 118.340 114.554 0.058 0.000 2.883 72 T HA 0.576 4.926 4.350 0.000 0.000 0.301 72 T C -1.234 173.504 174.700 0.063 0.000 1.158 72 T CA -0.435 61.701 62.100 0.059 0.000 1.007 72 T CB 1.327 70.231 68.868 0.059 0.000 1.186 72 T HN 0.632 nan 8.240 nan 0.000 0.499 73 L N 0.873 122.133 121.223 0.061 0.000 2.334 73 L HA 0.644 4.984 4.340 0.000 0.000 0.270 73 L C 0.812 177.733 176.870 0.084 0.000 1.018 73 L CA -0.848 54.032 54.840 0.067 0.000 0.811 73 L CB 1.973 44.060 42.059 0.046 0.000 1.271 73 L HN 0.610 nan 8.230 nan 0.000 0.443 74 T N -0.150 114.471 114.554 0.112 0.000 2.824 74 T HA 0.342 4.693 4.350 0.000 0.000 0.277 74 T C 1.082 175.838 174.700 0.094 0.000 0.975 74 T CA 0.303 62.474 62.100 0.118 0.000 0.966 74 T CB 1.512 70.490 68.868 0.182 0.000 1.054 74 T HN 0.687 nan 8.240 nan 0.000 0.533 75 A N 1.376 124.247 122.820 0.084 0.000 1.933 75 A HA -0.060 4.260 4.320 0.000 0.000 0.218 75 A C 1.972 179.596 177.584 0.068 0.000 1.175 75 A CA 1.959 54.037 52.037 0.068 0.000 0.628 75 A CB -0.798 18.237 19.000 0.058 0.000 0.814 75 A HN 0.896 nan 8.150 nan 0.000 0.444 76 D N -1.090 119.363 120.400 0.088 0.000 2.144 76 D HA 0.023 4.663 4.640 0.000 0.000 0.199 76 D C 1.663 177.993 176.300 0.049 0.000 0.984 76 D CA 1.722 55.769 54.000 0.078 0.000 0.834 76 D CB -0.410 40.466 40.800 0.126 0.000 0.955 76 D HN 0.697 nan 8.370 nan 0.000 0.465 77 G N 0.152 108.985 108.800 0.055 0.000 2.176 77 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 77 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 77 G C 1.227 176.112 174.900 -0.025 0.000 0.979 77 G CA 0.911 46.024 45.100 0.022 0.000 0.641 77 G HN 0.584 nan 8.290 nan 0.000 0.530 78 A N -1.115 121.678 122.820 -0.046 0.000 1.929 78 A HA 0.521 4.841 4.320 0.000 0.000 0.216 78 A C 0.894 178.188 177.584 -0.482 0.000 1.176 78 A CA 1.509 53.387 52.037 -0.266 0.000 0.628 78 A CB -0.026 18.784 19.000 -0.317 0.000 0.816 78 A HN 0.818 nan 8.150 nan 0.000 0.444 79 Y N -2.298 118.012 120.300 0.017 0.000 2.570 79 Y HA 0.643 5.194 4.550 0.000 0.000 0.345 79 Y C 0.183 176.104 175.900 0.034 0.000 1.014 79 Y CA -0.663 57.457 58.100 0.034 0.000 1.063 79 Y CB 1.806 40.290 38.460 0.040 0.000 1.272 79 Y HN 0.186 nan 8.280 nan 0.000 0.477 80 A N 1.918 124.883 122.820 0.241 0.000 2.374 80 A HA 0.784 5.104 4.320 0.000 0.000 0.317 80 A C -2.088 175.694 177.584 0.330 0.000 1.094 80 A CA -0.658 51.482 52.037 0.171 0.000 0.765 80 A CB 1.361 20.341 19.000 -0.033 0.000 1.268 80 A HN 0.628 nan 8.150 nan 0.000 0.438 81 L N 2.250 123.609 121.223 0.228 0.000 2.356 81 L HA 0.750 5.090 4.340 0.000 0.000 0.277 81 L C 0.039 177.024 176.870 0.192 0.000 0.996 81 L CA 0.186 55.143 54.840 0.195 0.000 0.822 81 L CB 1.759 43.841 42.059 0.038 0.000 1.256 81 L HN 0.861 nan 8.230 nan 0.000 0.413 82 S N 3.557 119.435 115.700 0.297 0.000 2.634 82 S HA 1.015 5.485 4.470 0.000 0.000 0.296 82 S C -0.707 173.960 174.600 0.111 0.000 1.104 82 S CA -0.344 58.005 58.200 0.248 0.000 0.920 82 S CB 1.876 65.342 63.200 0.443 0.000 1.111 82 S HN 1.103 nan 8.310 nan 0.000 0.493 83 A N 1.045 123.855 122.820 -0.017 0.000 2.393 83 A HA 0.895 5.215 4.320 0.000 0.000 0.306 83 A C -0.183 177.293 177.584 -0.180 0.000 1.050 83 A CA -0.514 51.462 52.037 -0.101 0.000 0.724 83 A CB 1.407 20.365 19.000 -0.070 0.000 1.248 83 A HN 1.770 nan 8.150 nan 0.000 0.424 84 S N 0.238 115.795 115.700 -0.240 0.000 2.697 84 S HA 0.582 5.052 4.470 0.000 0.000 0.289 84 S C -0.276 174.370 174.600 0.077 0.000 1.149 84 S CA -0.552 57.557 58.200 -0.151 0.000 0.850 84 S CB 0.463 63.429 63.200 -0.391 0.000 1.151 84 S HN 0.689 nan 8.310 nan 0.000 0.491 85 W N 1.943 123.153 121.300 -0.149 0.000 2.611 85 W HA 0.064 4.724 4.660 0.000 0.000 0.251 85 W C 1.482 177.886 176.519 -0.191 0.000 1.265 85 W CA 0.912 58.113 57.345 -0.239 0.000 1.295 85 W CB -0.953 28.248 29.460 -0.432 0.000 1.129 85 W HN 0.948 nan 8.180 nan 0.000 0.630 86 D N 1.007 121.512 120.400 0.174 0.000 2.371 86 D HA -0.192 4.448 4.640 0.000 0.000 0.221 86 D C 1.224 177.585 176.300 0.103 0.000 0.986 86 D CA 1.338 55.437 54.000 0.164 0.000 0.899 86 D CB -0.677 40.270 40.800 0.245 0.000 0.902 86 D HN 0.407 nan 8.370 nan 0.000 0.530 87 K N -2.962 117.470 120.400 0.054 0.000 3.423 87 K HA -0.202 4.118 4.320 0.000 0.000 0.306 87 K C -0.370 176.306 176.600 0.126 0.000 1.331 87 K CA 1.361 57.674 56.287 0.042 0.000 0.905 87 K CB -2.795 29.732 32.500 0.046 0.000 1.332 87 K HN 0.218 nan 8.250 nan 0.000 0.473 88 T N -0.074 114.562 114.554 0.137 0.000 2.907 88 T HA 0.728 5.079 4.350 0.000 0.000 0.290 88 T C -1.352 173.443 174.700 0.158 0.000 1.066 88 T CA -0.901 61.302 62.100 0.172 0.000 1.012 88 T CB 1.083 70.065 68.868 0.191 0.000 1.184 88 T HN 0.219 nan 8.240 nan 0.000 0.522 89 L N 2.140 123.433 121.223 0.116 0.000 2.333 89 L HA 0.729 5.069 4.340 0.000 0.000 0.269 89 L C 0.165 177.190 176.870 0.259 0.000 1.010 89 L CA -0.538 54.324 54.840 0.036 0.000 0.818 89 L CB 1.820 43.557 42.059 -0.538 0.000 1.306 89 L HN 0.593 nan 8.230 nan 0.000 0.430 90 R N 1.591 122.222 120.500 0.219 0.000 2.673 90 R HA 0.690 5.030 4.340 0.000 0.000 0.281 90 R C -1.496 174.759 176.300 -0.075 0.000 0.991 90 R CA -0.840 55.251 56.100 -0.016 0.000 0.896 90 R CB 2.140 32.124 30.300 -0.526 0.000 1.201 90 R HN 0.441 nan 8.270 nan 0.000 0.457 91 L N 1.992 123.179 121.223 -0.059 0.000 2.307 91 L HA 0.490 4.830 4.340 0.000 0.000 0.282 91 L C -1.001 175.810 176.870 -0.099 0.000 1.051 91 L CA -0.404 54.486 54.840 0.084 0.000 0.804 91 L CB 0.852 43.070 42.059 0.266 0.000 1.197 91 L HN 0.462 nan 8.230 nan 0.000 0.431 92 W N 1.511 122.941 121.300 0.217 0.000 2.785 92 W HA 0.282 4.942 4.660 0.000 0.000 0.333 92 W C -0.360 176.326 176.519 0.279 0.000 1.062 92 W CA -0.566 56.884 57.345 0.175 0.000 1.233 92 W CB 1.338 30.743 29.460 -0.091 0.000 1.413 92 W HN 0.283 nan 8.180 nan 0.000 0.489 93 D N 2.223 122.931 120.400 0.513 0.000 2.428 93 D HA 0.145 4.785 4.640 0.000 0.000 0.221 93 D C 0.875 177.308 176.300 0.222 0.000 1.123 93 D CA 0.026 54.196 54.000 0.285 0.000 0.869 93 D CB 1.652 42.643 40.800 0.318 0.000 1.032 93 D HN 0.217 nan 8.370 nan 0.000 0.506 94 V N 4.180 124.083 119.914 -0.019 0.000 2.343 94 V HA -0.248 3.872 4.120 0.000 0.000 0.247 94 V C 2.481 178.718 176.094 0.238 0.000 1.051 94 V CA 2.124 64.478 62.300 0.091 0.000 1.036 94 V CB -0.672 31.089 31.823 -0.102 0.000 0.654 94 V HN 0.656 nan 8.190 nan 0.000 0.451 95 A N -0.656 122.185 122.820 0.034 0.000 1.877 95 A HA -0.250 4.071 4.320 0.000 0.000 0.216 95 A C 2.477 180.102 177.584 0.068 0.000 1.186 95 A CA 2.552 54.608 52.037 0.030 0.000 0.620 95 A CB -0.992 17.989 19.000 -0.031 0.000 0.822 95 A HN 0.450 nan 8.150 nan 0.000 0.443 96 T N -1.734 112.880 114.554 0.099 0.000 2.904 96 T HA 0.230 4.580 4.350 0.000 0.000 0.267 96 T C 1.295 176.055 174.700 0.100 0.000 1.059 96 T CA 1.976 64.135 62.100 0.099 0.000 1.137 96 T CB -0.500 68.446 68.868 0.130 0.000 0.879 96 T HN 1.687 nan 8.240 nan 0.000 0.467 97 G N 1.150 110.094 108.800 0.240 0.000 2.132 97 G HA2 -0.190 3.770 3.960 0.000 0.000 0.228 97 G HA3 -0.190 3.770 3.960 0.000 0.000 0.228 97 G C -0.149 174.873 174.900 0.204 0.000 1.000 97 G CA 0.421 45.521 45.100 0.001 0.000 0.693 97 G HN 0.714 nan 8.290 nan 0.000 0.515 98 E N -0.243 120.223 120.200 0.442 0.000 2.312 98 E HA 0.609 4.959 4.350 0.000 0.000 0.267 98 E C -0.333 176.531 176.600 0.440 0.000 0.894 98 E CA -0.375 56.252 56.400 0.378 0.000 0.773 98 E CB 1.558 31.377 29.700 0.198 0.000 1.241 98 E HN 0.076 nan 8.360 nan 0.000 0.432 99 T N 2.287 116.924 114.554 0.139 0.000 2.761 99 T HA 0.053 4.403 4.350 0.000 0.000 0.296 99 T C 0.388 174.997 174.700 -0.150 0.000 0.934 99 T CA 0.017 61.884 62.100 -0.389 0.000 1.091 99 T CB 0.155 68.456 68.868 -0.944 0.000 0.896 99 T HN 0.533 nan 8.240 nan 0.000 0.515 100 Y N 4.695 124.883 120.300 -0.187 0.000 2.243 100 Y HA 0.248 4.798 4.550 0.000 0.000 0.293 100 Y C 1.121 176.909 175.900 -0.188 0.000 1.124 100 Y CA 0.997 59.030 58.100 -0.112 0.000 1.159 100 Y CB 0.415 38.852 38.460 -0.039 0.000 1.008 100 Y HN 0.651 nan 8.280 nan 0.000 0.527 101 Q N -0.038 119.559 119.800 -0.339 0.000 2.472 101 Q HA 0.369 4.709 4.340 0.000 0.000 0.281 101 Q C -1.365 174.403 176.000 -0.386 0.000 0.997 101 Q CA -0.888 54.626 55.803 -0.482 0.000 0.828 101 Q CB 2.528 30.906 28.738 -0.600 0.000 1.443 101 Q HN 0.132 nan 8.270 nan 0.000 0.390 102 R N 0.765 121.022 120.500 -0.404 0.000 2.532 102 R HA 0.532 4.872 4.340 0.000 0.000 0.295 102 R C -1.014 175.047 176.300 -0.398 0.000 0.968 102 R CA -0.499 55.450 56.100 -0.253 0.000 0.916 102 R CB 1.052 31.251 30.300 -0.170 0.000 1.124 102 R HN 0.341 nan 8.270 nan 0.000 0.463 103 F N 1.976 121.748 119.950 -0.297 0.000 2.308 103 F HA 0.271 4.798 4.527 0.000 0.000 0.370 103 F C 0.007 175.652 175.800 -0.258 0.000 1.100 103 F CA -0.741 56.942 58.000 -0.527 0.000 1.108 103 F CB 1.248 39.493 39.000 -1.259 0.000 1.293 103 F HN 0.064 nan 8.300 nan 0.000 0.478 104 V N 2.374 122.365 119.914 0.128 0.000 2.539 104 V HA 0.830 4.950 4.120 0.000 0.000 0.292 104 V C 0.597 176.937 176.094 0.410 0.000 1.045 104 V CA 0.138 62.568 62.300 0.216 0.000 0.945 104 V CB 1.091 32.981 31.823 0.111 0.000 0.993 104 V HN 0.945 nan 8.190 nan 0.000 0.464 105 G N 2.037 111.039 108.800 0.336 0.000 4.018 105 G HA2 -0.055 3.905 3.960 0.000 0.000 0.195 105 G HA3 -0.055 3.905 3.960 0.000 0.000 0.195 105 G C 0.180 175.149 174.900 0.114 0.000 1.019 105 G CA -0.528 44.702 45.100 0.216 0.000 0.871 105 G HN 0.595 nan 8.290 nan 0.000 0.339 106 H N 1.326 120.543 119.070 0.246 0.000 2.871 106 H HA 0.215 4.771 4.556 0.000 0.000 0.355 106 H C 1.258 176.622 175.328 0.059 0.000 1.092 106 H CA 1.079 57.202 56.048 0.124 0.000 1.420 106 H CB 1.953 31.782 29.762 0.111 0.000 1.400 106 H HN 0.341 nan 8.280 nan 0.000 0.604 107 K N 1.664 122.153 120.400 0.149 0.000 2.116 107 K HA -0.064 4.256 4.320 0.000 0.000 0.203 107 K C 0.532 177.144 176.600 0.020 0.000 1.052 107 K CA 0.888 57.213 56.287 0.064 0.000 0.952 107 K CB 0.357 32.877 32.500 0.034 0.000 0.729 107 K HN 0.609 nan 8.250 nan 0.000 0.446 108 S N -0.837 114.851 115.700 -0.020 0.000 2.911 108 S HA 0.249 4.719 4.470 0.000 0.000 0.319 108 S C -0.997 173.470 174.600 -0.221 0.000 1.154 108 S CA -1.157 56.954 58.200 -0.148 0.000 0.857 108 S CB 0.803 63.848 63.200 -0.257 0.000 1.279 108 S HN 0.092 nan 8.310 nan 0.000 0.593 109 D N 0.787 120.959 120.400 -0.380 0.000 2.506 109 D HA 0.184 4.824 4.640 0.000 0.000 0.234 109 D C -0.512 175.552 176.300 -0.394 0.000 1.143 109 D CA 0.473 54.224 54.000 -0.414 0.000 0.871 109 D CB 0.644 40.975 40.800 -0.781 0.000 1.190 109 D HN 0.310 nan 8.370 nan 0.000 0.459 110 V N 4.010 123.773 119.914 -0.252 0.000 2.350 110 V HA 0.068 4.188 4.120 0.000 0.000 0.276 110 V C 1.269 177.274 176.094 -0.148 0.000 1.028 110 V CA -0.306 61.822 62.300 -0.286 0.000 0.860 110 V CB 1.390 33.078 31.823 -0.224 0.000 0.990 110 V HN 0.519 nan 8.190 nan 0.000 0.453 111 M N 2.208 121.709 119.600 -0.166 0.000 2.388 111 M HA 0.113 4.593 4.480 0.000 0.000 0.265 111 M C 0.795 177.096 176.300 0.003 0.000 1.088 111 M CA 0.912 56.183 55.300 -0.048 0.000 1.134 111 M CB 0.458 33.023 32.600 -0.059 0.000 1.384 111 M HN 0.647 nan 8.290 nan 0.000 0.447 112 S N -0.173 115.511 115.700 -0.026 0.000 2.565 112 S HA 0.622 5.092 4.470 0.000 0.000 0.269 112 S C -1.323 173.279 174.600 0.005 0.000 1.153 112 S CA -0.852 57.357 58.200 0.014 0.000 0.835 112 S CB 1.835 65.058 63.200 0.038 0.000 1.122 112 S HN 0.110 nan 8.310 nan 0.000 0.462 113 V N 0.829 120.753 119.914 0.016 0.000 3.087 113 V HA 0.935 5.055 4.120 0.000 0.000 0.306 113 V C -1.944 174.164 176.094 0.023 0.000 1.187 113 V CA -0.789 61.511 62.300 -0.000 0.000 0.999 113 V CB 2.031 33.822 31.823 -0.053 0.000 1.049 113 V HN 1.006 nan 8.190 nan 0.000 0.431 114 D N 1.867 122.283 120.400 0.025 0.000 2.609 114 D HA 0.553 5.193 4.640 0.000 0.000 0.239 114 D C -1.191 175.133 176.300 0.040 0.000 1.229 114 D CA -0.493 53.533 54.000 0.043 0.000 0.808 114 D CB 2.615 43.452 40.800 0.063 0.000 1.448 114 D HN 0.660 nan 8.370 nan 0.000 0.433 115 I N 0.514 121.112 120.570 0.047 0.000 2.493 115 I HA 0.168 4.339 4.170 0.000 0.000 0.298 115 I C 0.553 176.704 176.117 0.056 0.000 0.998 115 I CA -0.867 60.463 61.300 0.050 0.000 1.137 115 I CB 1.768 39.799 38.000 0.052 0.000 1.310 115 I HN 0.350 nan 8.210 nan 0.000 0.445 116 D N 4.158 124.593 120.400 0.059 0.000 2.400 116 D HA -0.082 4.558 4.640 0.000 0.000 0.238 116 D C 0.900 177.229 176.300 0.047 0.000 1.157 116 D CA 0.177 54.208 54.000 0.052 0.000 0.889 116 D CB 1.152 41.987 40.800 0.058 0.000 1.199 116 D HN 0.428 nan 8.370 nan 0.000 0.436 117 K N 2.280 122.704 120.400 0.040 0.000 2.063 117 K HA -0.176 4.144 4.320 0.000 0.000 0.208 117 K C 1.519 178.142 176.600 0.038 0.000 1.048 117 K CA 1.663 57.973 56.287 0.038 0.000 0.928 117 K CB -0.016 32.502 32.500 0.030 0.000 0.713 117 K HN 0.178 nan 8.250 nan 0.000 0.442 118 K N -0.385 120.037 120.400 0.037 0.000 2.365 118 K HA 0.186 4.506 4.320 0.000 0.000 0.199 118 K C 0.744 177.368 176.600 0.041 0.000 1.045 118 K CA 0.879 57.188 56.287 0.036 0.000 0.962 118 K CB -0.028 32.493 32.500 0.035 0.000 0.759 118 K HN 0.321 nan 8.250 nan 0.000 0.469 119 A N -0.384 122.464 122.820 0.046 0.000 3.021 119 A HA -0.283 4.037 4.320 0.000 0.000 0.257 119 A C 1.671 179.286 177.584 0.052 0.000 1.277 119 A CA 1.264 53.331 52.037 0.049 0.000 1.012 119 A CB -2.562 16.465 19.000 0.044 0.000 1.147 119 A HN 0.274 nan 8.150 nan 0.000 0.861 120 S N -1.503 114.231 115.700 0.057 0.000 2.395 120 S HA 0.312 4.782 4.470 0.000 0.000 0.225 120 S C 0.891 175.549 174.600 0.097 0.000 1.027 120 S CA 1.385 59.625 58.200 0.067 0.000 0.965 120 S CB -0.258 62.978 63.200 0.061 0.000 0.812 120 S HN 0.657 nan 8.310 nan 0.000 0.482 121 M N 0.922 120.585 119.600 0.104 0.000 2.602 121 M HA 0.542 5.023 4.480 0.000 0.000 0.312 121 M C -1.370 175.016 176.300 0.144 0.000 1.181 121 M CA -0.475 54.911 55.300 0.145 0.000 0.910 121 M CB 2.376 35.065 32.600 0.149 0.000 1.723 121 M HN 0.034 nan 8.290 nan 0.000 0.459 122 I N 3.160 123.852 120.570 0.203 0.000 2.509 122 I HA 0.578 4.748 4.170 0.000 0.000 0.293 122 I C -0.813 175.468 176.117 0.273 0.000 1.020 122 I CA -0.891 60.502 61.300 0.155 0.000 1.088 122 I CB 2.043 40.050 38.000 0.011 0.000 1.267 122 I HN 0.654 nan 8.210 nan 0.000 0.430 123 I N 2.295 122.979 120.570 0.192 0.000 2.785 123 I HA 0.850 5.020 4.170 0.000 0.000 0.302 123 I C -0.500 175.741 176.117 0.207 0.000 1.069 123 I CA -0.378 61.070 61.300 0.246 0.000 1.045 123 I CB 2.337 40.430 38.000 0.155 0.000 1.236 123 I HN 0.599 nan 8.210 nan 0.000 0.429 124 S N 2.239 118.120 115.700 0.301 0.000 2.579 124 S HA 0.908 5.378 4.470 0.000 0.000 0.272 124 S C -0.519 174.212 174.600 0.218 0.000 1.141 124 S CA -0.612 57.734 58.200 0.243 0.000 0.843 124 S CB 1.504 64.895 63.200 0.319 0.000 1.122 124 S HN 1.193 nan 8.310 nan 0.000 0.468 125 G N -0.232 108.596 108.800 0.046 0.000 2.482 125 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 125 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 125 G C -1.010 173.760 174.900 -0.216 0.000 1.241 125 G CA -0.664 44.429 45.100 -0.011 0.000 0.967 125 G HN 0.919 nan 8.290 nan 0.000 0.482 126 S N -0.178 115.392 115.700 -0.217 0.000 2.661 126 S HA 0.426 4.896 4.470 0.000 0.000 0.285 126 S C 1.081 175.498 174.600 -0.305 0.000 1.138 126 S CA -0.747 57.226 58.200 -0.377 0.000 0.855 126 S CB 1.639 64.546 63.200 -0.489 0.000 1.136 126 S HN 0.543 nan 8.310 nan 0.000 0.484 127 R N 0.519 120.688 120.500 -0.551 0.000 2.189 127 R HA -0.036 4.304 4.340 0.000 0.000 0.223 127 R C 0.888 176.915 176.300 -0.454 0.000 1.092 127 R CA 1.487 56.992 56.100 -0.993 0.000 0.989 127 R CB -0.344 28.955 30.300 -1.668 0.000 0.876 127 R HN 0.733 nan 8.270 nan 0.000 0.457 128 D N 0.665 120.939 120.400 -0.211 0.000 2.392 128 D HA -0.145 4.496 4.640 0.000 0.000 0.228 128 D C 0.035 176.373 176.300 0.063 0.000 1.003 128 D CA 0.473 54.459 54.000 -0.024 0.000 0.917 128 D CB -0.128 40.702 40.800 0.049 0.000 0.890 128 D HN 0.068 nan 8.370 nan 0.000 0.532 129 K N -1.273 119.172 120.400 0.075 0.000 3.339 129 K HA -0.141 4.179 4.320 0.000 0.000 0.299 129 K C -0.177 176.506 176.600 0.139 0.000 1.270 129 K CA 1.124 57.497 56.287 0.143 0.000 0.875 129 K CB -2.585 30.020 32.500 0.175 0.000 1.298 129 K HN 0.590 nan 8.250 nan 0.000 0.485 130 T N -2.378 112.251 114.554 0.126 0.000 2.916 130 T HA 0.773 5.123 4.350 0.000 0.000 0.292 130 T C -0.260 174.528 174.700 0.147 0.000 1.064 130 T CA -1.152 61.019 62.100 0.117 0.000 1.011 130 T CB 2.155 71.065 68.868 0.069 0.000 1.152 130 T HN 0.045 nan 8.240 nan 0.000 0.510 131 I N 1.466 122.072 120.570 0.061 0.000 2.433 131 I HA 0.495 4.665 4.170 0.000 0.000 0.292 131 I C -0.083 176.027 176.117 -0.013 0.000 1.001 131 I CA -0.785 60.543 61.300 0.046 0.000 1.119 131 I CB 1.736 39.669 38.000 -0.111 0.000 1.289 131 I HN 0.730 nan 8.210 nan 0.000 0.438 132 K N 4.044 124.482 120.400 0.064 0.000 2.318 132 K HA 0.651 4.971 4.320 0.000 0.000 0.249 132 K C -1.073 175.456 176.600 -0.119 0.000 0.942 132 K CA -0.735 55.440 56.287 -0.188 0.000 0.808 132 K CB 3.337 35.542 32.500 -0.491 0.000 1.189 132 K HN 0.319 nan 8.250 nan 0.000 0.428 133 V N 3.169 122.919 119.914 -0.272 0.000 2.513 133 V HA 0.600 4.721 4.120 0.000 0.000 0.299 133 V C -1.771 174.204 176.094 -0.197 0.000 1.035 133 V CA -0.421 61.861 62.300 -0.029 0.000 0.889 133 V CB 0.580 32.510 31.823 0.178 0.000 0.988 133 V HN 0.701 nan 8.190 nan 0.000 0.440 134 W N 2.879 124.241 121.300 0.104 0.000 3.031 134 W HA 0.672 5.332 4.660 0.000 0.000 0.337 134 W C 0.256 176.873 176.519 0.163 0.000 1.187 134 W CA -0.482 56.954 57.345 0.153 0.000 1.166 134 W CB 1.717 31.355 29.460 0.296 0.000 1.437 134 W HN 0.580 nan 8.180 nan 0.000 0.551 135 T N 0.286 115.089 114.554 0.415 0.000 2.888 135 T HA 0.193 4.543 4.350 0.000 0.000 0.283 135 T C 0.712 175.611 174.700 0.332 0.000 1.013 135 T CA -0.294 61.973 62.100 0.278 0.000 0.938 135 T CB 0.655 69.625 68.868 0.170 0.000 1.298 135 T HN 0.387 nan 8.240 nan 0.000 0.580 136 I N 0.771 121.468 120.570 0.211 0.000 2.394 136 I HA 0.077 4.247 4.170 0.000 0.000 0.251 136 I C 2.203 178.390 176.117 0.116 0.000 1.136 136 I CA 1.673 63.086 61.300 0.188 0.000 1.425 136 I CB -0.337 37.725 38.000 0.103 0.000 1.079 136 I HN 0.595 nan 8.210 nan 0.000 0.425 137 K N 0.447 120.886 120.400 0.066 0.000 2.280 137 K HA 0.062 4.382 4.320 0.000 0.000 0.202 137 K C 1.331 177.835 176.600 -0.159 0.000 1.047 137 K CA 0.876 57.149 56.287 -0.023 0.000 0.942 137 K CB -0.290 32.213 32.500 0.006 0.000 0.739 137 K HN 0.555 nan 8.250 nan 0.000 0.457 138 G N 0.723 109.418 108.800 -0.175 0.000 2.144 138 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 138 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 138 G C -0.360 174.640 174.900 0.167 0.000 0.988 138 G CA -0.382 44.467 45.100 -0.419 0.000 0.659 138 G HN 0.108 nan 8.290 nan 0.000 0.522 139 Q N -0.276 119.669 119.800 0.242 0.000 2.230 139 Q HA 0.504 4.844 4.340 0.000 0.000 0.253 139 Q C 0.254 176.361 176.000 0.178 0.000 0.919 139 Q CA -0.553 55.363 55.803 0.187 0.000 0.908 139 Q CB 1.910 30.683 28.738 0.058 0.000 1.245 139 Q HN 0.447 nan 8.270 nan 0.000 0.437 140 C N 4.391 123.591 119.300 -0.166 0.000 2.349 140 C HA 0.226 4.687 4.460 0.000 0.000 0.348 140 C C 1.523 176.294 174.990 -0.364 0.000 1.223 140 C CA -0.468 58.173 59.018 -0.627 0.000 1.746 140 C CB -1.394 25.781 27.740 -0.941 0.000 2.360 140 C HN 0.775 nan 8.230 nan 0.000 0.533 141 L N 5.138 126.189 121.223 -0.287 0.000 2.072 141 L HA 0.244 4.585 4.340 0.000 0.000 0.205 141 L C 1.379 178.044 176.870 -0.342 0.000 1.079 141 L CA 1.912 56.617 54.840 -0.224 0.000 0.752 141 L CB -0.888 41.096 42.059 -0.126 0.000 0.906 141 L HN 0.865 nan 8.230 nan 0.000 0.436 142 A N -2.442 120.113 122.820 -0.441 0.000 2.605 142 A HA 0.718 5.038 4.320 0.000 0.000 0.294 142 A C -0.819 176.503 177.584 -0.437 0.000 1.062 142 A CA -0.475 51.265 52.037 -0.495 0.000 0.682 142 A CB 0.948 19.448 19.000 -0.834 0.000 1.278 142 A HN -0.092 nan 8.150 nan 0.000 0.410 143 T N 1.417 115.762 114.554 -0.349 0.000 2.886 143 T HA 0.611 4.962 4.350 0.000 0.000 0.292 143 T C -0.868 173.707 174.700 -0.209 0.000 1.012 143 T CA -0.284 61.650 62.100 -0.277 0.000 0.982 143 T CB 0.968 69.686 68.868 -0.251 0.000 1.018 143 T HN 0.457 nan 8.240 nan 0.000 0.451 144 L N 2.646 123.757 121.223 -0.188 0.000 2.334 144 L HA 0.613 4.953 4.340 0.000 0.000 0.270 144 L C 0.709 177.524 176.870 -0.093 0.000 1.018 144 L CA -0.466 54.261 54.840 -0.188 0.000 0.811 144 L CB 0.692 42.493 42.059 -0.430 0.000 1.271 144 L HN 0.562 nan 8.230 nan 0.000 0.443 145 L N -0.066 121.146 121.223 -0.020 0.000 3.013 145 L HA 0.559 4.899 4.340 0.000 0.000 0.181 145 L C 1.677 178.631 176.870 0.141 0.000 1.369 145 L CA 0.478 55.354 54.840 0.060 0.000 1.743 145 L CB -0.886 41.212 42.059 0.065 0.000 1.790 145 L HN 0.828 nan 8.230 nan 0.000 0.899 146 G N -0.298 108.629 108.800 0.211 0.000 5.206 146 G HA2 -0.263 3.697 3.960 0.000 0.000 0.328 146 G HA3 -0.263 3.697 3.960 0.000 0.000 0.328 146 G C 0.330 175.303 174.900 0.122 0.000 1.382 146 G CA 0.182 45.454 45.100 0.286 0.000 0.994 146 G HN 0.481 nan 8.290 nan 0.000 0.800 147 H N 2.351 121.562 119.070 0.234 0.000 2.707 147 H HA 0.249 4.805 4.556 0.000 0.000 0.359 147 H C 1.403 176.805 175.328 0.123 0.000 1.113 147 H CA 0.365 56.516 56.048 0.171 0.000 1.422 147 H CB 0.848 30.712 29.762 0.171 0.000 1.443 147 H HN 0.404 nan 8.280 nan 0.000 0.591 148 N N 0.954 119.794 118.700 0.233 0.000 2.333 148 N HA -0.095 4.645 4.740 0.000 0.000 0.178 148 N C 0.473 176.068 175.510 0.141 0.000 1.018 148 N CA 0.855 53.993 53.050 0.146 0.000 0.882 148 N CB 0.517 39.062 38.487 0.097 0.000 0.984 148 N HN 0.632 nan 8.380 nan 0.000 0.434 149 D N -1.484 119.015 120.400 0.164 0.000 2.808 149 D HA 0.165 4.805 4.640 0.000 0.000 0.249 149 D C -0.624 175.801 176.300 0.208 0.000 1.151 149 D CA -0.602 53.469 54.000 0.117 0.000 1.089 149 D CB 0.755 41.552 40.800 -0.004 0.000 1.295 149 D HN -0.232 nan 8.370 nan 0.000 0.631 150 W N 0.783 122.053 121.300 -0.049 0.000 2.210 150 W HA 0.265 4.925 4.660 0.000 0.000 0.330 150 W C -0.066 176.355 176.519 -0.164 0.000 1.334 150 W CA -0.608 56.682 57.345 -0.092 0.000 1.227 150 W CB -0.128 29.271 29.460 -0.102 0.000 1.178 150 W HN -0.126 nan 8.180 nan 0.000 0.560 151 V N 3.978 123.902 119.914 0.016 0.000 2.348 151 V HA 0.052 4.172 4.120 0.000 0.000 0.270 151 V C 1.057 177.116 176.094 -0.057 0.000 1.037 151 V CA -0.152 62.051 62.300 -0.161 0.000 0.872 151 V CB 0.692 32.423 31.823 -0.153 0.000 1.002 151 V HN 0.692 nan 8.190 nan 0.000 0.464 152 S N 3.265 118.950 115.700 -0.025 0.000 2.478 152 S HA 0.130 4.600 4.470 0.000 0.000 0.222 152 S C 0.491 175.108 174.600 0.029 0.000 1.008 152 S CA 0.121 58.337 58.200 0.027 0.000 0.928 152 S CB 0.201 63.434 63.200 0.056 0.000 0.781 152 S HN 0.716 nan 8.310 nan 0.000 0.518 153 Q N 0.058 119.872 119.800 0.023 0.000 2.426 153 Q HA 0.567 4.908 4.340 0.000 0.000 0.278 153 Q C -1.960 174.085 176.000 0.075 0.000 1.007 153 Q CA -0.593 55.242 55.803 0.054 0.000 0.850 153 Q CB 2.333 31.112 28.738 0.068 0.000 1.427 153 Q HN 0.481 nan 8.270 nan 0.000 0.391 154 V N 0.568 120.533 119.914 0.084 0.000 2.777 154 V HA 0.907 5.027 4.120 0.000 0.000 0.306 154 V C -1.259 174.894 176.094 0.098 0.000 1.112 154 V CA -0.765 61.597 62.300 0.105 0.000 0.917 154 V CB 2.037 33.919 31.823 0.098 0.000 1.018 154 V HN 0.760 nan 8.190 nan 0.000 0.426 155 R N 2.283 122.847 120.500 0.106 0.000 2.698 155 R HA 0.730 5.070 4.340 0.000 0.000 0.275 155 R C -0.811 175.544 176.300 0.091 0.000 1.001 155 R CA -0.498 55.659 56.100 0.096 0.000 0.896 155 R CB 2.369 32.730 30.300 0.103 0.000 1.218 155 R HN 1.148 nan 8.270 nan 0.000 0.462 156 V N -0.588 119.371 119.914 0.077 0.000 2.686 156 V HA 0.488 4.608 4.120 0.000 0.000 0.295 156 V C 0.424 176.551 176.094 0.055 0.000 1.057 156 V CA -0.822 61.516 62.300 0.063 0.000 1.012 156 V CB 1.603 33.457 31.823 0.052 0.000 1.006 156 V HN 0.432 nan 8.190 nan 0.000 0.477 157 V N 5.621 125.561 119.914 0.044 0.000 2.607 157 V HA 0.406 4.526 4.120 0.000 0.000 0.289 157 V C -1.330 174.776 176.094 0.020 0.000 1.053 157 V CA -1.545 60.772 62.300 0.029 0.000 0.996 157 V CB 1.720 33.556 31.823 0.022 0.000 0.995 157 V HN 0.938 nan 8.190 nan 0.000 0.476 158 P HA -0.044 nan 4.420 nan 0.000 0.226 158 P C 0.173 177.475 177.300 0.004 0.000 1.153 158 P CA 0.555 63.660 63.100 0.008 0.000 0.777 158 P CB -0.095 31.605 31.700 -0.001 0.000 0.794 159 N N 0.626 119.327 118.700 0.001 0.000 2.438 159 N HA -0.058 4.682 4.740 0.000 0.000 0.267 159 N C 0.906 176.419 175.510 0.006 0.000 1.222 159 N CA 0.582 53.633 53.050 0.001 0.000 0.930 159 N CB 0.146 38.634 38.487 0.002 0.000 1.083 159 N HN 0.102 nan 8.380 nan 0.000 0.476 160 E N 2.548 122.752 120.200 0.005 0.000 2.152 160 E HA -0.121 4.229 4.350 0.000 0.000 0.192 160 E C 1.108 177.712 176.600 0.005 0.000 0.983 160 E CA 0.706 57.109 56.400 0.007 0.000 0.818 160 E CB 0.245 29.950 29.700 0.008 0.000 0.758 160 E HN 0.525 nan 8.360 nan 0.000 0.467 161 K N 0.913 121.316 120.400 0.005 0.000 2.002 161 K HA -0.071 4.249 4.320 0.000 0.000 0.209 161 K C 1.176 177.779 176.600 0.005 0.000 1.048 161 K CA 0.976 57.266 56.287 0.005 0.000 0.930 161 K CB -0.368 32.135 32.500 0.005 0.000 0.714 161 K HN 0.007 nan 8.250 nan 0.000 0.438 162 A N 4.027 126.851 122.820 0.006 0.000 3.016 162 A HA 0.089 4.409 4.320 0.000 0.000 0.303 162 A C -0.785 176.801 177.584 0.004 0.000 1.507 162 A CA -0.757 51.284 52.037 0.007 0.000 1.196 162 A CB -0.643 18.363 19.000 0.011 0.000 1.169 162 A HN 0.242 nan 8.150 nan 0.000 0.544 163 D N 1.218 121.616 120.400 -0.002 0.000 2.363 163 D HA 0.114 4.754 4.640 0.000 0.000 0.263 163 D C -1.076 175.209 176.300 -0.025 0.000 1.258 163 D CA -0.072 53.922 54.000 -0.010 0.000 0.907 163 D CB 0.727 41.520 40.800 -0.011 0.000 1.107 163 D HN 0.159 nan 8.370 nan 0.000 0.495 164 D N 2.969 123.355 120.400 -0.023 0.000 2.396 164 D HA 0.117 4.757 4.640 0.000 0.000 0.225 164 D C 0.974 177.206 176.300 -0.113 0.000 1.121 164 D CA -0.157 53.811 54.000 -0.054 0.000 0.853 164 D CB 0.945 41.741 40.800 -0.007 0.000 1.043 164 D HN 0.429 nan 8.370 nan 0.000 0.500 165 D N 1.244 121.565 120.400 -0.131 0.000 4.450 165 D HA -0.344 4.296 4.640 0.000 0.000 0.209 165 D C 1.545 177.814 176.300 -0.053 0.000 0.603 165 D CA 2.143 56.072 54.000 -0.119 0.000 1.127 165 D CB -0.929 39.739 40.800 -0.219 0.000 0.621 165 D HN 0.324 nan 8.370 nan 0.000 0.431 166 S N -0.149 115.524 115.700 -0.045 0.000 2.363 166 S HA 0.020 4.490 4.470 0.000 0.000 0.218 166 S C 1.081 175.677 174.600 -0.006 0.000 1.035 166 S CA 3.022 61.218 58.200 -0.005 0.000 1.043 166 S CB -0.359 62.847 63.200 0.010 0.000 0.986 166 S HN 1.172 nan 8.310 nan 0.000 0.423 167 V N -1.822 118.086 119.914 -0.010 0.000 3.236 167 V HA 0.532 4.652 4.120 0.000 0.000 0.287 167 V C -0.162 175.936 176.094 0.007 0.000 1.491 167 V CA -0.735 61.566 62.300 0.001 0.000 1.037 167 V CB 0.602 32.434 31.823 0.015 0.000 1.160 167 V HN 0.530 nan 8.190 nan 0.000 0.453 168 T N 1.062 115.630 114.554 0.023 0.000 2.939 168 T HA 0.379 4.729 4.350 0.000 0.000 0.312 168 T C -0.151 174.598 174.700 0.082 0.000 1.064 168 T CA 0.992 63.126 62.100 0.056 0.000 1.136 168 T CB -0.042 68.863 68.868 0.061 0.000 1.035 168 T HN 2.029 nan 8.240 nan 0.000 0.538 169 I N -0.142 120.518 120.570 0.150 0.000 2.646 169 I HA 0.813 4.983 4.170 0.000 0.000 0.299 169 I C -1.192 175.090 176.117 0.275 0.000 1.036 169 I CA -1.661 59.740 61.300 0.168 0.000 1.074 169 I CB 1.461 39.539 38.000 0.130 0.000 1.258 169 I HN 0.548 nan 8.210 nan 0.000 0.430 170 I N 3.767 124.461 120.570 0.207 0.000 2.648 170 I HA 0.767 4.937 4.170 0.000 0.000 0.304 170 I C -0.145 176.120 176.117 0.246 0.000 1.009 170 I CA -0.151 61.269 61.300 0.200 0.000 1.114 170 I CB 2.172 40.204 38.000 0.053 0.000 1.293 170 I HN 0.824 nan 8.210 nan 0.000 0.449 171 S N 2.739 118.629 115.700 0.317 0.000 2.547 171 S HA 0.937 5.407 4.470 0.000 0.000 0.281 171 S C -0.702 174.063 174.600 0.275 0.000 1.118 171 S CA -0.851 57.547 58.200 0.330 0.000 0.947 171 S CB 1.635 65.164 63.200 0.549 0.000 1.053 171 S HN 0.855 nan 8.310 nan 0.000 0.482 172 A N 1.701 124.596 122.820 0.124 0.000 2.279 172 A HA 0.979 5.299 4.320 0.000 0.000 0.303 172 A C 0.512 178.061 177.584 -0.058 0.000 1.108 172 A CA -0.295 51.780 52.037 0.063 0.000 0.830 172 A CB 0.618 19.636 19.000 0.029 0.000 1.106 172 A HN 1.755 nan 8.150 nan 0.000 0.493 173 G N -0.376 108.405 108.800 -0.033 0.000 2.698 173 G HA2 0.419 4.379 3.960 0.000 0.000 0.293 173 G HA3 0.419 4.379 3.960 0.000 0.000 0.293 173 G C -0.335 174.566 174.900 0.001 0.000 1.437 173 G CA -0.584 44.447 45.100 -0.115 0.000 0.852 173 G HN 0.445 nan 8.290 nan 0.000 0.499 174 N N 0.422 119.124 118.700 0.002 0.000 2.453 174 N HA -0.057 4.683 4.740 0.000 0.000 0.183 174 N C 1.603 177.105 175.510 -0.013 0.000 1.041 174 N CA 1.274 54.302 53.050 -0.036 0.000 0.900 174 N CB 0.114 38.515 38.487 -0.144 0.000 0.961 174 N HN 0.721 nan 8.380 nan 0.000 0.443 175 D N 1.191 121.622 120.400 0.052 0.000 2.392 175 D HA -0.172 4.468 4.640 0.000 0.000 0.228 175 D C 0.559 176.915 176.300 0.092 0.000 1.003 175 D CA 0.461 54.513 54.000 0.086 0.000 0.917 175 D CB -0.411 40.489 40.800 0.167 0.000 0.890 175 D HN 0.510 nan 8.370 nan 0.000 0.532 176 K N -2.566 117.886 120.400 0.088 0.000 3.341 176 K HA -0.288 4.032 4.320 0.000 0.000 0.305 176 K C -0.343 176.351 176.600 0.158 0.000 1.270 176 K CA 1.084 57.436 56.287 0.109 0.000 0.897 176 K CB -2.430 30.132 32.500 0.104 0.000 1.264 176 K HN 0.429 nan 8.250 nan 0.000 0.468 177 M N 0.896 120.596 119.600 0.168 0.000 2.762 177 M HA 0.573 5.053 4.480 0.000 0.000 0.306 177 M C -1.137 175.281 176.300 0.196 0.000 1.223 177 M CA -1.018 54.381 55.300 0.165 0.000 0.896 177 M CB 2.333 35.011 32.600 0.129 0.000 1.684 177 M HN 0.071 nan 8.290 nan 0.000 0.491 178 V N 1.908 121.904 119.914 0.136 0.000 2.789 178 V HA 0.574 4.694 4.120 0.000 0.000 0.311 178 V C -1.092 175.088 176.094 0.142 0.000 1.073 178 V CA -0.832 61.539 62.300 0.118 0.000 0.921 178 V CB 2.230 33.983 31.823 -0.117 0.000 1.009 178 V HN 0.798 nan 8.190 nan 0.000 0.426 179 K N 2.077 122.568 120.400 0.150 0.000 2.422 179 K HA 0.868 5.188 4.320 0.000 0.000 0.251 179 K C -0.846 175.701 176.600 -0.089 0.000 0.933 179 K CA -0.533 55.712 56.287 -0.069 0.000 0.798 179 K CB 2.622 34.937 32.500 -0.309 0.000 1.238 179 K HN 0.837 nan 8.250 nan 0.000 0.428 180 A N 2.094 124.767 122.820 -0.246 0.000 2.337 180 A HA 0.761 5.081 4.320 0.000 0.000 0.329 180 A C -1.758 175.618 177.584 -0.347 0.000 1.146 180 A CA -0.543 51.438 52.037 -0.092 0.000 0.800 180 A CB 0.392 19.460 19.000 0.113 0.000 1.220 180 A HN 0.675 nan 8.150 nan 0.000 0.472 181 W N 0.520 121.837 121.300 0.029 0.000 3.032 181 W HA 0.467 5.127 4.660 0.000 0.000 0.335 181 W C -0.177 176.317 176.519 -0.042 0.000 1.154 181 W CA -0.561 56.782 57.345 -0.003 0.000 1.204 181 W CB 1.527 30.988 29.460 0.001 0.000 1.416 181 W HN 0.652 nan 8.180 nan 0.000 0.521 182 N N 2.302 121.112 118.700 0.183 0.000 2.420 182 N HA 0.142 4.882 4.740 0.000 0.000 0.249 182 N C 0.389 175.856 175.510 -0.072 0.000 1.033 182 N CA -0.097 52.981 53.050 0.048 0.000 0.944 182 N CB 0.893 39.403 38.487 0.038 0.000 1.113 182 N HN 0.428 nan 8.380 nan 0.000 0.502 183 L N 2.443 123.536 121.223 -0.217 0.000 2.395 183 L HA -0.010 4.330 4.340 0.000 0.000 0.218 183 L C 1.769 178.257 176.870 -0.637 0.000 1.130 183 L CA 0.505 54.979 54.840 -0.609 0.000 0.826 183 L CB -1.259 40.474 42.059 -0.542 0.000 0.941 183 L HN 0.577 nan 8.230 nan 0.000 0.451 184 N N 0.974 119.532 118.700 -0.237 0.000 2.028 184 N HA -0.208 4.532 4.740 0.000 0.000 0.194 184 N C 1.797 177.314 175.510 0.012 0.000 1.050 184 N CA 1.684 54.678 53.050 -0.093 0.000 0.848 184 N CB 0.048 38.525 38.487 -0.016 0.000 1.038 184 N HN 0.376 nan 8.380 nan 0.000 0.423 185 Q N -1.373 118.462 119.800 0.058 0.000 2.245 185 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 185 Q C -0.083 176.147 176.000 0.384 0.000 0.955 185 Q CA 0.312 56.229 55.803 0.190 0.000 0.870 185 Q CB 0.267 29.080 28.738 0.126 0.000 0.945 185 Q HN 0.402 nan 8.270 nan 0.000 0.461 186 F N -0.185 119.815 119.950 0.082 0.000 2.988 186 F HA -0.241 4.286 4.527 0.000 0.000 0.287 186 F C 0.173 176.093 175.800 0.201 0.000 0.781 186 F CA 0.384 58.441 58.000 0.094 0.000 1.221 186 F CB -1.342 37.660 39.000 0.002 0.000 1.392 186 F HN 0.094 nan 8.300 nan 0.000 0.425 187 Q N 0.705 120.692 119.800 0.313 0.000 2.306 187 Q HA 0.467 4.807 4.340 0.000 0.000 0.241 187 Q C 0.520 176.715 176.000 0.325 0.000 0.948 187 Q CA -0.592 55.383 55.803 0.286 0.000 0.886 187 Q CB 1.799 30.623 28.738 0.145 0.000 1.227 187 Q HN 0.498 nan 8.270 nan 0.000 0.457 188 I N 1.787 122.460 120.570 0.173 0.000 2.379 188 I HA -0.048 4.122 4.170 0.000 0.000 0.290 188 I C 1.489 177.429 176.117 -0.295 0.000 1.063 188 I CA 0.292 61.388 61.300 -0.339 0.000 1.351 188 I CB 0.438 38.035 38.000 -0.672 0.000 1.410 188 I HN 0.745 nan 8.210 nan 0.000 0.505 189 E N 6.664 126.671 120.200 -0.320 0.000 2.015 189 E HA 0.020 4.370 4.350 0.000 0.000 0.191 189 E C 0.189 176.614 176.600 -0.291 0.000 0.991 189 E CA 1.024 57.293 56.400 -0.218 0.000 0.802 189 E CB 0.228 29.841 29.700 -0.145 0.000 0.759 189 E HN 0.763 nan 8.360 nan 0.000 0.447 190 A N 0.851 123.426 122.820 -0.409 0.000 2.601 190 A HA 0.307 4.627 4.320 0.000 0.000 0.291 190 A C -1.947 175.310 177.584 -0.544 0.000 1.075 190 A CA -0.487 51.269 52.037 -0.469 0.000 0.671 190 A CB 1.199 19.861 19.000 -0.564 0.000 1.277 190 A HN 0.335 nan 8.150 nan 0.000 0.417 191 D N 0.336 120.419 120.400 -0.529 0.000 2.278 191 D HA 0.591 5.231 4.640 0.000 0.000 0.245 191 D C -1.410 174.569 176.300 -0.535 0.000 1.052 191 D CA -0.136 53.622 54.000 -0.403 0.000 0.834 191 D CB 1.162 41.804 40.800 -0.264 0.000 1.194 191 D HN 0.184 nan 8.370 nan 0.000 0.481 192 F N 2.259 121.976 119.950 -0.387 0.000 2.388 192 F HA 0.279 4.806 4.527 0.000 0.000 0.358 192 F C 0.564 176.142 175.800 -0.369 0.000 1.122 192 F CA -1.062 56.570 58.000 -0.613 0.000 1.056 192 F CB 1.261 39.499 39.000 -1.271 0.000 1.155 192 F HN 0.242 nan 8.300 nan 0.000 0.461 193 I N -0.144 120.408 120.570 -0.029 0.000 2.863 193 I HA 0.936 5.106 4.170 0.000 0.000 0.311 193 I C 0.546 176.849 176.117 0.309 0.000 1.026 193 I CA -1.253 60.118 61.300 0.119 0.000 1.077 193 I CB 1.250 39.292 38.000 0.070 0.000 1.262 193 I HN 0.675 nan 8.210 nan 0.000 0.461 194 G N 2.074 111.017 108.800 0.238 0.000 2.902 194 G HA2 -0.078 3.882 3.960 0.000 0.000 0.215 194 G HA3 -0.078 3.882 3.960 0.000 0.000 0.215 194 G C -0.070 174.786 174.900 -0.073 0.000 0.976 194 G CA -0.469 44.724 45.100 0.156 0.000 0.794 194 G HN 0.843 nan 8.290 nan 0.000 0.557 195 H N 0.657 119.841 119.070 0.190 0.000 2.472 195 H HA 0.294 4.850 4.556 0.000 0.000 0.338 195 H C 1.283 176.660 175.328 0.081 0.000 1.133 195 H CA 0.245 56.368 56.048 0.125 0.000 1.216 195 H CB 1.745 31.584 29.762 0.127 0.000 1.497 195 H HN 0.357 nan 8.280 nan 0.000 0.500 196 N N 0.529 119.328 118.700 0.165 0.000 2.354 196 N HA -0.072 4.668 4.740 0.000 0.000 0.179 196 N C 0.028 175.591 175.510 0.089 0.000 1.021 196 N CA 0.408 53.517 53.050 0.099 0.000 0.887 196 N CB 0.435 38.961 38.487 0.065 0.000 0.974 196 N HN 0.117 nan 8.380 nan 0.000 0.437 197 S N -1.023 114.740 115.700 0.105 0.000 2.837 197 S HA 0.312 4.782 4.470 0.000 0.000 0.314 197 S C -0.694 173.926 174.600 0.033 0.000 1.098 197 S CA -1.003 57.226 58.200 0.048 0.000 0.903 197 S CB 0.582 63.795 63.200 0.022 0.000 1.310 197 S HN 0.246 nan 8.310 nan 0.000 0.581 198 N N 0.988 119.678 118.700 -0.016 0.000 2.441 198 N HA 0.170 4.910 4.740 0.000 0.000 0.251 198 N C -0.921 174.549 175.510 -0.067 0.000 1.242 198 N CA 0.006 53.034 53.050 -0.037 0.000 0.898 198 N CB 0.343 38.794 38.487 -0.061 0.000 1.100 198 N HN 0.297 nan 8.380 nan 0.000 0.443 199 I N 2.910 123.443 120.570 -0.061 0.000 2.359 199 I HA 0.081 4.251 4.170 0.000 0.000 0.284 199 I C 0.354 176.430 176.117 -0.067 0.000 1.018 199 I CA -0.198 61.032 61.300 -0.116 0.000 1.173 199 I CB 0.657 38.595 38.000 -0.105 0.000 1.326 199 I HN 0.699 nan 8.210 nan 0.000 0.462 200 N N 4.452 123.099 118.700 -0.090 0.000 2.376 200 N HA -0.045 4.695 4.740 0.000 0.000 0.177 200 N C 0.275 175.783 175.510 -0.003 0.000 1.024 200 N CA 0.581 53.603 53.050 -0.047 0.000 0.893 200 N CB 0.675 39.089 38.487 -0.122 0.000 0.980 200 N HN 0.636 nan 8.380 nan 0.000 0.439 201 T N -0.122 114.422 114.554 -0.017 0.000 2.894 201 T HA 0.596 4.946 4.350 0.000 0.000 0.309 201 T C -1.791 172.931 174.700 0.037 0.000 1.208 201 T CA -0.631 61.487 62.100 0.030 0.000 1.016 201 T CB 1.134 70.030 68.868 0.046 0.000 1.192 201 T HN -0.065 nan 8.240 nan 0.000 0.491 202 L N 2.384 123.649 121.223 0.071 0.000 2.455 202 L HA 0.676 5.016 4.340 0.000 0.000 0.264 202 L C -0.397 176.550 176.870 0.127 0.000 0.968 202 L CA -0.941 53.953 54.840 0.091 0.000 0.827 202 L CB 2.527 44.633 42.059 0.078 0.000 1.317 202 L HN 0.670 nan 8.230 nan 0.000 0.407 203 T N 1.344 116.006 114.554 0.179 0.000 2.907 203 T HA 0.847 5.197 4.350 0.000 0.000 0.292 203 T C -1.190 173.730 174.700 0.367 0.000 1.043 203 T CA -0.322 61.937 62.100 0.264 0.000 1.003 203 T CB 1.815 70.850 68.868 0.279 0.000 1.084 203 T HN 0.706 nan 8.240 nan 0.000 0.483 204 A N 2.620 125.623 122.820 0.304 0.000 2.355 204 A HA 0.729 5.049 4.320 0.000 0.000 0.317 204 A C 0.369 177.910 177.584 -0.072 0.000 1.094 204 A CA -0.630 51.486 52.037 0.131 0.000 0.764 204 A CB 1.049 20.081 19.000 0.055 0.000 1.230 204 A HN 1.168 nan 8.150 nan 0.000 0.448 205 S N 2.772 118.122 115.700 -0.583 0.000 2.576 205 S HA 0.240 4.710 4.470 0.000 0.000 0.272 205 S C -1.539 172.862 174.600 -0.331 0.000 1.352 205 S CA -0.313 57.332 58.200 -0.924 0.000 1.021 205 S CB 0.199 62.859 63.200 -0.900 0.000 0.887 205 S HN 0.522 nan 8.310 nan 0.000 0.542 206 P HA -0.075 nan 4.420 nan 0.000 0.222 206 P C 0.858 178.099 177.300 -0.099 0.000 1.147 206 P CA 1.184 64.222 63.100 -0.103 0.000 0.790 206 P CB -0.057 31.601 31.700 -0.070 0.000 0.780 207 D N -0.202 120.116 120.400 -0.137 0.000 2.123 207 D HA -0.059 4.581 4.640 0.000 0.000 0.200 207 D C 1.636 177.889 176.300 -0.079 0.000 0.976 207 D CA 1.961 55.903 54.000 -0.098 0.000 0.831 207 D CB -0.588 40.150 40.800 -0.104 0.000 0.974 207 D HN 0.185 nan 8.370 nan 0.000 0.469 208 G N -1.114 107.623 108.800 -0.105 0.000 2.176 208 G HA2 -0.295 3.665 3.960 0.000 0.000 0.232 208 G HA3 -0.295 3.665 3.960 0.000 0.000 0.232 208 G C 1.135 176.003 174.900 -0.054 0.000 0.986 208 G CA 1.137 46.198 45.100 -0.065 0.000 0.643 208 G HN 0.476 nan 8.290 nan 0.000 0.522 209 T N -0.335 114.176 114.554 -0.072 0.000 2.851 209 T HA 0.386 4.737 4.350 0.000 0.000 0.262 209 T C 1.141 175.823 174.700 -0.029 0.000 1.043 209 T CA 1.331 63.409 62.100 -0.036 0.000 1.140 209 T CB -0.146 68.706 68.868 -0.027 0.000 0.872 209 T HN 0.182 nan 8.240 nan 0.000 0.446 210 L N 1.028 122.194 121.223 -0.095 0.000 2.332 210 L HA 0.662 5.002 4.340 0.000 0.000 0.269 210 L C -0.257 176.613 176.870 0.001 0.000 1.016 210 L CA -0.921 53.900 54.840 -0.032 0.000 0.809 210 L CB 1.466 43.517 42.059 -0.013 0.000 1.280 210 L HN 0.224 nan 8.230 nan 0.000 0.447 211 I N 0.420 121.083 120.570 0.156 0.000 2.644 211 I HA 0.527 4.697 4.170 0.000 0.000 0.291 211 I C -0.543 175.778 176.117 0.340 0.000 1.180 211 I CA -0.525 60.909 61.300 0.224 0.000 1.040 211 I CB 2.243 40.280 38.000 0.062 0.000 1.255 211 I HN 0.655 nan 8.210 nan 0.000 0.422 212 A N 4.175 127.214 122.820 0.364 0.000 2.317 212 A HA 0.893 5.213 4.320 0.000 0.000 0.327 212 A C -0.309 177.401 177.584 0.209 0.000 1.178 212 A CA -0.433 51.740 52.037 0.228 0.000 0.817 212 A CB 1.247 20.277 19.000 0.051 0.000 1.189 212 A HN 0.710 nan 8.150 nan 0.000 0.489 213 S N 0.430 116.275 115.700 0.242 0.000 2.568 213 S HA 0.952 5.422 4.470 0.000 0.000 0.293 213 S C -0.458 174.159 174.600 0.030 0.000 1.089 213 S CA -0.079 58.225 58.200 0.174 0.000 0.945 213 S CB 1.838 65.231 63.200 0.321 0.000 1.077 213 S HN 2.359 nan 8.310 nan 0.000 0.485 214 A N 0.355 123.092 122.820 -0.139 0.000 2.586 214 A HA 0.998 5.318 4.320 0.000 0.000 0.291 214 A C -0.026 177.419 177.584 -0.231 0.000 1.062 214 A CA -0.245 51.672 52.037 -0.200 0.000 0.666 214 A CB 0.788 19.753 19.000 -0.060 0.000 1.281 214 A HN 2.107 nan 8.150 nan 0.000 0.421 215 G N -0.164 108.507 108.800 -0.216 0.000 2.637 215 G HA2 0.346 4.306 3.960 0.000 0.000 0.112 215 G HA3 0.346 4.306 3.960 0.000 0.000 0.112 215 G C 0.613 175.416 174.900 -0.161 0.000 1.181 215 G CA 0.418 45.394 45.100 -0.206 0.000 1.150 215 G HN 0.852 nan 8.290 nan 0.000 0.561 216 K N 0.308 120.640 120.400 -0.115 0.000 2.097 216 K HA -0.094 4.226 4.320 0.000 0.000 0.206 216 K C 2.072 178.665 176.600 -0.011 0.000 1.049 216 K CA 2.298 58.547 56.287 -0.063 0.000 0.933 216 K CB -0.128 32.350 32.500 -0.038 0.000 0.717 216 K HN 0.442 nan 8.250 nan 0.000 0.442 217 D N -1.179 119.236 120.400 0.024 0.000 2.310 217 D HA -0.073 4.568 4.640 0.000 0.000 0.212 217 D C 1.239 177.577 176.300 0.064 0.000 0.965 217 D CA 1.247 55.289 54.000 0.069 0.000 0.879 217 D CB -0.229 40.654 40.800 0.139 0.000 0.921 217 D HN 0.424 nan 8.370 nan 0.000 0.510 218 G N 0.109 108.936 108.800 0.044 0.000 2.176 218 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 218 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 218 G C 0.002 174.942 174.900 0.066 0.000 0.979 218 G CA 0.285 45.411 45.100 0.043 0.000 0.641 218 G HN 0.648 nan 8.290 nan 0.000 0.530 219 E N 0.096 120.361 120.200 0.108 0.000 2.204 219 E HA 0.593 4.943 4.350 0.000 0.000 0.276 219 E C -0.706 175.999 176.600 0.176 0.000 0.974 219 E CA -1.011 55.457 56.400 0.113 0.000 0.815 219 E CB 0.680 30.439 29.700 0.098 0.000 1.119 219 E HN 0.108 nan 8.360 nan 0.000 0.393 220 I N 4.419 125.042 120.570 0.088 0.000 2.330 220 I HA 0.269 4.439 4.170 0.000 0.000 0.289 220 I C 0.053 176.181 176.117 0.018 0.000 1.001 220 I CA -0.091 61.261 61.300 0.087 0.000 1.193 220 I CB 1.202 39.224 38.000 0.036 0.000 1.345 220 I HN 0.548 nan 8.210 nan 0.000 0.461 221 M N 7.190 126.847 119.600 0.095 0.000 2.180 221 M HA 0.505 4.985 4.480 0.000 0.000 0.350 221 M C -1.326 174.713 176.300 -0.436 0.000 1.125 221 M CA -0.625 54.510 55.300 -0.276 0.000 1.031 221 M CB 1.190 33.498 32.600 -0.486 0.000 1.623 221 M HN 0.543 nan 8.290 nan 0.000 0.451 222 L N 5.672 126.491 121.223 -0.674 0.000 2.282 222 L HA 0.599 4.939 4.340 0.000 0.000 0.288 222 L C -1.898 174.565 176.870 -0.678 0.000 1.033 222 L CA -0.386 54.127 54.840 -0.545 0.000 0.807 222 L CB 0.794 42.489 42.059 -0.607 0.000 1.209 222 L HN 0.796 nan 8.230 nan 0.000 0.423 223 W N 2.926 124.139 121.300 -0.145 0.000 2.706 223 W HA 0.390 5.050 4.660 0.000 0.000 0.346 223 W C -0.426 176.058 176.519 -0.057 0.000 1.071 223 W CA -0.711 56.578 57.345 -0.094 0.000 1.206 223 W CB 1.101 30.462 29.460 -0.165 0.000 1.413 223 W HN 0.511 nan 8.180 nan 0.000 0.542 224 N N 2.511 121.371 118.700 0.266 0.000 2.439 224 N HA 0.137 4.877 4.740 0.000 0.000 0.249 224 N C 0.195 175.831 175.510 0.210 0.000 1.003 224 N CA -0.386 52.767 53.050 0.172 0.000 0.942 224 N CB 1.070 39.631 38.487 0.124 0.000 1.115 224 N HN 0.508 nan 8.380 nan 0.000 0.505 225 L N 2.973 124.275 121.223 0.132 0.000 2.012 225 L HA -0.090 4.250 4.340 0.000 0.000 0.210 225 L C 2.107 179.061 176.870 0.140 0.000 1.073 225 L CA 2.109 57.022 54.840 0.122 0.000 0.748 225 L CB -0.880 41.207 42.059 0.046 0.000 0.891 225 L HN 0.694 nan 8.230 nan 0.000 0.431 226 A N -0.542 122.334 122.820 0.093 0.000 1.858 226 A HA -0.114 4.206 4.320 0.000 0.000 0.216 226 A C 2.431 180.061 177.584 0.078 0.000 1.190 226 A CA 2.048 54.127 52.037 0.071 0.000 0.617 226 A CB -1.311 17.717 19.000 0.047 0.000 0.827 226 A HN 0.573 nan 8.150 nan 0.000 0.443 227 A N -0.210 122.665 122.820 0.092 0.000 1.969 227 A HA 0.096 4.417 4.320 0.000 0.000 0.218 227 A C 1.194 178.829 177.584 0.085 0.000 1.169 227 A CA 1.985 54.069 52.037 0.078 0.000 0.635 227 A CB -0.366 18.685 19.000 0.085 0.000 0.810 227 A HN 1.339 nan 8.150 nan 0.000 0.445 228 K N -1.083 119.431 120.400 0.191 0.000 3.239 228 K HA -0.180 4.140 4.320 0.000 0.000 0.270 228 K C -0.717 176.000 176.600 0.195 0.000 1.049 228 K CA 1.733 58.177 56.287 0.261 0.000 0.769 228 K CB -2.924 29.495 32.500 -0.134 0.000 1.305 228 K HN 0.602 nan 8.250 nan 0.000 0.469 229 K N -0.299 120.333 120.400 0.388 0.000 2.482 229 K HA 0.786 5.106 4.320 0.000 0.000 0.257 229 K C -0.688 176.222 176.600 0.517 0.000 0.969 229 K CA -0.874 55.639 56.287 0.378 0.000 0.842 229 K CB 2.182 34.786 32.500 0.173 0.000 1.359 229 K HN 0.313 nan 8.250 nan 0.000 0.441 230 A N 2.568 125.611 122.820 0.371 0.000 2.409 230 A HA 0.160 4.480 4.320 0.000 0.000 0.267 230 A C 0.819 178.282 177.584 -0.202 0.000 1.127 230 A CA -0.188 51.712 52.037 -0.229 0.000 0.795 230 A CB 0.099 18.725 19.000 -0.622 0.000 1.061 230 A HN 0.679 nan 8.150 nan 0.000 0.502 231 M N 1.112 120.509 119.600 -0.337 0.000 2.134 231 M HA 0.128 4.608 4.480 0.000 0.000 0.262 231 M C 0.310 176.504 176.300 -0.177 0.000 1.076 231 M CA 1.777 56.925 55.300 -0.253 0.000 1.143 231 M CB -1.344 31.025 32.600 -0.384 0.000 1.346 231 M HN 0.891 nan 8.290 nan 0.000 0.421 232 Y N -3.261 116.898 120.300 -0.235 0.000 2.852 232 Y HA 0.511 5.062 4.550 0.000 0.000 0.350 232 Y C -0.397 175.342 175.900 -0.269 0.000 1.272 232 Y CA -2.015 55.958 58.100 -0.212 0.000 1.086 232 Y CB -0.093 38.278 38.460 -0.147 0.000 1.408 232 Y HN 0.048 nan 8.280 nan 0.000 0.447 233 T N -0.133 114.457 114.554 0.060 0.000 2.938 233 T HA 0.861 5.211 4.350 0.000 0.000 0.285 233 T C -1.108 173.558 174.700 -0.056 0.000 1.028 233 T CA -0.923 61.138 62.100 -0.065 0.000 1.005 233 T CB 1.751 70.561 68.868 -0.096 0.000 1.157 233 T HN 0.795 nan 8.240 nan 0.000 0.550 234 L N 1.437 122.555 121.223 -0.175 0.000 2.620 234 L HA 0.383 4.723 4.340 0.000 0.000 0.261 234 L C -0.100 176.634 176.870 -0.226 0.000 0.978 234 L CA -0.831 53.756 54.840 -0.421 0.000 0.897 234 L CB 2.029 43.643 42.059 -0.742 0.000 1.207 234 L HN 0.820 nan 8.230 nan 0.000 0.425 235 S N 1.259 116.888 115.700 -0.118 0.000 2.455 235 S HA 0.453 4.923 4.470 0.000 0.000 0.278 235 S C 1.024 175.696 174.600 0.120 0.000 1.216 235 S CA 0.264 58.469 58.200 0.008 0.000 1.055 235 S CB 1.391 64.598 63.200 0.011 0.000 0.939 235 S HN 0.691 nan 8.310 nan 0.000 0.494 236 A N 3.884 126.779 122.820 0.126 0.000 1.943 236 A HA 0.168 4.488 4.320 0.000 0.000 0.213 236 A C 1.317 178.936 177.584 0.058 0.000 1.181 236 A CA 1.132 53.242 52.037 0.121 0.000 0.653 236 A CB -0.657 18.401 19.000 0.096 0.000 0.833 236 A HN 1.110 nan 8.150 nan 0.000 0.451 237 Q N -1.319 118.510 119.800 0.049 0.000 2.416 237 Q HA -0.243 4.097 4.340 0.000 0.000 0.235 237 Q C -1.369 174.652 176.000 0.035 0.000 0.773 237 Q CA 1.346 57.170 55.803 0.035 0.000 1.286 237 Q CB -1.339 27.414 28.738 0.026 0.000 1.556 237 Q HN 0.722 nan 8.270 nan 0.000 0.650 238 D N -0.374 120.049 120.400 0.038 0.000 2.661 238 D HA 0.267 4.907 4.640 0.000 0.000 0.228 238 D C -1.194 175.131 176.300 0.043 0.000 1.183 238 D CA -0.687 53.340 54.000 0.044 0.000 0.844 238 D CB 1.066 41.886 40.800 0.034 0.000 1.555 238 D HN 0.161 nan 8.370 nan 0.000 0.453 239 E N 0.392 120.630 120.200 0.063 0.000 2.376 239 E HA 0.251 4.601 4.350 0.000 0.000 0.266 239 E C -0.607 175.980 176.600 -0.020 0.000 1.009 239 E CA -0.121 56.286 56.400 0.011 0.000 0.902 239 E CB 0.956 30.686 29.700 0.049 0.000 0.972 239 E HN 0.078 nan 8.360 nan 0.000 0.439 240 V N 4.804 124.650 119.914 -0.114 0.000 2.407 240 V HA 0.065 4.185 4.120 0.000 0.000 0.278 240 V C 0.197 176.144 176.094 -0.246 0.000 1.037 240 V CA -0.016 62.230 62.300 -0.091 0.000 0.900 240 V CB 0.667 32.458 31.823 -0.054 0.000 0.983 240 V HN 0.695 nan 8.190 nan 0.000 0.459 241 F N 1.958 121.900 119.950 -0.013 0.000 2.446 241 F HA 0.127 4.654 4.527 0.000 0.000 0.292 241 F C 1.312 177.132 175.800 0.033 0.000 1.096 241 F CA 0.695 58.716 58.000 0.034 0.000 1.438 241 F CB 0.487 39.507 39.000 0.033 0.000 1.107 241 F HN 0.634 nan 8.300 nan 0.000 0.546 242 S N -0.866 114.916 115.700 0.138 0.000 2.588 242 S HA 0.754 5.224 4.470 0.000 0.000 0.269 242 S C -1.268 173.363 174.600 0.053 0.000 1.157 242 S CA -0.960 57.300 58.200 0.099 0.000 0.824 242 S CB 2.104 65.367 63.200 0.104 0.000 1.126 242 S HN -0.018 nan 8.310 nan 0.000 0.464 243 L N 0.295 121.555 121.223 0.061 0.000 2.409 243 L HA 0.987 5.327 4.340 0.000 0.000 0.255 243 L C -0.704 176.214 176.870 0.080 0.000 1.027 243 L CA -0.927 53.935 54.840 0.038 0.000 0.834 243 L CB 2.217 44.284 42.059 0.013 0.000 1.426 243 L HN 1.226 nan 8.230 nan 0.000 0.411 244 A N 0.857 123.715 122.820 0.063 0.000 2.585 244 A HA 0.685 5.005 4.320 0.000 0.000 0.299 244 A C -1.810 175.865 177.584 0.151 0.000 1.047 244 A CA -0.507 51.649 52.037 0.198 0.000 0.723 244 A CB 0.818 20.013 19.000 0.326 0.000 1.275 244 A HN 0.374 nan 8.150 nan 0.000 0.408 245 F N 1.010 121.088 119.950 0.213 0.000 2.378 245 F HA 0.662 5.189 4.527 0.000 0.000 0.325 245 F C 1.362 177.137 175.800 -0.042 0.000 1.097 245 F CA 0.185 58.259 58.000 0.124 0.000 1.079 245 F CB 1.829 40.867 39.000 0.062 0.000 1.240 245 F HN 0.559 nan 8.300 nan 0.000 0.519 246 S N 1.740 117.381 115.700 -0.099 0.000 2.580 246 S HA 0.226 4.696 4.470 0.000 0.000 0.274 246 S C -1.681 172.695 174.600 -0.375 0.000 1.329 246 S CA -1.233 56.534 58.200 -0.721 0.000 1.036 246 S CB 0.934 63.627 63.200 -0.845 0.000 0.919 246 S HN 0.317 nan 8.310 nan 0.000 0.515 247 P HA -0.026 nan 4.420 nan 0.000 0.221 247 P C 0.543 177.710 177.300 -0.221 0.000 1.150 247 P CA 0.880 63.875 63.100 -0.176 0.000 0.800 247 P CB 0.088 31.746 31.700 -0.070 0.000 0.787 248 N N -1.945 116.549 118.700 -0.344 0.000 3.170 248 N HA 0.053 4.793 4.740 0.000 0.000 0.235 248 N C 0.655 175.874 175.510 -0.486 0.000 1.037 248 N CA -0.022 52.817 53.050 -0.352 0.000 1.160 248 N CB -0.342 37.958 38.487 -0.313 0.000 1.606 248 N HN -0.187 nan 8.380 nan 0.000 0.580 249 R N 0.725 120.826 120.500 -0.665 0.000 2.861 249 R HA -0.004 4.336 4.340 0.000 0.000 0.268 249 R C 0.808 176.745 176.300 -0.605 0.000 1.027 249 R CA -0.075 55.516 56.100 -0.849 0.000 1.163 249 R CB -0.299 29.016 30.300 -1.642 0.000 1.060 249 R HN 0.411 nan 8.270 nan 0.000 0.483 250 Y N -0.404 119.727 120.300 -0.282 0.000 2.651 250 Y HA -0.119 4.431 4.550 0.000 0.000 0.296 250 Y C 0.677 176.738 175.900 0.267 0.000 1.150 250 Y CA 0.429 58.556 58.100 0.044 0.000 1.348 250 Y CB -0.126 38.416 38.460 0.137 0.000 0.983 250 Y HN 0.365 nan 8.280 nan 0.000 0.555 251 W N 0.974 122.358 121.300 0.139 0.000 2.158 251 W HA 0.335 4.995 4.660 0.000 0.000 0.339 251 W C -0.275 176.299 176.519 0.091 0.000 1.294 251 W CA -1.386 56.021 57.345 0.104 0.000 1.231 251 W CB -0.026 29.443 29.460 0.014 0.000 1.143 251 W HN -0.263 nan 8.180 nan 0.000 0.571 252 L N 2.728 124.128 121.223 0.294 0.000 2.381 252 L HA 0.767 5.107 4.340 0.000 0.000 0.274 252 L C -0.581 176.342 176.870 0.087 0.000 0.988 252 L CA -0.811 54.037 54.840 0.013 0.000 0.824 252 L CB 1.323 43.333 42.059 -0.081 0.000 1.263 252 L HN 0.418 nan 8.230 nan 0.000 0.410 253 A N 4.071 126.938 122.820 0.078 0.000 2.350 253 A HA 0.984 5.304 4.320 0.000 0.000 0.324 253 A C -0.937 176.647 177.584 -0.001 0.000 1.118 253 A CA -0.074 52.002 52.037 0.065 0.000 0.783 253 A CB 1.462 20.570 19.000 0.179 0.000 1.236 253 A HN 1.157 nan 8.150 nan 0.000 0.457 254 A N 0.955 123.742 122.820 -0.055 0.000 2.374 254 A HA 0.741 5.062 4.320 0.000 0.000 0.305 254 A C -0.042 177.490 177.584 -0.088 0.000 1.053 254 A CA 0.049 52.062 52.037 -0.039 0.000 0.726 254 A CB 1.081 20.086 19.000 0.007 0.000 1.229 254 A HN 2.181 nan 8.150 nan 0.000 0.431 255 A N 2.529 125.312 122.820 -0.062 0.000 2.310 255 A HA 0.644 4.964 4.320 0.000 0.000 0.300 255 A C 0.573 178.121 177.584 -0.060 0.000 1.269 255 A CA 0.465 52.439 52.037 -0.105 0.000 0.909 255 A CB -0.568 18.380 19.000 -0.087 0.000 1.144 255 A HN 1.662 nan 8.150 nan 0.000 0.540 256 T N -1.505 112.981 114.554 -0.113 0.000 2.887 256 T HA 0.644 4.994 4.350 0.000 0.000 0.292 256 T C 1.079 175.713 174.700 -0.111 0.000 1.087 256 T CA -0.034 62.037 62.100 -0.047 0.000 1.009 256 T CB 1.501 70.350 68.868 -0.032 0.000 1.203 256 T HN 1.031 nan 8.240 nan 0.000 0.518 257 A N 0.481 123.298 122.820 -0.005 0.000 1.978 257 A HA 0.017 4.337 4.320 0.000 0.000 0.220 257 A C 2.312 179.912 177.584 0.027 0.000 1.170 257 A CA 2.341 54.412 52.037 0.056 0.000 0.636 257 A CB -1.447 17.685 19.000 0.220 0.000 0.810 257 A HN 0.945 nan 8.150 nan 0.000 0.448 258 T N -1.709 112.841 114.554 -0.006 0.000 3.113 258 T HA 0.426 4.776 4.350 0.000 0.000 0.256 258 T C 0.703 175.355 174.700 -0.080 0.000 1.131 258 T CA 1.601 63.683 62.100 -0.030 0.000 1.074 258 T CB -0.453 68.395 68.868 -0.032 0.000 0.944 258 T HN 1.533 nan 8.240 nan 0.000 0.516 259 G N 0.223 108.948 108.800 -0.125 0.000 2.361 259 G HA2 0.139 4.099 3.960 0.000 0.000 0.331 259 G HA3 0.139 4.099 3.960 0.000 0.000 0.331 259 G C -1.392 173.366 174.900 -0.236 0.000 1.324 259 G CA -0.915 44.078 45.100 -0.179 0.000 0.984 259 G HN 0.263 nan 8.290 nan 0.000 0.586 260 I N 1.057 121.435 120.570 -0.320 0.000 2.287 260 I HA 0.270 4.440 4.170 0.000 0.000 0.290 260 I C 0.178 176.075 176.117 -0.366 0.000 1.069 260 I CA -0.567 60.524 61.300 -0.349 0.000 1.237 260 I CB 1.051 38.770 38.000 -0.469 0.000 1.418 260 I HN 0.197 nan 8.210 nan 0.000 0.481 261 K N 5.432 125.636 120.400 -0.327 0.000 2.298 261 K HA 0.373 4.693 4.320 0.000 0.000 0.280 261 K C -0.625 175.673 176.600 -0.504 0.000 1.032 261 K CA -0.170 55.840 56.287 -0.462 0.000 0.958 261 K CB 1.062 33.274 32.500 -0.480 0.000 0.978 261 K HN 0.435 nan 8.250 nan 0.000 0.472 262 V N 0.864 120.392 119.914 -0.643 0.000 2.482 262 V HA 0.596 4.716 4.120 0.000 0.000 0.295 262 V C -0.911 174.793 176.094 -0.650 0.000 1.026 262 V CA -0.958 61.036 62.300 -0.509 0.000 0.856 262 V CB 0.624 32.192 31.823 -0.424 0.000 1.001 262 V HN 0.453 nan 8.190 nan 0.000 0.424 263 F N 1.468 121.318 119.950 -0.166 0.000 2.440 263 F HA 0.712 5.239 4.527 0.000 0.000 0.328 263 F C 0.975 176.754 175.800 -0.035 0.000 1.070 263 F CA -0.495 57.427 58.000 -0.129 0.000 1.011 263 F CB 2.227 41.193 39.000 -0.056 0.000 1.226 263 F HN 0.508 nan 8.300 nan 0.000 0.491 264 S N 2.520 118.360 115.700 0.235 0.000 2.422 264 S HA 0.319 4.789 4.470 0.000 0.000 0.298 264 S C 1.223 175.990 174.600 0.279 0.000 1.118 264 S CA -0.629 57.768 58.200 0.328 0.000 1.083 264 S CB 0.661 64.025 63.200 0.273 0.000 0.971 264 S HN 0.568 nan 8.310 nan 0.000 0.478 265 L N 1.899 123.330 121.223 0.347 0.000 2.131 265 L HA -0.147 4.193 4.340 0.000 0.000 0.210 265 L C 2.241 179.168 176.870 0.095 0.000 1.092 265 L CA 1.184 56.184 54.840 0.267 0.000 0.759 265 L CB -0.297 42.001 42.059 0.397 0.000 0.903 265 L HN 0.584 nan 8.230 nan 0.000 0.435 266 D N 0.158 120.559 120.400 0.002 0.000 2.091 266 D HA -0.095 4.546 4.640 0.000 0.000 0.199 266 D C -0.464 175.775 176.300 -0.102 0.000 0.980 266 D CA 0.975 54.889 54.000 -0.144 0.000 0.831 266 D CB -0.741 39.815 40.800 -0.406 0.000 0.987 266 D HN 0.122 nan 8.370 nan 0.000 0.460 267 P HA 0.063 nan 4.420 nan 0.000 0.231 267 P C -0.311 176.993 177.300 0.008 0.000 1.168 267 P CA 0.542 63.638 63.100 -0.007 0.000 0.779 267 P CB 0.115 31.849 31.700 0.056 0.000 0.844 268 Q N -3.922 115.872 119.800 -0.010 0.000 2.494 268 Q HA -0.235 4.105 4.340 0.000 0.000 0.266 268 Q C -0.572 175.505 176.000 0.128 0.000 1.053 268 Q CA 0.478 56.238 55.803 -0.072 0.000 1.029 268 Q CB -2.404 26.206 28.738 -0.214 0.000 1.423 268 Q HN 0.368 nan 8.270 nan 0.000 0.516 269 Y N -0.336 120.024 120.300 0.099 0.000 2.536 269 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 269 Y C -0.728 175.287 175.900 0.193 0.000 1.000 269 Y CA -1.490 56.698 58.100 0.145 0.000 1.051 269 Y CB 1.102 39.585 38.460 0.038 0.000 1.259 269 Y HN 0.020 nan 8.280 nan 0.000 0.468 270 L N 5.020 125.830 121.223 -0.688 0.000 2.361 270 L HA 0.166 4.506 4.340 0.000 0.000 0.278 270 L C 0.982 177.582 176.870 -0.450 0.000 1.113 270 L CA 0.389 54.826 54.840 -0.671 0.000 0.849 270 L CB 0.616 42.184 42.059 -0.819 0.000 1.155 270 L HN 0.722 nan 8.230 nan 0.000 0.452 271 V N 1.570 121.241 119.914 -0.405 0.000 2.535 271 V HA 0.090 4.210 4.120 0.000 0.000 0.246 271 V C 0.332 176.208 176.094 -0.364 0.000 1.045 271 V CA 1.357 63.446 62.300 -0.351 0.000 1.058 271 V CB 0.215 31.699 31.823 -0.565 0.000 0.689 271 V HN 0.934 nan 8.190 nan 0.000 0.461 272 D N -1.025 119.103 120.400 -0.453 0.000 2.736 272 D HA 0.280 4.920 4.640 0.000 0.000 0.223 272 D C -1.986 174.066 176.300 -0.414 0.000 1.231 272 D CA -0.334 53.436 54.000 -0.383 0.000 0.818 272 D CB 2.304 42.873 40.800 -0.385 0.000 1.587 272 D HN 0.153 nan 8.370 nan 0.000 0.463 273 D N 2.638 122.832 120.400 -0.344 0.000 2.402 273 D HA 0.327 4.967 4.640 0.000 0.000 0.252 273 D C -0.735 175.379 176.300 -0.309 0.000 1.294 273 D CA -0.319 53.481 54.000 -0.334 0.000 0.948 273 D CB 0.700 41.338 40.800 -0.269 0.000 1.202 273 D HN 0.225 nan 8.370 nan 0.000 0.561 274 L N 3.662 124.638 121.223 -0.411 0.000 2.281 274 L HA 0.543 4.883 4.340 0.000 0.000 0.285 274 L C 0.473 177.186 176.870 -0.262 0.000 1.074 274 L CA -0.617 53.953 54.840 -0.449 0.000 0.817 274 L CB 0.800 42.266 42.059 -0.987 0.000 1.168 274 L HN 0.120 nan 8.230 nan 0.000 0.434 275 R N 3.909 124.344 120.500 -0.108 0.000 2.787 275 R HA 0.581 4.921 4.340 0.000 0.000 0.271 275 R C -2.487 173.875 176.300 0.104 0.000 0.993 275 R CA -1.775 54.311 56.100 -0.023 0.000 0.993 275 R CB 0.957 31.236 30.300 -0.035 0.000 1.155 275 R HN 0.304 nan 8.270 nan 0.000 0.486 276 P HA 0.131 nan 4.420 nan 0.000 0.278 276 P C -1.234 176.178 177.300 0.186 0.000 1.258 276 P CA -0.360 62.927 63.100 0.312 0.000 0.811 276 P CB 0.861 32.858 31.700 0.494 0.000 1.063 277 E N 1.980 122.349 120.200 0.283 0.000 2.267 277 E HA 0.495 4.845 4.350 0.000 0.000 0.248 277 E C -1.349 175.422 176.600 0.285 0.000 0.899 277 E CA -0.586 55.906 56.400 0.152 0.000 0.764 277 E CB 0.232 30.005 29.700 0.122 0.000 1.227 277 E HN 0.458 nan 8.360 nan 0.000 0.421 278 F N 1.420 121.392 119.950 0.038 0.000 3.548 278 F HA 0.554 5.081 4.527 0.000 0.000 0.326 278 F C 0.192 176.012 175.800 0.034 0.000 1.036 278 F CA -0.301 57.718 58.000 0.032 0.000 0.820 278 F CB -0.001 39.023 39.000 0.039 0.000 1.590 278 F HN 0.146 nan 8.300 nan 0.000 0.460 279 A N 0.621 123.615 122.820 0.290 0.000 1.855 279 A HA 0.448 4.768 4.320 0.000 0.000 0.215 279 A C 1.388 178.935 177.584 -0.062 0.000 1.191 279 A CA 1.749 53.850 52.037 0.106 0.000 0.613 279 A CB -1.438 17.688 19.000 0.210 0.000 0.829 279 A HN 1.348 nan 8.150 nan 0.000 0.442 280 G N -2.406 106.488 108.800 0.157 0.000 2.773 280 G HA2 0.435 4.395 3.960 0.000 0.000 0.186 280 G HA3 0.435 4.395 3.960 0.000 0.000 0.186 280 G C -0.498 174.384 174.900 -0.030 0.000 1.411 280 G CA -0.659 44.558 45.100 0.195 0.000 1.054 280 G HN 0.214 nan 8.290 nan 0.000 0.579 281 Y N 0.649 121.020 120.300 0.119 0.000 3.119 281 Y HA 0.110 4.660 4.550 0.000 0.000 0.348 281 Y C 1.438 177.356 175.900 0.030 0.000 1.267 281 Y CA 0.611 58.766 58.100 0.092 0.000 1.578 281 Y CB 0.059 38.617 38.460 0.163 0.000 1.198 281 Y HN 0.407 nan 8.280 nan 0.000 0.615 282 S N 2.712 118.461 115.700 0.082 0.000 2.501 282 S HA 0.796 5.266 4.470 0.000 0.000 0.301 282 S C -0.247 174.406 174.600 0.089 0.000 1.096 282 S CA -0.719 57.486 58.200 0.008 0.000 1.063 282 S CB 2.991 66.140 63.200 -0.085 0.000 1.042 282 S HN 0.811 nan 8.310 nan 0.000 0.494 283 K N 1.542 121.984 120.400 0.071 0.000 1.806 283 K HA 0.657 4.977 4.320 0.000 0.000 0.311 283 K C 0.331 176.898 176.600 -0.055 0.000 0.951 283 K CA 0.126 56.421 56.287 0.013 0.000 0.480 283 K CB -0.262 32.243 32.500 0.008 0.000 3.433 283 K HN 0.763 nan 8.250 nan 0.000 1.224 284 A N 0.745 123.485 122.820 -0.133 0.000 2.372 284 A HA 0.565 4.885 4.320 0.000 0.000 0.271 284 A C 0.321 177.885 177.584 -0.034 0.000 1.470 284 A CA 0.466 52.389 52.037 -0.189 0.000 0.827 284 A CB -0.551 18.253 19.000 -0.326 0.000 1.405 284 A HN 0.622 nan 8.150 nan 0.000 0.536 285 A N -0.325 122.571 122.820 0.126 0.000 2.916 285 A HA 0.481 4.801 4.320 0.000 0.000 0.254 285 A C -0.111 177.836 177.584 0.605 0.000 1.544 285 A CA 0.181 52.476 52.037 0.430 0.000 1.224 285 A CB -0.929 18.557 19.000 0.810 0.000 1.012 285 A HN 0.596 nan 8.150 nan 0.000 0.636 286 E N -0.423 119.951 120.200 0.290 0.000 2.359 286 E HA 0.409 4.760 4.350 0.000 0.000 0.266 286 E C -1.981 174.889 176.600 0.449 0.000 0.920 286 E CA -1.999 54.516 56.400 0.193 0.000 0.788 286 E CB 1.486 30.879 29.700 -0.510 0.000 1.279 286 E HN -0.016 nan 8.360 nan 0.000 0.438 287 P HA -0.148 nan 4.420 nan 0.000 0.217 287 P C -0.260 177.225 177.300 0.308 0.000 1.150 287 P CA 1.538 65.015 63.100 0.628 0.000 0.832 287 P CB 0.405 32.400 31.700 0.491 0.000 0.787 288 H N -1.464 117.546 119.070 -0.100 0.000 3.184 288 H HA 0.429 4.986 4.556 0.000 0.000 0.317 288 H C -1.600 173.433 175.328 -0.492 0.000 1.065 288 H CA -0.644 55.250 56.048 -0.258 0.000 1.462 288 H CB 1.007 30.585 29.762 -0.307 0.000 2.037 288 H HN -0.081 nan 8.280 nan 0.000 0.431 289 A N 4.588 127.048 122.820 -0.601 0.000 2.347 289 A HA 0.335 4.655 4.320 0.000 0.000 0.287 289 A C 0.731 177.984 177.584 -0.550 0.000 1.199 289 A CA -0.044 51.616 52.037 -0.627 0.000 0.851 289 A CB 0.745 19.437 19.000 -0.513 0.000 1.118 289 A HN 0.499 nan 8.150 nan 0.000 0.525 290 V N 2.394 122.024 119.914 -0.473 0.000 3.174 290 V HA 0.133 4.253 4.120 0.000 0.000 0.254 290 V C 0.860 176.927 176.094 -0.046 0.000 1.120 290 V CA 1.806 63.942 62.300 -0.273 0.000 1.114 290 V CB 0.244 31.886 31.823 -0.301 0.000 0.756 290 V HN 0.827 nan 8.190 nan 0.000 0.467 291 S N -0.172 115.476 115.700 -0.086 0.000 2.579 291 S HA 0.794 5.265 4.470 0.000 0.000 0.272 291 S C -1.342 173.249 174.600 -0.015 0.000 1.141 291 S CA -0.534 57.667 58.200 0.002 0.000 0.843 291 S CB 2.172 65.397 63.200 0.042 0.000 1.122 291 S HN 0.358 nan 8.310 nan 0.000 0.468 292 L N -0.603 120.629 121.223 0.015 0.000 2.591 292 L HA 1.020 5.360 4.340 0.000 0.000 0.257 292 L C -1.473 175.415 176.870 0.030 0.000 0.935 292 L CA -0.936 53.900 54.840 -0.007 0.000 0.873 292 L CB 1.333 43.335 42.059 -0.095 0.000 1.397 292 L HN 0.810 nan 8.230 nan 0.000 0.414 293 A N 1.399 124.242 122.820 0.038 0.000 2.547 293 A HA 0.763 5.083 4.320 0.000 0.000 0.297 293 A C -2.060 175.617 177.584 0.155 0.000 1.056 293 A CA -0.467 51.648 52.037 0.131 0.000 0.688 293 A CB 1.065 20.163 19.000 0.163 0.000 1.282 293 A HN 0.729 nan 8.150 nan 0.000 0.400 294 W N 1.617 123.046 121.300 0.214 0.000 2.303 294 W HA 0.519 5.179 4.660 0.000 0.000 0.334 294 W C 1.099 177.769 176.519 0.251 0.000 1.197 294 W CA 0.441 57.921 57.345 0.224 0.000 1.262 294 W CB 1.283 30.842 29.460 0.164 0.000 1.153 294 W HN 0.842 nan 8.180 nan 0.000 0.596 295 S N 0.867 116.893 115.700 0.544 0.000 2.600 295 S HA 0.430 4.900 4.470 0.000 0.000 0.265 295 S C 1.033 175.818 174.600 0.308 0.000 1.325 295 S CA -0.220 58.232 58.200 0.421 0.000 1.002 295 S CB 1.205 64.670 63.200 0.441 0.000 0.921 295 S HN 0.684 nan 8.310 nan 0.000 0.554 296 A N 1.340 124.287 122.820 0.211 0.000 1.908 296 A HA -0.159 4.161 4.320 0.000 0.000 0.218 296 A C 1.740 179.394 177.584 0.117 0.000 1.181 296 A CA 1.898 54.022 52.037 0.145 0.000 0.627 296 A CB -1.379 17.682 19.000 0.103 0.000 0.818 296 A HN 0.997 nan 8.150 nan 0.000 0.445 297 D N -2.245 118.231 120.400 0.127 0.000 2.264 297 D HA 0.215 4.856 4.640 0.000 0.000 0.208 297 D C 1.337 177.681 176.300 0.072 0.000 0.966 297 D CA 1.333 55.385 54.000 0.087 0.000 0.864 297 D CB -0.613 40.240 40.800 0.089 0.000 0.933 297 D HN 0.937 nan 8.370 nan 0.000 0.499 298 G N 0.037 108.924 108.800 0.146 0.000 2.175 298 G HA2 -0.402 3.558 3.960 0.000 0.000 0.244 298 G HA3 -0.402 3.558 3.960 0.000 0.000 0.244 298 G C 0.904 175.936 174.900 0.220 0.000 0.982 298 G CA 0.481 45.638 45.100 0.095 0.000 0.641 298 G HN 0.502 nan 8.290 nan 0.000 0.527 299 Q N -0.111 119.830 119.800 0.236 0.000 2.123 299 Q HA 0.124 4.464 4.340 0.000 0.000 0.199 299 Q C 0.594 176.770 176.000 0.293 0.000 0.966 299 Q CA 1.738 57.680 55.803 0.231 0.000 0.845 299 Q CB 0.175 29.012 28.738 0.165 0.000 0.907 299 Q HN 0.496 nan 8.270 nan 0.000 0.439 300 T N 0.657 115.389 114.554 0.297 0.000 2.876 300 T HA 0.471 4.821 4.350 0.000 0.000 0.289 300 T C -1.589 173.046 174.700 -0.108 0.000 1.014 300 T CA -0.664 61.462 62.100 0.042 0.000 0.986 300 T CB 1.804 70.582 68.868 -0.150 0.000 1.021 300 T HN 0.120 nan 8.240 nan 0.000 0.458 301 L N 3.340 124.286 121.223 -0.463 0.000 2.298 301 L HA 0.664 5.004 4.340 0.000 0.000 0.284 301 L C -1.609 174.937 176.870 -0.539 0.000 1.013 301 L CA -0.587 53.834 54.840 -0.697 0.000 0.824 301 L CB -0.005 41.428 42.059 -1.043 0.000 1.221 301 L HN 0.525 nan 8.230 nan 0.000 0.418 302 F N 4.210 124.031 119.950 -0.214 0.000 2.399 302 F HA 0.792 5.319 4.527 0.000 0.000 0.334 302 F C 0.554 176.301 175.800 -0.088 0.000 1.097 302 F CA -0.134 57.757 58.000 -0.181 0.000 1.076 302 F CB 1.784 40.691 39.000 -0.156 0.000 1.162 302 F HN 0.641 nan 8.300 nan 0.000 0.495 303 A N 1.558 124.471 122.820 0.155 0.000 2.520 303 A HA 0.748 5.068 4.320 0.000 0.000 0.298 303 A C -0.581 177.172 177.584 0.282 0.000 1.051 303 A CA -0.519 51.623 52.037 0.175 0.000 0.690 303 A CB 1.079 20.191 19.000 0.187 0.000 1.281 303 A HN 0.924 nan 8.150 nan 0.000 0.402 304 G N 0.068 108.948 108.800 0.134 0.000 2.412 304 G HA2 0.594 4.554 3.960 0.000 0.000 0.318 304 G HA3 0.594 4.554 3.960 0.000 0.000 0.318 304 G C -1.252 173.662 174.900 0.023 0.000 1.146 304 G CA -0.236 44.960 45.100 0.160 0.000 0.882 304 G HN 0.472 nan 8.290 nan 0.000 0.501 305 Y N -0.845 119.294 120.300 -0.268 0.000 2.562 305 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 305 Y C 1.798 177.402 175.900 -0.494 0.000 1.025 305 Y CA -0.593 57.314 58.100 -0.322 0.000 1.082 305 Y CB 2.142 40.463 38.460 -0.233 0.000 1.264 305 Y HN 0.651 nan 8.280 nan 0.000 0.478 306 T N -3.352 110.913 114.554 -0.482 0.000 2.915 306 T HA -0.139 4.212 4.350 0.000 0.000 0.269 306 T C 0.706 175.305 174.700 -0.168 0.000 1.071 306 T CA 1.440 63.174 62.100 -0.610 0.000 1.132 306 T CB -0.249 68.256 68.868 -0.604 0.000 0.878 306 T HN 0.647 nan 8.240 nan 0.000 0.479 307 D N 2.549 122.883 120.400 -0.111 0.000 2.325 307 D HA -0.019 4.621 4.640 0.000 0.000 0.234 307 D C 0.958 177.222 176.300 -0.059 0.000 1.122 307 D CA 0.339 54.286 54.000 -0.087 0.000 0.850 307 D CB -1.299 39.383 40.800 -0.197 0.000 0.921 307 D HN 0.748 nan 8.370 nan 0.000 0.513 308 N N -1.477 117.209 118.700 -0.022 0.000 2.863 308 N HA -0.205 4.535 4.740 0.000 0.000 0.245 308 N C -0.936 174.588 175.510 0.024 0.000 1.001 308 N CA 0.590 53.664 53.050 0.040 0.000 0.901 308 N CB -2.131 36.414 38.487 0.097 0.000 1.124 308 N HN 0.144 nan 8.380 nan 0.000 0.582 309 V N 1.613 121.463 119.914 -0.105 0.000 2.617 309 V HA 0.484 4.604 4.120 0.000 0.000 0.298 309 V C 0.809 176.652 176.094 -0.418 0.000 1.048 309 V CA -0.652 61.485 62.300 -0.271 0.000 0.964 309 V CB 1.784 33.342 31.823 -0.442 0.000 1.004 309 V HN 0.150 nan 8.190 nan 0.000 0.466 310 I N 4.345 124.657 120.570 -0.430 0.000 2.330 310 I HA 0.487 4.657 4.170 0.000 0.000 0.289 310 I C 0.201 175.934 176.117 -0.640 0.000 1.001 310 I CA -0.195 60.861 61.300 -0.408 0.000 1.193 310 I CB 1.222 38.975 38.000 -0.413 0.000 1.345 310 I HN 0.569 nan 8.210 nan 0.000 0.461 311 R N 4.589 124.672 120.500 -0.695 0.000 2.514 311 R HA 0.646 4.986 4.340 0.000 0.000 0.301 311 R C -0.656 175.166 176.300 -0.797 0.000 0.962 311 R CA -0.722 54.913 56.100 -0.776 0.000 0.882 311 R CB 2.625 32.405 30.300 -0.866 0.000 1.143 311 R HN 0.498 nan 8.270 nan 0.000 0.452 312 V N -0.312 118.967 119.914 -1.059 0.000 2.481 312 V HA 0.607 4.728 4.120 0.000 0.000 0.286 312 V C -0.841 174.517 176.094 -1.226 0.000 1.042 312 V CA -1.034 60.538 62.300 -1.213 0.000 0.928 312 V CB 0.877 31.711 31.823 -1.648 0.000 0.986 312 V HN 0.658 nan 8.190 nan 0.000 0.462 313 W N 2.326 123.308 121.300 -0.530 0.000 2.706 313 W HA 0.835 5.495 4.660 0.000 0.000 0.346 313 W C -0.019 176.339 176.519 -0.267 0.000 1.071 313 W CA -0.221 56.926 57.345 -0.331 0.000 1.206 313 W CB 1.630 30.904 29.460 -0.309 0.000 1.413 313 W HN 0.919 nan 8.180 nan 0.000 0.542 314 Q N 0.510 120.390 119.800 0.132 0.000 3.044 314 Q HA 0.463 4.803 4.340 0.000 0.000 0.299 314 Q C -2.286 173.801 176.000 0.146 0.000 0.896 314 Q CA -0.559 55.319 55.803 0.126 0.000 0.802 314 Q CB 1.615 30.382 28.738 0.048 0.000 1.649 314 Q HN 0.373 nan 8.270 nan 0.000 0.483 315 V N 1.872 121.879 119.914 0.154 0.000 3.040 315 V HA 0.543 4.663 4.120 0.000 0.000 0.312 315 V C -0.088 176.069 176.094 0.105 0.000 1.115 315 V CA -0.943 61.435 62.300 0.130 0.000 0.998 315 V CB 1.934 33.849 31.823 0.153 0.000 1.042 315 V HN 0.874 nan 8.190 nan 0.000 0.433 316 M N 0.942 120.591 119.600 0.082 0.000 2.217 316 M HA 0.518 4.998 4.480 0.000 0.000 0.354 316 M C -0.058 176.283 176.300 0.067 0.000 1.225 316 M CA 0.368 55.708 55.300 0.067 0.000 1.137 316 M CB 0.841 33.472 32.600 0.052 0.000 1.576 316 M HN 0.617 nan 8.290 nan 0.000 0.461 317 T N 1.988 116.578 114.554 0.060 0.000 2.909 317 T HA 0.657 5.008 4.350 0.000 0.000 0.286 317 T C -0.036 174.689 174.700 0.041 0.000 1.002 317 T CA -0.448 61.683 62.100 0.053 0.000 1.074 317 T CB 0.808 69.704 68.868 0.047 0.000 0.984 317 T HN 0.832 nan 8.240 nan 0.000 0.495 318 A N 4.717 127.560 122.820 0.038 0.000 2.351 318 A HA 0.586 4.906 4.320 0.000 0.000 0.257 318 A C 0.668 178.267 177.584 0.025 0.000 1.087 318 A CA -0.416 51.639 52.037 0.031 0.000 0.798 318 A CB -0.202 18.816 19.000 0.029 0.000 1.033 318 A HN 1.101 nan 8.150 nan 0.000 0.488 319 N N 0.000 118.713 118.700 0.022 0.000 1.763 319 N HA 0.000 4.740 4.740 0.000 0.000 0.220 319 N CA 0.000 53.061 53.050 0.018 0.000 0.885 319 N CB 0.000 38.496 38.487 0.016 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667