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 2wip_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLVDMENFQK VEKIGXXXXX VVYKARNKLT GEVVALKKIR LDTETEGVPS DATA SEQUENCE TAIREISLLK ELNHPNIVKL LDVIHTENKL YLVFEFLHQD LKKFMDASAL DATA SEQUENCE TGIPLPLIKS YLFQLLQGLA FCHSHRVLHR DLKPQNLLIN TEGAIKLADF DATA SEQUENCE GLARAFGVPV RTYTHEVVTL WYRAPEILLG CKYYSTAVDI WSLGCIFAEM DATA SEQUENCE VTRRALFPGD SEIDQLFRIF RTLGTPDEVV WPGVTSMPDY KPSFPKWARQ DATA SEQUENCE DFSKVVPPLD EDGRSLLSQM LHYDPNKRIS AKAALAHPFF QDVTKPVPHL DATA SEQUENCE RL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.318 177.300 0.031 0.000 1.155 -3 P CA 0.000 63.120 63.100 0.033 0.000 0.800 -3 P CB 0.000 31.728 31.700 0.047 0.000 0.726 -2 L N 0.568 121.802 121.223 0.018 0.000 2.270 -2 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 -2 L C 2.255 179.113 176.870 -0.019 0.000 1.104 -2 L CA 0.603 55.450 54.840 0.011 0.000 0.804 -2 L CB -0.124 41.943 42.059 0.014 0.000 0.937 -2 L HN -0.157 nan 8.230 nan 0.000 0.450 -1 V N -0.271 119.626 119.914 -0.029 0.000 2.358 -1 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 -1 V C 1.826 177.867 176.094 -0.089 0.000 1.047 -1 V CA 1.938 64.206 62.300 -0.053 0.000 1.035 -1 V CB -0.536 31.259 31.823 -0.048 0.000 0.658 -1 V HN 0.392 nan 8.190 nan 0.000 0.452 0 D N -0.348 120.005 120.400 -0.079 0.000 2.117 0 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 0 D C 2.138 178.340 176.300 -0.164 0.000 0.987 0 D CA 1.087 55.011 54.000 -0.127 0.000 0.829 0 D CB -0.225 40.549 40.800 -0.042 0.000 0.961 0 D HN 0.164 nan 8.370 nan 0.000 0.460 1 M N 0.286 119.845 119.600 -0.070 0.000 2.213 1 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 1 M C 1.921 178.177 176.300 -0.073 0.000 1.062 1 M CA 1.104 56.368 55.300 -0.059 0.000 1.105 1 M CB -0.679 31.856 32.600 -0.108 0.000 1.385 1 M HN -0.016 nan 8.290 nan 0.000 0.417 2 E N 0.691 120.834 120.200 -0.095 0.000 2.268 2 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 2 E C 1.334 177.848 176.600 -0.143 0.000 0.995 2 E CA 1.061 57.406 56.400 -0.091 0.000 0.836 2 E CB -0.250 29.405 29.700 -0.075 0.000 0.763 2 E HN 0.361 nan 8.360 nan 0.000 0.491 3 N N -0.346 118.195 118.700 -0.265 0.000 2.521 3 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 3 N C -0.784 174.434 175.510 -0.487 0.000 1.146 3 N CA 0.317 53.135 53.050 -0.387 0.000 0.893 3 N CB 0.017 38.203 38.487 -0.502 0.000 0.975 3 N HN 0.075 nan 8.380 nan 0.000 0.451 4 F N 0.755 120.647 119.950 -0.098 0.000 2.420 4 F HA 0.326 4.853 4.527 -0.000 0.000 0.342 4 F C 0.658 176.400 175.800 -0.097 0.000 1.113 4 F CA -1.140 56.801 58.000 -0.100 0.000 1.059 4 F CB 1.243 40.165 39.000 -0.131 0.000 1.128 4 F HN -0.251 nan 8.300 nan 0.000 0.475 5 Q N 3.709 123.590 119.800 0.134 0.000 2.274 5 Q HA 0.283 4.623 4.340 -0.000 0.000 0.256 5 Q C -0.858 175.152 176.000 0.016 0.000 0.927 5 Q CA -0.394 55.433 55.803 0.040 0.000 0.939 5 Q CB 0.873 29.619 28.738 0.015 0.000 1.201 5 Q HN 0.471 nan 8.270 nan 0.000 0.426 6 K N 2.826 123.200 120.400 -0.044 0.000 2.322 6 K HA 0.182 4.502 4.320 -0.000 0.000 0.283 6 K C 0.110 176.680 176.600 -0.049 0.000 1.042 6 K CA -0.292 55.939 56.287 -0.094 0.000 0.958 6 K CB 1.204 33.563 32.500 -0.235 0.000 0.984 6 K HN 0.472 nan 8.250 nan 0.000 0.473 7 V N 2.061 121.961 119.914 -0.023 0.000 2.599 7 V HA -0.032 4.088 4.120 -0.000 0.000 0.237 7 V C 0.267 176.376 176.094 0.024 0.000 1.081 7 V CA 0.858 63.148 62.300 -0.017 0.000 1.107 7 V CB -0.125 31.662 31.823 -0.059 0.000 0.808 7 V HN 0.953 nan 8.190 nan 0.000 0.486 8 E N -0.400 119.847 120.200 0.078 0.000 2.388 8 E HA 0.326 4.675 4.350 -0.000 0.000 0.281 8 E C -1.134 175.602 176.600 0.227 0.000 1.046 8 E CA -0.870 55.610 56.400 0.132 0.000 0.825 8 E CB 1.685 31.431 29.700 0.078 0.000 1.243 8 E HN 0.103 nan 8.360 nan 0.000 0.438 9 K N 2.168 122.709 120.400 0.234 0.000 2.350 9 K HA 0.211 4.531 4.320 -0.000 0.000 0.279 9 K C 0.707 177.322 176.600 0.025 0.000 1.027 9 K CA 0.025 56.362 56.287 0.083 0.000 0.969 9 K CB 0.427 32.937 32.500 0.016 0.000 0.954 9 K HN 0.651 nan 8.250 nan 0.000 0.474 10 I N 0.036 120.591 120.570 -0.025 0.000 4.240 10 I HA 0.425 4.595 4.170 -0.000 0.000 0.331 10 I C 0.401 176.490 176.117 -0.046 0.000 1.381 10 I CA -0.545 60.760 61.300 0.009 0.000 1.136 10 I CB 0.974 39.029 38.000 0.092 0.000 1.137 10 I HN 0.607 nan 8.210 nan 0.000 0.411 18 V N 3.600 123.321 119.914 -0.322 0.000 2.417 18 V HA 0.600 4.720 4.120 -0.000 0.000 0.291 18 V C -1.155 174.740 176.094 -0.332 0.000 1.024 18 V CA -0.702 61.466 62.300 -0.220 0.000 0.861 18 V CB 1.568 33.326 31.823 -0.108 0.000 0.985 18 V HN 0.749 nan 8.190 nan 0.000 0.436 19 Y N 2.303 122.635 120.300 0.054 0.000 2.409 19 Y HA 0.452 5.002 4.550 -0.000 0.000 0.339 19 Y C 0.486 176.401 175.900 0.026 0.000 1.033 19 Y CA -0.762 57.359 58.100 0.036 0.000 1.094 19 Y CB 1.539 40.013 38.460 0.024 0.000 1.210 19 Y HN 0.462 nan 8.280 nan 0.000 0.456 20 K N 2.215 122.712 120.400 0.162 0.000 2.350 20 K HA 0.649 4.969 4.320 -0.000 0.000 0.279 20 K C -0.911 175.667 176.600 -0.035 0.000 1.027 20 K CA 0.063 56.339 56.287 -0.018 0.000 0.969 20 K CB 0.382 32.770 32.500 -0.187 0.000 0.954 20 K HN 0.873 nan 8.250 nan 0.000 0.474 21 A N 4.171 126.929 122.820 -0.104 0.000 2.587 21 A HA 0.538 4.858 4.320 -0.000 0.000 0.293 21 A C -1.367 176.197 177.584 -0.033 0.000 1.087 21 A CA -0.836 51.163 52.037 -0.063 0.000 0.692 21 A CB 1.532 20.467 19.000 -0.109 0.000 1.291 21 A HN 0.809 nan 8.150 nan 0.000 0.407 22 R N 0.904 121.440 120.500 0.059 0.000 2.670 22 R HA 0.363 4.703 4.340 -0.000 0.000 0.289 22 R C -1.062 175.370 176.300 0.221 0.000 0.965 22 R CA -0.749 55.406 56.100 0.091 0.000 0.899 22 R CB 1.242 31.553 30.300 0.019 0.000 1.173 22 R HN 0.794 nan 8.270 nan 0.000 0.456 23 N N 2.965 121.770 118.700 0.176 0.000 2.401 23 N HA 0.026 4.766 4.740 -0.000 0.000 0.255 23 N C 0.104 175.593 175.510 -0.035 0.000 1.110 23 N CA 0.293 53.368 53.050 0.041 0.000 0.949 23 N CB 1.110 39.618 38.487 0.035 0.000 1.110 23 N HN 0.572 nan 8.380 nan 0.000 0.490 24 K N 2.869 123.218 120.400 -0.086 0.000 2.209 24 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 24 K C 1.353 177.913 176.600 -0.066 0.000 1.048 24 K CA 1.027 57.273 56.287 -0.067 0.000 0.940 24 K CB 0.325 32.776 32.500 -0.081 0.000 0.729 24 K HN 0.536 nan 8.250 nan 0.000 0.451 25 L N -0.196 120.974 121.223 -0.088 0.000 2.253 25 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 25 L C 2.346 179.187 176.870 -0.048 0.000 1.078 25 L CA 1.112 55.909 54.840 -0.071 0.000 0.805 25 L CB -0.114 41.891 42.059 -0.090 0.000 0.963 25 L HN 0.271 nan 8.230 nan 0.000 0.459 26 T N -5.020 109.509 114.554 -0.043 0.000 2.990 26 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 26 T C 1.473 176.170 174.700 -0.006 0.000 1.041 26 T CA 0.560 62.647 62.100 -0.021 0.000 1.010 26 T CB 0.876 69.735 68.868 -0.015 0.000 1.003 26 T HN 0.355 nan 8.240 nan 0.000 0.499 27 G N 1.535 110.332 108.800 -0.004 0.000 2.179 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 27 G C -0.141 174.772 174.900 0.021 0.000 0.977 27 G CA 0.278 45.381 45.100 0.006 0.000 0.641 27 G HN 0.870 nan 8.290 nan 0.000 0.533 28 E N 0.391 120.613 120.200 0.036 0.000 2.384 28 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 28 E C 0.291 176.929 176.600 0.064 0.000 1.012 28 E CA -0.314 56.120 56.400 0.056 0.000 0.901 28 E CB 0.647 30.391 29.700 0.073 0.000 0.967 28 E HN 0.170 nan 8.360 nan 0.000 0.435 29 V N 5.581 125.522 119.914 0.045 0.000 2.439 29 V HA 0.348 4.468 4.120 -0.000 0.000 0.282 29 V C 0.207 176.333 176.094 0.053 0.000 1.039 29 V CA -0.406 61.890 62.300 -0.007 0.000 0.913 29 V CB 0.991 32.764 31.823 -0.084 0.000 0.983 29 V HN 0.570 nan 8.190 nan 0.000 0.460 30 V N 1.633 121.557 119.914 0.017 0.000 3.160 30 V HA 1.024 5.144 4.120 -0.000 0.000 0.310 30 V C -0.262 175.896 176.094 0.106 0.000 1.181 30 V CA -1.075 61.277 62.300 0.086 0.000 1.047 30 V CB 2.018 33.842 31.823 0.003 0.000 1.068 30 V HN 1.054 nan 8.190 nan 0.000 0.441 31 A N 2.536 125.481 122.820 0.207 0.000 2.271 31 A HA 0.820 5.140 4.320 -0.000 0.000 0.317 31 A C -0.577 177.112 177.584 0.176 0.000 1.245 31 A CA -0.607 51.561 52.037 0.218 0.000 0.857 31 A CB 0.467 19.610 19.000 0.238 0.000 1.175 31 A HN 0.935 nan 8.150 nan 0.000 0.512 32 L N 2.539 123.830 121.223 0.113 0.000 2.257 32 L HA 0.360 4.700 4.340 -0.000 0.000 0.290 32 L C 0.384 177.399 176.870 0.242 0.000 1.044 32 L CA -0.451 54.471 54.840 0.137 0.000 0.810 32 L CB 1.366 43.472 42.059 0.077 0.000 1.193 32 L HN 0.769 nan 8.230 nan 0.000 0.425 33 K N 4.693 125.264 120.400 0.285 0.000 2.263 33 K HA 0.197 4.517 4.320 -0.000 0.000 0.282 33 K C -0.331 176.365 176.600 0.159 0.000 1.089 33 K CA -0.535 55.877 56.287 0.207 0.000 0.907 33 K CB 0.716 33.386 32.500 0.283 0.000 1.148 33 K HN 0.337 nan 8.250 nan 0.000 0.470 34 K N 4.785 125.253 120.400 0.113 0.000 2.205 34 K HA 0.297 4.617 4.320 -0.000 0.000 0.279 34 K C -0.957 175.568 176.600 -0.125 0.000 1.027 34 K CA -0.387 55.855 56.287 -0.075 0.000 0.932 34 K CB 0.613 33.175 32.500 0.104 0.000 1.032 34 K HN 0.568 nan 8.250 nan 0.000 0.466 35 I N 4.763 125.192 120.570 -0.235 0.000 2.468 35 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 35 I C -0.208 175.821 176.117 -0.147 0.000 1.038 35 I CA -0.769 60.447 61.300 -0.139 0.000 1.083 35 I CB 1.783 39.719 38.000 -0.107 0.000 1.223 35 I HN 0.512 nan 8.210 nan 0.000 0.443 36 R N 5.377 125.825 120.500 -0.086 0.000 2.438 36 R HA 0.371 4.711 4.340 -0.000 0.000 0.287 36 R C 0.590 176.870 176.300 -0.033 0.000 1.077 36 R CA -0.239 55.828 56.100 -0.056 0.000 1.034 36 R CB 1.252 31.538 30.300 -0.024 0.000 0.993 36 R HN 0.675 nan 8.270 nan 0.000 0.459 37 L N 1.384 122.598 121.223 -0.015 0.000 2.515 37 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 37 L C 0.641 177.518 176.870 0.011 0.000 1.079 37 L CA 0.465 55.307 54.840 0.003 0.000 0.857 37 L CB 0.173 42.252 42.059 0.033 0.000 1.050 37 L HN 0.575 nan 8.230 nan 0.000 0.476 38 D N -0.622 119.784 120.400 0.011 0.000 2.328 38 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 38 D C 1.380 177.686 176.300 0.009 0.000 1.066 38 D CA 0.512 54.520 54.000 0.013 0.000 0.861 38 D CB 0.404 41.213 40.800 0.015 0.000 0.912 38 D HN 0.164 nan 8.370 nan 0.000 0.521 39 T N 0.110 114.667 114.554 0.005 0.000 3.129 39 T HA 0.028 4.378 4.350 -0.000 0.000 0.251 39 T C 1.344 176.047 174.700 0.004 0.000 1.117 39 T CA 0.498 62.601 62.100 0.004 0.000 1.034 39 T CB 0.667 69.536 68.868 0.001 0.000 0.968 39 T HN 0.023 nan 8.240 nan 0.000 0.526 40 E N 0.049 120.252 120.200 0.005 0.000 2.555 40 E HA 0.059 4.409 4.350 -0.000 0.000 0.209 40 E C 1.034 177.638 176.600 0.007 0.000 0.847 40 E CA 0.926 57.329 56.400 0.005 0.000 1.438 40 E CB 0.225 29.927 29.700 0.003 0.000 1.420 40 E HN 0.507 nan 8.360 nan 0.000 0.755 41 T N 0.096 114.655 114.554 0.009 0.000 3.996 41 T HA -0.233 4.117 4.350 -0.000 0.000 0.348 41 T C 0.400 175.106 174.700 0.011 0.000 0.757 41 T CA 1.564 63.670 62.100 0.011 0.000 1.898 41 T CB -1.685 67.189 68.868 0.010 0.000 1.861 41 T HN 0.015 nan 8.240 nan 0.000 0.821 42 E N 0.247 120.453 120.200 0.010 0.000 2.660 42 E HA 0.527 4.877 4.350 -0.000 0.000 0.216 42 E C 1.188 177.796 176.600 0.013 0.000 0.986 42 E CA 1.032 57.438 56.400 0.009 0.000 1.037 42 E CB 0.735 30.438 29.700 0.005 0.000 1.041 42 E HN 1.334 nan 8.360 nan 0.000 0.480 43 G N -0.556 108.256 108.800 0.020 0.000 2.582 43 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.222 43 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.222 43 G C -0.616 174.298 174.900 0.023 0.000 1.311 43 G CA -0.577 44.541 45.100 0.030 0.000 0.915 43 G HN 0.108 nan 8.290 nan 0.000 0.528 44 V N 2.896 122.824 119.914 0.023 0.000 2.599 44 V HA 0.292 4.412 4.120 -0.000 0.000 0.300 44 V C -1.060 175.024 176.094 -0.017 0.000 1.034 44 V CA 0.112 62.400 62.300 -0.020 0.000 1.115 44 V CB 0.685 32.474 31.823 -0.057 0.000 0.934 44 V HN 0.674 nan 8.190 nan 0.000 0.485 45 P HA 0.140 nan 4.420 nan 0.000 0.269 45 P C 0.776 178.071 177.300 -0.008 0.000 1.215 45 P CA 0.020 63.114 63.100 -0.011 0.000 0.780 45 P CB 0.529 32.222 31.700 -0.012 0.000 0.898 46 S N 0.440 116.141 115.700 0.001 0.000 2.383 46 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 46 S C 1.739 176.345 174.600 0.011 0.000 1.026 46 S CA 1.905 60.108 58.200 0.005 0.000 0.981 46 S CB -1.023 62.181 63.200 0.007 0.000 0.818 46 S HN 0.702 nan 8.310 nan 0.000 0.472 47 T N 1.879 116.442 114.554 0.016 0.000 2.720 47 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 47 T C 2.016 176.729 174.700 0.022 0.000 1.037 47 T CA 1.172 63.286 62.100 0.023 0.000 1.144 47 T CB -0.671 68.212 68.868 0.024 0.000 0.864 47 T HN 0.392 nan 8.240 nan 0.000 0.444 48 A N 2.223 125.046 122.820 0.005 0.000 1.858 48 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 48 A C 2.388 179.963 177.584 -0.015 0.000 1.190 48 A CA 1.355 53.387 52.037 -0.008 0.000 0.617 48 A CB -0.827 18.148 19.000 -0.042 0.000 0.827 48 A HN 0.402 nan 8.150 nan 0.000 0.443 49 I N -0.098 120.460 120.570 -0.020 0.000 2.113 49 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 49 I C 2.609 178.725 176.117 -0.001 0.000 1.057 49 I CA 1.976 63.266 61.300 -0.016 0.000 1.314 49 I CB -1.339 36.656 38.000 -0.008 0.000 1.022 49 I HN 0.380 nan 8.210 nan 0.000 0.408 50 R N -0.014 120.494 120.500 0.013 0.000 2.073 50 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 50 R C 2.236 178.560 176.300 0.041 0.000 1.120 50 R CA 1.217 57.334 56.100 0.028 0.000 0.967 50 R CB -0.228 30.094 30.300 0.037 0.000 0.862 50 R HN 0.458 nan 8.270 nan 0.000 0.436 51 E N 1.111 121.342 120.200 0.052 0.000 2.031 51 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 51 E C 1.878 178.484 176.600 0.011 0.000 0.994 51 E CA 1.326 57.772 56.400 0.078 0.000 0.800 51 E CB -0.048 29.722 29.700 0.117 0.000 0.752 51 E HN 0.239 nan 8.360 nan 0.000 0.447 52 I N 1.068 121.632 120.570 -0.011 0.000 2.142 52 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 52 I C 2.780 178.866 176.117 -0.051 0.000 1.078 52 I CA 1.468 62.737 61.300 -0.052 0.000 1.343 52 I CB -0.485 37.480 38.000 -0.058 0.000 1.046 52 I HN 0.259 nan 8.210 nan 0.000 0.405 53 S N 1.280 116.963 115.700 -0.028 0.000 2.368 53 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 53 S C 1.987 176.574 174.600 -0.021 0.000 1.030 53 S CA 0.999 59.187 58.200 -0.021 0.000 0.999 53 S CB -0.846 62.349 63.200 -0.009 0.000 0.844 53 S HN 0.394 nan 8.310 nan 0.000 0.459 54 L N -0.144 121.069 121.223 -0.017 0.000 2.131 54 L HA 0.093 4.433 4.340 -0.000 0.000 0.206 54 L C 2.612 179.428 176.870 -0.089 0.000 1.087 54 L CA 0.559 55.390 54.840 -0.014 0.000 0.767 54 L CB -0.507 41.578 42.059 0.043 0.000 0.917 54 L HN 0.286 nan 8.230 nan 0.000 0.441 55 L N 0.915 122.041 121.223 -0.162 0.000 2.056 55 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 55 L C 2.552 179.323 176.870 -0.165 0.000 1.078 55 L CA 1.746 56.413 54.840 -0.287 0.000 0.749 55 L CB -0.611 41.283 42.059 -0.275 0.000 0.901 55 L HN 0.286 nan 8.230 nan 0.000 0.433 56 K N -1.222 119.115 120.400 -0.107 0.000 2.504 56 K HA -0.116 4.204 4.320 -0.000 0.000 0.195 56 K C 1.403 177.985 176.600 -0.030 0.000 1.036 56 K CA 1.114 57.357 56.287 -0.073 0.000 0.984 56 K CB -0.200 32.262 32.500 -0.063 0.000 0.788 56 K HN 0.408 nan 8.250 nan 0.000 0.488 57 E N 0.717 120.908 120.200 -0.015 0.000 2.447 57 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 57 E C -0.245 176.414 176.600 0.099 0.000 1.028 57 E CA 0.039 56.465 56.400 0.044 0.000 0.876 57 E CB 0.287 30.017 29.700 0.050 0.000 0.885 57 E HN 0.299 nan 8.360 nan 0.000 0.500 58 L N 2.024 123.275 121.223 0.046 0.000 2.335 58 L HA 0.287 4.627 4.340 -0.000 0.000 0.268 58 L C -0.226 176.641 176.870 -0.006 0.000 1.037 58 L CA -0.353 54.563 54.840 0.128 0.000 0.895 58 L CB 0.763 42.851 42.059 0.049 0.000 1.266 58 L HN -0.049 nan 8.230 nan 0.000 0.439 59 N N 3.348 122.044 118.700 -0.008 0.000 2.439 59 N HA 0.218 4.958 4.740 -0.000 0.000 0.249 59 N C -1.315 173.953 175.510 -0.403 0.000 1.003 59 N CA -0.218 52.748 53.050 -0.140 0.000 0.942 59 N CB 0.736 39.187 38.487 -0.061 0.000 1.115 59 N HN 0.552 nan 8.380 nan 0.000 0.505 60 H N 3.682 122.441 119.070 -0.518 0.000 3.079 60 H HA 0.231 4.787 4.556 -0.000 0.000 0.356 60 H C -2.280 172.845 175.328 -0.339 0.000 1.221 60 H CA -1.123 54.541 56.048 -0.640 0.000 1.185 60 H CB 2.452 31.573 29.762 -1.067 0.000 1.882 60 H HN 0.340 nan 8.280 nan 0.000 0.543 61 P HA -0.044 nan 4.420 nan 0.000 0.219 61 P C 0.031 177.296 177.300 -0.059 0.000 1.146 61 P CA 1.340 64.273 63.100 -0.278 0.000 0.808 61 P CB 0.278 31.764 31.700 -0.356 0.000 0.779 62 N N -1.104 117.719 118.700 0.205 0.000 2.273 62 N HA 0.235 4.975 4.740 -0.000 0.000 0.231 62 N C -0.277 175.268 175.510 0.058 0.000 1.134 62 N CA -0.078 53.041 53.050 0.114 0.000 0.856 62 N CB 0.203 38.745 38.487 0.091 0.000 1.068 62 N HN 0.122 nan 8.380 nan 0.000 0.510 63 I N 0.524 121.128 120.570 0.056 0.000 2.499 63 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 63 I C -0.183 175.951 176.117 0.028 0.000 1.048 63 I CA -1.152 60.181 61.300 0.055 0.000 1.062 63 I CB 2.231 40.239 38.000 0.013 0.000 1.238 63 I HN -0.185 nan 8.210 nan 0.000 0.426 64 V N 6.852 126.808 119.914 0.070 0.000 2.644 64 V HA -0.039 4.081 4.120 -0.000 0.000 0.305 64 V C 0.381 176.537 176.094 0.102 0.000 1.053 64 V CA 0.487 62.827 62.300 0.066 0.000 1.186 64 V CB 0.794 32.649 31.823 0.053 0.000 0.895 64 V HN 0.739 nan 8.190 nan 0.000 0.490 65 K N 5.628 126.087 120.400 0.099 0.000 2.258 65 K HA 0.376 4.696 4.320 -0.000 0.000 0.284 65 K C -0.721 175.928 176.600 0.082 0.000 1.051 65 K CA -0.759 55.558 56.287 0.051 0.000 0.923 65 K CB 1.012 33.518 32.500 0.010 0.000 1.046 65 K HN 0.653 nan 8.250 nan 0.000 0.474 66 L N 6.753 127.942 121.223 -0.056 0.000 2.283 66 L HA 0.176 4.516 4.340 -0.000 0.000 0.287 66 L C 0.191 176.941 176.870 -0.200 0.000 1.073 66 L CA 0.325 54.988 54.840 -0.296 0.000 0.822 66 L CB 0.582 42.429 42.059 -0.353 0.000 1.186 66 L HN 0.841 nan 8.230 nan 0.000 0.436 67 L N 3.021 124.134 121.223 -0.184 0.000 2.307 67 L HA 0.288 4.628 4.340 -0.000 0.000 0.211 67 L C 0.034 176.861 176.870 -0.071 0.000 1.099 67 L CA 0.363 55.154 54.840 -0.080 0.000 0.816 67 L CB -0.036 42.012 42.059 -0.018 0.000 0.952 67 L HN 0.672 nan 8.230 nan 0.000 0.455 68 D N -2.182 118.146 120.400 -0.120 0.000 2.798 68 D HA 0.302 4.942 4.640 -0.000 0.000 0.265 68 D C -1.586 174.665 176.300 -0.082 0.000 1.223 68 D CA -0.190 53.775 54.000 -0.058 0.000 0.743 68 D CB 2.195 43.011 40.800 0.026 0.000 1.276 68 D HN -0.351 nan 8.370 nan 0.000 0.421 69 V N 2.047 121.947 119.914 -0.023 0.000 2.577 69 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 69 V C -0.506 175.635 176.094 0.080 0.000 1.042 69 V CA -0.592 61.709 62.300 0.002 0.000 0.872 69 V CB 1.606 33.413 31.823 -0.025 0.000 0.998 69 V HN 0.419 nan 8.190 nan 0.000 0.423 70 I N 3.776 124.436 120.570 0.150 0.000 2.382 70 I HA 0.411 4.581 4.170 -0.000 0.000 0.286 70 I C -0.158 176.132 176.117 0.287 0.000 1.002 70 I CA -0.075 61.351 61.300 0.209 0.000 1.135 70 I CB 1.266 39.400 38.000 0.222 0.000 1.288 70 I HN 0.656 nan 8.210 nan 0.000 0.448 71 H N 5.457 124.593 119.070 0.111 0.000 2.736 71 H HA 0.376 4.932 4.556 -0.000 0.000 0.271 71 H C 0.189 175.563 175.328 0.078 0.000 1.184 71 H CA -0.458 55.640 56.048 0.083 0.000 1.378 71 H CB 0.742 30.531 29.762 0.045 0.000 1.428 71 H HN 0.767 nan 8.280 nan 0.000 0.500 72 T N 0.238 114.921 114.554 0.216 0.000 3.225 72 T HA 0.092 4.442 4.350 -0.000 0.000 0.347 72 T C 1.181 175.880 174.700 -0.002 0.000 1.254 72 T CA -0.345 61.805 62.100 0.082 0.000 0.950 72 T CB 0.765 69.712 68.868 0.132 0.000 1.873 72 T HN 0.612 nan 8.240 nan 0.000 0.563 73 E N 0.457 120.662 120.200 0.009 0.000 2.190 73 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 73 E C 1.763 178.386 176.600 0.039 0.000 0.978 73 E CA 0.391 56.784 56.400 -0.011 0.000 0.839 73 E CB 0.076 29.770 29.700 -0.010 0.000 0.787 73 E HN 0.494 nan 8.360 nan 0.000 0.473 74 N N 0.444 119.179 118.700 0.059 0.000 2.397 74 N HA 0.057 4.797 4.740 -0.000 0.000 0.190 74 N C -0.145 175.391 175.510 0.044 0.000 1.099 74 N CA 0.398 53.478 53.050 0.051 0.000 0.876 74 N CB 0.711 39.223 38.487 0.043 0.000 1.143 74 N HN -0.092 nan 8.380 nan 0.000 0.468 75 K N 0.634 121.073 120.400 0.064 0.000 2.259 75 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 75 K C -1.100 175.497 176.600 -0.005 0.000 0.942 75 K CA -0.529 55.731 56.287 -0.045 0.000 0.816 75 K CB 2.363 34.843 32.500 -0.032 0.000 1.155 75 K HN -0.120 nan 8.250 nan 0.000 0.428 76 L N 2.749 123.862 121.223 -0.184 0.000 2.356 76 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 76 L C -1.837 174.874 176.870 -0.264 0.000 0.996 76 L CA -0.391 54.373 54.840 -0.127 0.000 0.822 76 L CB 0.823 42.771 42.059 -0.184 0.000 1.256 76 L HN 0.562 nan 8.230 nan 0.000 0.413 77 Y N 4.998 125.315 120.300 0.028 0.000 2.393 77 Y HA 0.619 5.169 4.550 -0.000 0.000 0.341 77 Y C -0.535 175.349 175.900 -0.026 0.000 0.988 77 Y CA -0.798 57.315 58.100 0.022 0.000 1.078 77 Y CB 1.823 40.305 38.460 0.035 0.000 1.203 77 Y HN 0.353 nan 8.280 nan 0.000 0.453 78 L N 4.397 125.686 121.223 0.110 0.000 2.296 78 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 78 L C -0.835 175.960 176.870 -0.125 0.000 1.023 78 L CA -1.138 53.646 54.840 -0.092 0.000 0.812 78 L CB 1.224 43.190 42.059 -0.155 0.000 1.223 78 L HN 0.319 nan 8.230 nan 0.000 0.421 79 V N 3.706 123.474 119.914 -0.243 0.000 2.350 79 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 79 V C -0.188 175.745 176.094 -0.268 0.000 1.028 79 V CA -0.192 62.001 62.300 -0.178 0.000 0.860 79 V CB 0.851 32.607 31.823 -0.111 0.000 0.990 79 V HN 0.397 nan 8.190 nan 0.000 0.453 80 F N 2.172 122.111 119.950 -0.019 0.000 2.523 80 F HA 0.493 5.019 4.527 -0.000 0.000 0.329 80 F C 0.888 176.696 175.800 0.013 0.000 1.061 80 F CA -1.073 56.923 58.000 -0.005 0.000 0.967 80 F CB 1.173 40.170 39.000 -0.005 0.000 1.218 80 F HN 0.631 nan 8.300 nan 0.000 0.480 81 E N 0.714 121.043 120.200 0.215 0.000 2.438 81 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 81 E C -1.272 175.424 176.600 0.160 0.000 1.103 81 E CA -0.264 56.221 56.400 0.142 0.000 0.959 81 E CB 0.657 30.400 29.700 0.073 0.000 0.958 81 E HN 0.502 nan 8.360 nan 0.000 0.447 82 F N 1.818 121.753 119.950 -0.026 0.000 2.420 82 F HA 0.456 4.983 4.527 -0.000 0.000 0.342 82 F C -1.276 174.411 175.800 -0.189 0.000 1.113 82 F CA -0.871 57.079 58.000 -0.085 0.000 1.059 82 F CB 0.737 39.689 39.000 -0.080 0.000 1.128 82 F HN 0.358 nan 8.300 nan 0.000 0.475 83 L N 4.753 125.283 121.223 -1.155 0.000 2.256 83 L HA 0.395 4.735 4.340 -0.000 0.000 0.261 83 L C 0.298 176.314 176.870 -1.423 0.000 1.022 83 L CA -0.476 53.720 54.840 -1.073 0.000 0.828 83 L CB 1.798 43.541 42.059 -0.527 0.000 1.374 83 L HN 0.673 nan 8.230 nan 0.000 0.436 84 H N -1.450 117.287 119.070 -0.555 0.000 2.520 84 H HA 0.282 4.838 4.556 -0.000 0.000 0.279 84 H C -0.045 175.165 175.328 -0.198 0.000 0.990 84 H CA 0.278 56.139 56.048 -0.311 0.000 1.288 84 H CB 0.612 30.306 29.762 -0.114 0.000 1.446 84 H HN 0.424 nan 8.280 nan 0.000 0.538 85 Q N 0.426 120.153 119.800 -0.123 0.000 2.829 85 Q HA 0.117 4.457 4.340 -0.000 0.000 0.296 85 Q C -1.888 174.041 176.000 -0.118 0.000 0.893 85 Q CA -0.862 54.893 55.803 -0.080 0.000 0.772 85 Q CB 1.617 30.349 28.738 -0.009 0.000 1.489 85 Q HN 0.304 nan 8.270 nan 0.000 0.420 86 D N 0.371 120.726 120.400 -0.075 0.000 2.268 86 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 86 D C 0.675 176.963 176.300 -0.019 0.000 1.008 86 D CA -0.700 53.251 54.000 -0.082 0.000 0.939 86 D CB 1.029 41.782 40.800 -0.079 0.000 1.170 86 D HN 0.460 nan 8.370 nan 0.000 0.468 87 L N 1.160 122.359 121.223 -0.041 0.000 2.131 87 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 87 L C 2.053 178.992 176.870 0.115 0.000 1.092 87 L CA 1.809 56.683 54.840 0.056 0.000 0.759 87 L CB -0.751 41.297 42.059 -0.018 0.000 0.903 87 L HN 0.690 nan 8.230 nan 0.000 0.435 88 K N -0.407 120.022 120.400 0.047 0.000 2.026 88 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 88 K C 2.147 178.789 176.600 0.070 0.000 1.048 88 K CA 1.760 58.080 56.287 0.055 0.000 0.929 88 K CB -0.064 32.451 32.500 0.024 0.000 0.713 88 K HN 0.315 nan 8.250 nan 0.000 0.439 89 K N -0.277 120.165 120.400 0.070 0.000 2.057 89 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 89 K C 2.041 178.717 176.600 0.125 0.000 1.049 89 K CA 1.502 57.834 56.287 0.076 0.000 0.931 89 K CB -0.285 32.254 32.500 0.064 0.000 0.714 89 K HN 0.127 nan 8.250 nan 0.000 0.440 90 F N 1.760 121.711 119.950 0.002 0.000 2.134 90 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 90 F C 2.005 177.824 175.800 0.031 0.000 1.097 90 F CA 1.439 59.450 58.000 0.018 0.000 1.264 90 F CB -0.164 38.864 39.000 0.047 0.000 1.001 90 F HN -0.061 nan 8.300 nan 0.000 0.479 91 M N -0.456 119.144 119.600 -0.001 0.000 2.159 91 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 91 M C 2.015 178.252 176.300 -0.104 0.000 1.063 91 M CA 1.745 56.987 55.300 -0.097 0.000 1.110 91 M CB -0.753 31.863 32.600 0.027 0.000 1.374 91 M HN 0.104 nan 8.290 nan 0.000 0.411 92 D N 0.590 120.967 120.400 -0.039 0.000 2.092 92 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 92 D C 1.894 178.153 176.300 -0.068 0.000 0.994 92 D CA 1.761 55.742 54.000 -0.031 0.000 0.828 92 D CB 0.098 40.900 40.800 0.002 0.000 0.963 92 D HN 0.322 nan 8.370 nan 0.000 0.450 93 A N 0.105 122.874 122.820 -0.085 0.000 2.070 93 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 93 A C 2.197 179.683 177.584 -0.164 0.000 1.159 93 A CA 1.287 53.264 52.037 -0.099 0.000 0.656 93 A CB -0.102 18.857 19.000 -0.070 0.000 0.800 93 A HN 0.140 nan 8.150 nan 0.000 0.453 94 S N -0.573 114.967 115.700 -0.267 0.000 2.575 94 S HA 0.367 4.837 4.470 -0.000 0.000 0.215 94 S C 1.884 176.390 174.600 -0.157 0.000 0.966 94 S CA 0.367 58.399 58.200 -0.280 0.000 0.911 94 S CB 0.094 62.998 63.200 -0.493 0.000 0.780 94 S HN 0.734 nan 8.310 nan 0.000 0.514 95 A N 2.017 124.770 122.820 -0.112 0.000 1.892 95 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 95 A C 2.054 179.601 177.584 -0.062 0.000 1.188 95 A CA 1.574 53.566 52.037 -0.076 0.000 0.631 95 A CB -0.716 18.253 19.000 -0.052 0.000 0.822 95 A HN 0.476 nan 8.150 nan 0.000 0.447 96 L N 0.194 121.387 121.223 -0.051 0.000 2.027 96 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 96 L C 2.708 179.555 176.870 -0.038 0.000 1.074 96 L CA 3.131 57.949 54.840 -0.037 0.000 0.745 96 L CB -0.947 41.097 42.059 -0.023 0.000 0.898 96 L HN 0.572 nan 8.230 nan 0.000 0.433 97 T N -2.844 111.684 114.554 -0.043 0.000 2.937 97 T HA 0.403 4.753 4.350 -0.000 0.000 0.260 97 T C 1.084 175.756 174.700 -0.047 0.000 1.051 97 T CA 0.382 62.461 62.100 -0.035 0.000 1.141 97 T CB -0.832 68.025 68.868 -0.018 0.000 0.879 97 T HN 0.917 nan 8.240 nan 0.000 0.459 98 G N 1.034 109.791 108.800 -0.072 0.000 2.705 98 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 98 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 98 G C -0.668 174.183 174.900 -0.081 0.000 1.285 98 G CA -0.596 44.460 45.100 -0.074 0.000 0.800 98 G HN 0.661 nan 8.290 nan 0.000 0.611 99 I N 2.663 123.188 120.570 -0.076 0.000 2.371 99 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 99 I C -1.647 174.478 176.117 0.013 0.000 1.028 99 I CA -1.847 59.433 61.300 -0.034 0.000 1.345 99 I CB 1.375 39.389 38.000 0.023 0.000 1.407 99 I HN 0.222 nan 8.210 nan 0.000 0.501 100 P HA 0.053 nan 4.420 nan 0.000 0.264 100 P C 0.864 178.179 177.300 0.026 0.000 1.193 100 P CA -0.039 63.071 63.100 0.017 0.000 0.763 100 P CB 0.584 32.292 31.700 0.015 0.000 0.810 101 L N 5.125 126.367 121.223 0.031 0.000 2.089 101 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 101 L C -0.621 176.277 176.870 0.047 0.000 1.079 101 L CA 2.097 56.976 54.840 0.065 0.000 0.758 101 L CB -1.670 40.425 42.059 0.060 0.000 0.891 101 L HN 0.449 nan 8.230 nan 0.000 0.433 102 P HA -0.167 nan 4.420 nan 0.000 0.217 102 P C 1.691 178.960 177.300 -0.052 0.000 1.151 102 P CA 0.934 64.011 63.100 -0.038 0.000 0.828 102 P CB 0.092 31.765 31.700 -0.046 0.000 0.788 103 L N -0.673 120.506 121.223 -0.073 0.000 2.109 103 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 103 L C 2.127 178.872 176.870 -0.209 0.000 1.086 103 L CA 1.552 56.263 54.840 -0.215 0.000 0.760 103 L CB -1.149 40.777 42.059 -0.222 0.000 0.910 103 L HN -0.134 nan 8.230 nan 0.000 0.437 104 I N -0.491 120.088 120.570 0.015 0.000 2.208 104 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 104 I C 2.529 178.805 176.117 0.265 0.000 1.097 104 I CA 1.619 63.038 61.300 0.199 0.000 1.363 104 I CB -0.441 37.735 38.000 0.293 0.000 1.051 104 I HN 0.314 nan 8.210 nan 0.000 0.413 105 K N 0.615 121.141 120.400 0.210 0.000 2.057 105 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 105 K C 2.386 179.156 176.600 0.284 0.000 1.050 105 K CA 1.711 58.138 56.287 0.234 0.000 0.935 105 K CB -0.097 32.362 32.500 -0.069 0.000 0.715 105 K HN 0.110 nan 8.250 nan 0.000 0.439 106 S N -0.458 115.323 115.700 0.135 0.000 2.359 106 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 106 S C 1.925 176.726 174.600 0.335 0.000 1.035 106 S CA 1.116 59.419 58.200 0.173 0.000 1.018 106 S CB -0.380 62.832 63.200 0.020 0.000 0.876 106 S HN 0.389 nan 8.310 nan 0.000 0.448 107 Y N 1.130 121.528 120.300 0.165 0.000 2.163 107 Y HA 0.012 4.562 4.550 -0.000 0.000 0.288 107 Y C 2.341 178.309 175.900 0.113 0.000 1.136 107 Y CA 0.674 58.844 58.100 0.117 0.000 1.147 107 Y CB -1.351 37.177 38.460 0.113 0.000 0.987 107 Y HN 0.312 nan 8.280 nan 0.000 0.509 108 L N -0.668 120.753 121.223 0.330 0.000 2.046 108 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 108 L C 2.246 179.215 176.870 0.165 0.000 1.077 108 L CA 1.485 56.442 54.840 0.195 0.000 0.747 108 L CB -1.211 40.890 42.059 0.070 0.000 0.896 108 L HN 0.119 nan 8.230 nan 0.000 0.432 109 F N 0.472 120.445 119.950 0.038 0.000 2.069 109 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 109 F C 2.491 178.156 175.800 -0.225 0.000 1.113 109 F CA 2.262 60.024 58.000 -0.397 0.000 1.214 109 F CB -0.572 38.259 39.000 -0.281 0.000 0.978 109 F HN 0.251 nan 8.300 nan 0.000 0.474 110 Q N 0.110 119.862 119.800 -0.080 0.000 2.050 110 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 110 Q C 2.402 178.305 176.000 -0.162 0.000 0.980 110 Q CA 2.000 57.713 55.803 -0.150 0.000 0.840 110 Q CB -0.450 28.304 28.738 0.026 0.000 0.898 110 Q HN 0.468 nan 8.270 nan 0.000 0.424 111 L N 0.422 121.586 121.223 -0.099 0.000 2.043 111 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 111 L C 2.336 179.106 176.870 -0.167 0.000 1.075 111 L CA 1.080 55.847 54.840 -0.122 0.000 0.752 111 L CB -0.473 41.536 42.059 -0.083 0.000 0.891 111 L HN 0.277 nan 8.230 nan 0.000 0.432 112 L N -0.909 120.202 121.223 -0.187 0.000 2.131 112 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 112 L C 2.671 179.393 176.870 -0.247 0.000 1.092 112 L CA 1.153 55.873 54.840 -0.200 0.000 0.759 112 L CB -0.374 41.565 42.059 -0.200 0.000 0.903 112 L HN 0.371 nan 8.230 nan 0.000 0.435 113 Q N -0.629 118.977 119.800 -0.323 0.000 2.083 113 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 113 Q C 2.344 178.117 176.000 -0.380 0.000 0.969 113 Q CA 1.288 56.915 55.803 -0.293 0.000 0.838 113 Q CB -0.328 28.242 28.738 -0.280 0.000 0.900 113 Q HN 0.580 nan 8.270 nan 0.000 0.436 114 G N 1.067 109.646 108.800 -0.368 0.000 2.418 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 114 G C 1.362 176.116 174.900 -0.245 0.000 1.158 114 G CA 0.540 45.388 45.100 -0.419 0.000 0.771 114 G HN 0.210 nan 8.290 nan 0.000 0.545 115 L N 1.087 122.175 121.223 -0.226 0.000 2.109 115 L HA 0.284 4.624 4.340 -0.000 0.000 0.207 115 L C 3.035 179.695 176.870 -0.350 0.000 1.086 115 L CA 1.798 56.463 54.840 -0.291 0.000 0.760 115 L CB -0.494 41.382 42.059 -0.304 0.000 0.910 115 L HN 0.224 nan 8.230 nan 0.000 0.437 116 A N -1.217 121.483 122.820 -0.200 0.000 1.930 116 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 116 A C 2.241 179.834 177.584 0.014 0.000 1.175 116 A CA 1.664 53.658 52.037 -0.072 0.000 0.627 116 A CB -1.029 17.948 19.000 -0.039 0.000 0.815 116 A HN 0.496 nan 8.150 nan 0.000 0.443 117 F N 0.117 119.950 119.950 -0.195 0.000 2.146 117 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 117 F C 2.495 178.243 175.800 -0.086 0.000 1.096 117 F CA 1.578 59.474 58.000 -0.174 0.000 1.275 117 F CB -0.452 38.286 39.000 -0.437 0.000 1.008 117 F HN 0.302 nan 8.300 nan 0.000 0.480 118 C N 0.017 119.387 119.300 0.117 0.000 2.393 118 C HA -0.255 4.205 4.460 -0.000 0.000 0.276 118 C C 2.711 177.876 174.990 0.291 0.000 1.215 118 C CA 1.805 60.938 59.018 0.191 0.000 1.743 118 C CB -1.673 26.193 27.740 0.212 0.000 2.044 118 C HN 0.536 nan 8.230 nan 0.000 0.464 119 H N 0.186 119.376 119.070 0.200 0.000 2.428 119 H HA -0.097 4.459 4.556 -0.000 0.000 0.296 119 H C 2.351 177.805 175.328 0.211 0.000 1.062 119 H CA 1.365 57.593 56.048 0.299 0.000 1.350 119 H CB -0.004 29.895 29.762 0.229 0.000 1.403 119 H HN 0.595 nan 8.280 nan 0.000 0.533 120 S N 0.062 115.902 115.700 0.232 0.000 2.562 120 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 120 S C 0.689 175.254 174.600 -0.058 0.000 0.975 120 S CA 0.441 58.690 58.200 0.081 0.000 0.918 120 S CB -0.096 63.128 63.200 0.040 0.000 0.772 120 S HN 0.443 nan 8.310 nan 0.000 0.531 121 H N 1.845 120.798 119.070 -0.195 0.000 2.469 121 H HA 0.385 4.941 4.556 -0.000 0.000 0.286 121 H C 0.412 175.608 175.328 -0.220 0.000 1.106 121 H CA -0.169 55.745 56.048 -0.223 0.000 1.055 121 H CB -0.031 29.578 29.762 -0.255 0.000 1.618 121 H HN 0.500 nan 8.280 nan 0.000 0.559 122 R N -1.565 118.772 120.500 -0.271 0.000 3.405 122 R HA -0.150 4.190 4.340 -0.000 0.000 0.258 122 R C -1.471 174.567 176.300 -0.438 0.000 1.030 122 R CA 0.598 56.123 56.100 -0.958 0.000 0.691 122 R CB -3.264 26.456 30.300 -0.965 0.000 1.093 122 R HN 0.097 nan 8.270 nan 0.000 0.448 123 V N 1.310 121.333 119.914 0.181 0.000 2.417 123 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 123 V C 0.731 177.204 176.094 0.632 0.000 1.024 123 V CA -0.867 61.666 62.300 0.389 0.000 0.861 123 V CB 1.690 33.708 31.823 0.325 0.000 0.985 123 V HN 0.303 nan 8.190 nan 0.000 0.436 124 L N 4.241 125.762 121.223 0.498 0.000 2.292 124 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 124 L C 1.467 178.439 176.870 0.170 0.000 1.065 124 L CA -0.545 54.463 54.840 0.280 0.000 0.806 124 L CB 0.920 43.006 42.059 0.045 0.000 1.175 124 L HN 0.751 nan 8.230 nan 0.000 0.431 125 H N 4.616 123.727 119.070 0.068 0.000 2.284 125 H HA -0.010 4.546 4.556 -0.000 0.000 0.304 125 H C 0.947 176.189 175.328 -0.143 0.000 1.069 125 H CA 1.745 57.700 56.048 -0.156 0.000 1.327 125 H CB 0.525 30.123 29.762 -0.273 0.000 1.387 125 H HN 0.629 nan 8.280 nan 0.000 0.498 126 R N -0.823 119.753 120.500 0.127 0.000 3.653 126 R HA -0.162 4.178 4.340 -0.000 0.000 0.485 126 R C -0.433 175.932 176.300 0.108 0.000 0.840 126 R CA 1.201 57.319 56.100 0.030 0.000 1.409 126 R CB -1.557 28.637 30.300 -0.178 0.000 2.089 126 R HN 0.349 nan 8.270 nan 0.000 0.482 127 D N 0.594 121.163 120.400 0.280 0.000 2.908 127 D HA 0.247 4.887 4.640 -0.000 0.000 0.361 127 D C -0.552 175.789 176.300 0.068 0.000 1.416 127 D CA -0.143 53.963 54.000 0.177 0.000 0.796 127 D CB 0.294 41.156 40.800 0.103 0.000 1.185 127 D HN 0.102 nan 8.370 nan 0.000 0.451 128 L N 2.196 123.364 121.223 -0.092 0.000 2.385 128 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 128 L C 0.532 177.213 176.870 -0.315 0.000 1.106 128 L CA 0.310 54.944 54.840 -0.344 0.000 0.856 128 L CB 0.116 41.984 42.059 -0.318 0.000 1.186 128 L HN 0.067 nan 8.230 nan 0.000 0.453 129 K N 2.709 122.882 120.400 -0.379 0.000 2.556 129 K HA 0.465 4.785 4.320 -0.000 0.000 0.274 129 K C -2.794 173.584 176.600 -0.371 0.000 0.966 129 K CA -1.716 54.220 56.287 -0.586 0.000 0.865 129 K CB 1.811 34.055 32.500 -0.426 0.000 1.444 129 K HN -0.133 nan 8.250 nan 0.000 0.433 130 P HA -0.276 nan 4.420 nan 0.000 0.217 130 P C 0.968 178.202 177.300 -0.109 0.000 1.148 130 P CA 1.634 64.642 63.100 -0.153 0.000 0.828 130 P CB 0.084 31.757 31.700 -0.045 0.000 0.783 131 Q N -1.785 117.956 119.800 -0.097 0.000 2.435 131 Q HA -0.013 4.327 4.340 -0.000 0.000 0.207 131 Q C 0.976 176.914 176.000 -0.102 0.000 0.956 131 Q CA 0.847 56.603 55.803 -0.078 0.000 0.917 131 Q CB -0.685 28.019 28.738 -0.056 0.000 0.997 131 Q HN 0.202 nan 8.270 nan 0.000 0.497 132 N N 0.515 119.138 118.700 -0.128 0.000 2.336 132 N HA 0.204 4.944 4.740 -0.000 0.000 0.189 132 N C -0.578 174.840 175.510 -0.153 0.000 1.113 132 N CA 0.263 53.238 53.050 -0.124 0.000 0.858 132 N CB 0.488 38.910 38.487 -0.108 0.000 0.970 132 N HN 0.246 nan 8.380 nan 0.000 0.471 133 L N 1.258 122.379 121.223 -0.170 0.000 2.296 133 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 133 L C -0.322 176.435 176.870 -0.189 0.000 1.023 133 L CA -0.521 54.206 54.840 -0.188 0.000 0.812 133 L CB 1.512 43.447 42.059 -0.207 0.000 1.223 133 L HN -0.234 nan 8.230 nan 0.000 0.421 134 L N 5.259 126.362 121.223 -0.199 0.000 2.317 134 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 134 L C -0.191 176.527 176.870 -0.253 0.000 1.024 134 L CA -0.675 54.035 54.840 -0.216 0.000 0.810 134 L CB 1.907 43.837 42.059 -0.216 0.000 1.240 134 L HN 0.567 nan 8.230 nan 0.000 0.427 135 I N -0.212 120.204 120.570 -0.257 0.000 2.785 135 I HA 0.644 4.814 4.170 -0.000 0.000 0.302 135 I C -1.010 175.030 176.117 -0.128 0.000 1.069 135 I CA -0.719 60.427 61.300 -0.256 0.000 1.045 135 I CB 2.185 39.957 38.000 -0.381 0.000 1.236 135 I HN 0.601 nan 8.210 nan 0.000 0.429 136 N N 1.249 119.934 118.700 -0.025 0.000 2.619 136 N HA 0.337 5.077 4.740 -0.000 0.000 0.294 136 N C 0.558 176.119 175.510 0.086 0.000 1.279 136 N CA -0.146 53.043 53.050 0.231 0.000 0.867 136 N CB 0.727 39.333 38.487 0.198 0.000 1.329 136 N HN 0.752 nan 8.380 nan 0.000 0.557 137 T N -3.634 110.905 114.554 -0.025 0.000 3.035 137 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 137 T C 0.556 175.233 174.700 -0.039 0.000 1.109 137 T CA 0.936 62.942 62.100 -0.158 0.000 1.119 137 T CB -0.228 68.441 68.868 -0.333 0.000 0.900 137 T HN 0.443 nan 8.240 nan 0.000 0.503 138 E N 1.180 121.392 120.200 0.019 0.000 2.481 138 E HA 0.337 4.687 4.350 -0.000 0.000 0.195 138 E C 1.562 178.186 176.600 0.040 0.000 1.047 138 E CA 0.510 56.928 56.400 0.029 0.000 0.867 138 E CB -0.427 29.298 29.700 0.042 0.000 0.858 138 E HN 0.676 nan 8.360 nan 0.000 0.513 139 G N -0.319 108.516 108.800 0.058 0.000 2.130 139 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 139 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 139 G C 0.298 175.316 174.900 0.196 0.000 0.999 139 G CA 0.022 45.191 45.100 0.115 0.000 0.686 139 G HN 0.496 nan 8.290 nan 0.000 0.515 140 A N -0.385 122.505 122.820 0.116 0.000 2.304 140 A HA 0.881 5.201 4.320 -0.000 0.000 0.301 140 A C 0.033 177.605 177.584 -0.019 0.000 1.132 140 A CA -0.175 51.904 52.037 0.071 0.000 0.819 140 A CB 1.165 20.176 19.000 0.019 0.000 1.094 140 A HN 1.391 nan 8.150 nan 0.000 0.492 141 I N 0.477 120.998 120.570 -0.083 0.000 2.647 141 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 141 I C -1.049 174.974 176.117 -0.157 0.000 1.078 141 I CA -0.668 60.478 61.300 -0.257 0.000 1.048 141 I CB 1.928 39.598 38.000 -0.550 0.000 1.239 141 I HN 0.711 nan 8.210 nan 0.000 0.421 142 K N 7.015 127.318 120.400 -0.162 0.000 2.464 142 K HA 0.527 4.847 4.320 -0.000 0.000 0.253 142 K C -1.421 175.131 176.600 -0.079 0.000 0.933 142 K CA -0.772 55.461 56.287 -0.091 0.000 0.801 142 K CB 2.574 35.034 32.500 -0.066 0.000 1.271 142 K HN 0.505 nan 8.250 nan 0.000 0.430 143 L N 2.363 123.578 121.223 -0.013 0.000 2.410 143 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 143 L C 0.181 177.176 176.870 0.208 0.000 1.152 143 L CA 0.031 54.888 54.840 0.028 0.000 0.855 143 L CB 0.790 42.911 42.059 0.104 0.000 1.129 143 L HN 0.802 nan 8.230 nan 0.000 0.463 144 A N 2.118 125.024 122.820 0.143 0.000 2.552 144 A HA 0.536 4.856 4.320 -0.000 0.000 0.288 144 A C -0.731 176.978 177.584 0.209 0.000 1.193 144 A CA -0.440 51.725 52.037 0.213 0.000 0.713 144 A CB 1.238 20.217 19.000 -0.035 0.000 1.305 144 A HN 0.701 nan 8.150 nan 0.000 0.424 145 D N -1.455 119.039 120.400 0.157 0.000 3.620 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.237 145 D C -0.829 175.480 176.300 0.015 0.000 1.111 145 D CA 0.652 54.704 54.000 0.087 0.000 1.070 145 D CB -0.986 39.817 40.800 0.006 0.000 0.891 145 D HN 0.427 nan 8.370 nan 0.000 0.412 146 F N 0.421 120.319 119.950 -0.087 0.000 2.660 146 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 146 F C 2.235 177.956 175.800 -0.131 0.000 1.132 146 F CA 0.208 58.085 58.000 -0.206 0.000 1.372 146 F CB 0.442 39.382 39.000 -0.099 0.000 1.003 146 F HN 0.351 nan 8.300 nan 0.000 0.524 147 G N 0.176 108.997 108.800 0.034 0.000 2.450 147 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 147 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 147 G C 1.463 176.359 174.900 -0.007 0.000 1.130 147 G CA 0.630 45.745 45.100 0.026 0.000 0.760 147 G HN 0.401 nan 8.290 nan 0.000 0.557 148 L N 0.628 121.808 121.223 -0.071 0.000 2.628 148 L HA 0.385 4.725 4.340 -0.000 0.000 0.229 148 L C 1.458 178.264 176.870 -0.106 0.000 1.137 148 L CA -0.490 54.307 54.840 -0.071 0.000 0.909 148 L CB -0.016 42.001 42.059 -0.070 0.000 1.137 148 L HN 0.199 nan 8.230 nan 0.000 0.470 149 A N 0.956 123.713 122.820 -0.106 0.000 2.425 149 A HA 0.515 4.835 4.320 -0.000 0.000 0.249 149 A C 0.030 177.634 177.584 0.033 0.000 1.084 149 A CA 0.009 52.015 52.037 -0.052 0.000 0.781 149 A CB 0.330 19.394 19.000 0.107 0.000 1.019 149 A HN 0.174 nan 8.150 nan 0.000 0.490 150 R N 0.396 120.934 120.500 0.064 0.000 2.628 150 R HA 0.596 4.936 4.340 -0.000 0.000 0.288 150 R C -0.424 175.981 176.300 0.176 0.000 0.980 150 R CA -0.441 55.714 56.100 0.091 0.000 0.891 150 R CB 1.769 32.099 30.300 0.051 0.000 1.188 150 R HN 0.885 nan 8.270 nan 0.000 0.450 151 A N 2.944 125.840 122.820 0.126 0.000 2.409 151 A HA 0.399 4.718 4.320 -0.000 0.000 0.262 151 A C 0.104 177.775 177.584 0.145 0.000 1.113 151 A CA -0.253 51.835 52.037 0.086 0.000 0.790 151 A CB -0.329 18.675 19.000 0.007 0.000 1.046 151 A HN 0.649 nan 8.150 nan 0.000 0.496 152 F N 1.396 121.358 119.950 0.019 0.000 2.908 152 F HA 0.475 5.002 4.527 -0.000 0.000 0.328 152 F C 1.124 176.914 175.800 -0.016 0.000 1.211 152 F CA -0.596 57.405 58.000 0.002 0.000 1.291 152 F CB -0.355 38.646 39.000 0.002 0.000 0.962 152 F HN 0.480 nan 8.300 nan 0.000 0.505 153 G N 0.720 109.423 108.800 -0.161 0.000 2.442 153 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.219 153 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.219 153 G C 0.441 175.322 174.900 -0.032 0.000 1.141 153 G CA 0.933 45.958 45.100 -0.125 0.000 0.763 153 G HN 0.280 nan 8.290 nan 0.000 0.554 154 V N 1.465 121.381 119.914 0.003 0.000 2.513 154 V HA 0.351 4.471 4.120 -0.000 0.000 0.299 154 V C -2.078 174.035 176.094 0.032 0.000 1.035 154 V CA -1.782 60.521 62.300 0.004 0.000 0.889 154 V CB 2.103 33.927 31.823 0.001 0.000 0.988 154 V HN -0.014 nan 8.190 nan 0.000 0.440 155 P HA 0.053 nan 4.420 nan 0.000 0.264 155 P C -0.695 176.608 177.300 0.004 0.000 1.183 155 P CA 0.108 63.129 63.100 -0.132 0.000 0.763 155 P CB 0.320 31.675 31.700 -0.575 0.000 0.807 156 V N 5.398 125.408 119.914 0.159 0.000 2.406 156 V HA 0.209 4.329 4.120 -0.000 0.000 0.272 156 V C 0.972 177.361 176.094 0.492 0.000 1.043 156 V CA -0.378 62.092 62.300 0.283 0.000 0.915 156 V CB 0.405 32.374 31.823 0.243 0.000 0.988 156 V HN 0.459 nan 8.190 nan 0.000 0.466 157 R N 2.650 123.411 120.500 0.435 0.000 2.490 157 R HA 0.319 4.659 4.340 -0.000 0.000 0.280 157 R C 0.497 177.012 176.300 0.357 0.000 1.077 157 R CA -0.289 56.034 56.100 0.371 0.000 1.065 157 R CB 0.642 31.082 30.300 0.232 0.000 1.003 157 R HN 0.833 nan 8.270 nan 0.000 0.470 158 T N 0.075 114.721 114.554 0.154 0.000 2.870 158 T HA 0.067 4.417 4.350 -0.000 0.000 0.300 158 T C -0.534 174.333 174.700 0.278 0.000 0.989 158 T CA -0.364 61.794 62.100 0.098 0.000 1.139 158 T CB 0.494 69.185 68.868 -0.294 0.000 0.920 158 T HN 0.426 nan 8.240 nan 0.000 0.537 159 Y N 2.456 122.904 120.300 0.248 0.000 2.341 159 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 159 Y C 1.300 177.290 175.900 0.150 0.000 0.965 159 Y CA -1.435 56.775 58.100 0.183 0.000 1.108 159 Y CB 1.595 40.174 38.460 0.197 0.000 1.180 159 Y HN 0.836 nan 8.280 nan 0.000 0.458 160 T N 3.836 118.349 114.554 -0.069 0.000 2.720 160 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 160 T C 1.457 175.846 174.700 -0.519 0.000 1.037 160 T CA 2.211 64.140 62.100 -0.285 0.000 1.144 160 T CB -0.192 68.510 68.868 -0.276 0.000 0.864 160 T HN 0.728 nan 8.240 nan 0.000 0.444 161 H N 0.713 119.211 119.070 -0.953 0.000 2.384 161 H HA 0.174 4.730 4.556 -0.000 0.000 0.300 161 H C 0.853 175.954 175.328 -0.379 0.000 1.057 161 H CA 0.649 56.315 56.048 -0.638 0.000 1.370 161 H CB 0.108 29.481 29.762 -0.648 0.000 1.417 161 H HN 0.395 nan 8.280 nan 0.000 0.527 162 E N 2.184 122.236 120.200 -0.246 0.000 1.892 162 E HA 0.169 4.519 4.350 -0.000 0.000 0.271 162 E C -0.755 175.906 176.600 0.101 0.000 1.146 162 E CA -0.367 56.085 56.400 0.086 0.000 1.096 162 E CB 0.276 30.180 29.700 0.340 0.000 1.155 162 E HN 0.131 nan 8.360 nan 0.000 0.458 163 V N -0.506 119.440 119.914 0.053 0.000 2.876 163 V HA 0.439 4.559 4.120 -0.000 0.000 0.312 163 V C 0.219 176.362 176.094 0.083 0.000 1.085 163 V CA -1.323 61.040 62.300 0.104 0.000 0.945 163 V CB 1.549 33.415 31.823 0.072 0.000 1.017 163 V HN 0.143 nan 8.190 nan 0.000 0.428 164 V N 2.574 122.562 119.914 0.123 0.000 2.872 164 V HA 0.201 4.321 4.120 -0.000 0.000 0.307 164 V C 1.129 177.296 176.094 0.120 0.000 1.072 164 V CA 1.171 63.548 62.300 0.128 0.000 1.148 164 V CB 1.377 33.311 31.823 0.184 0.000 0.954 164 V HN 1.359 nan 8.190 nan 0.000 0.490 165 T N 5.194 119.817 114.554 0.116 0.000 2.939 165 T HA -0.033 4.317 4.350 -0.000 0.000 0.319 165 T C 0.913 175.691 174.700 0.129 0.000 1.082 165 T CA 0.636 62.784 62.100 0.080 0.000 1.133 165 T CB 0.349 69.251 68.868 0.057 0.000 1.019 165 T HN 0.728 nan 8.240 nan 0.000 0.548 166 L N 4.789 126.040 121.223 0.046 0.000 2.042 166 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 166 L C 1.828 178.836 176.870 0.230 0.000 1.076 166 L CA 1.904 56.806 54.840 0.103 0.000 0.749 166 L CB -0.636 41.465 42.059 0.070 0.000 0.893 166 L HN 0.796 nan 8.230 nan 0.000 0.432 167 W N -1.291 119.959 121.300 -0.083 0.000 2.421 167 W HA -0.142 4.518 4.660 -0.000 0.000 0.270 167 W C 1.586 177.898 176.519 -0.346 0.000 1.233 167 W CA 0.703 57.879 57.345 -0.282 0.000 1.226 167 W CB -0.814 28.308 29.460 -0.564 0.000 1.121 167 W HN 0.269 nan 8.180 nan 0.000 0.579 168 Y N -1.190 119.353 120.300 0.404 0.000 2.557 168 Y HA 0.267 4.817 4.550 -0.000 0.000 0.247 168 Y C 1.195 177.344 175.900 0.414 0.000 1.164 168 Y CA -0.878 57.453 58.100 0.385 0.000 1.218 168 Y CB -0.369 38.248 38.460 0.261 0.000 1.210 168 Y HN -0.348 nan 8.280 nan 0.000 0.529 169 R N 1.833 122.560 120.500 0.379 0.000 2.389 169 R HA 0.536 4.876 4.340 -0.000 0.000 0.295 169 R C 0.148 176.446 176.300 -0.003 0.000 1.075 169 R CA -0.070 56.154 56.100 0.207 0.000 1.005 169 R CB 0.459 30.826 30.300 0.112 0.000 0.987 169 R HN 0.211 nan 8.270 nan 0.000 0.452 170 A N 6.032 128.714 122.820 -0.229 0.000 2.332 170 A HA 0.298 4.618 4.320 -0.000 0.000 0.258 170 A C -1.653 175.540 177.584 -0.652 0.000 1.087 170 A CA -1.459 50.025 52.037 -0.921 0.000 0.802 170 A CB 0.283 18.961 19.000 -0.537 0.000 1.042 170 A HN 0.744 nan 8.150 nan 0.000 0.489 171 P HA -0.152 nan 4.420 nan 0.000 0.217 171 P C 0.653 177.977 177.300 0.040 0.000 1.150 171 P CA 1.452 64.385 63.100 -0.278 0.000 0.832 171 P CB 0.103 31.738 31.700 -0.107 0.000 0.787 172 E N 0.381 120.605 120.200 0.040 0.000 2.070 172 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 172 E C 2.208 178.830 176.600 0.037 0.000 1.004 172 E CA 1.232 57.748 56.400 0.194 0.000 0.805 172 E CB -1.109 28.643 29.700 0.086 0.000 0.744 172 E HN 0.297 nan 8.360 nan 0.000 0.451 173 I N 0.479 121.004 120.570 -0.074 0.000 2.179 173 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 173 I C 2.267 178.342 176.117 -0.070 0.000 1.088 173 I CA 0.998 62.229 61.300 -0.115 0.000 1.357 173 I CB -0.332 37.605 38.000 -0.106 0.000 1.051 173 I HN 0.080 nan 8.210 nan 0.000 0.409 174 L N 0.303 121.488 121.223 -0.063 0.000 2.046 174 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 174 L C 2.306 179.175 176.870 -0.001 0.000 1.077 174 L CA 1.349 56.156 54.840 -0.056 0.000 0.747 174 L CB -0.442 41.554 42.059 -0.105 0.000 0.896 174 L HN 0.276 nan 8.230 nan 0.000 0.432 175 L N -0.203 121.056 121.223 0.060 0.000 2.610 175 L HA 0.087 4.427 4.340 -0.000 0.000 0.232 175 L C 1.072 177.973 176.870 0.052 0.000 1.149 175 L CA 0.443 55.349 54.840 0.111 0.000 0.872 175 L CB -0.538 41.615 42.059 0.157 0.000 0.992 175 L HN 0.507 nan 8.230 nan 0.000 0.447 176 G N 0.497 109.300 108.800 0.005 0.000 2.255 176 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.239 176 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.239 176 G C 0.314 175.180 174.900 -0.056 0.000 1.083 176 G CA -0.125 44.956 45.100 -0.032 0.000 0.826 176 G HN 0.431 nan 8.290 nan 0.000 0.493 177 C N -1.141 118.121 119.300 -0.063 0.000 2.705 177 C HA 0.674 5.134 4.460 -0.000 0.000 0.382 177 C C 2.007 176.896 174.990 -0.169 0.000 1.322 177 C CA 0.237 59.209 59.018 -0.076 0.000 2.290 177 C CB 1.230 28.954 27.740 -0.027 0.000 2.650 177 C HN 0.623 nan 8.230 nan 0.000 0.695 178 K N -0.126 120.139 120.400 -0.226 0.000 2.076 178 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 178 K C -0.293 175.948 176.600 -0.599 0.000 1.051 178 K CA 1.085 57.091 56.287 -0.469 0.000 0.949 178 K CB 0.011 32.120 32.500 -0.651 0.000 0.726 178 K HN 0.785 nan 8.250 nan 0.000 0.443 179 Y N -1.047 119.228 120.300 -0.042 0.000 2.499 179 Y HA 0.283 4.833 4.550 -0.000 0.000 0.347 179 Y C -0.630 175.222 175.900 -0.080 0.000 0.987 179 Y CA -1.410 56.681 58.100 -0.015 0.000 1.044 179 Y CB 0.830 39.311 38.460 0.036 0.000 1.245 179 Y HN -0.124 nan 8.280 nan 0.000 0.461 180 Y N 0.997 121.399 120.300 0.170 0.000 2.397 180 Y HA 0.367 4.917 4.550 -0.000 0.000 0.335 180 Y C 0.867 176.751 175.900 -0.028 0.000 1.213 180 Y CA 0.342 58.475 58.100 0.055 0.000 1.391 180 Y CB 0.936 39.415 38.460 0.033 0.000 1.293 180 Y HN 0.614 nan 8.280 nan 0.000 0.557 181 S N -1.367 114.368 115.700 0.058 0.000 2.745 181 S HA 0.261 4.731 4.470 -0.000 0.000 0.306 181 S C 0.804 175.254 174.600 -0.251 0.000 1.137 181 S CA -0.199 57.912 58.200 -0.149 0.000 0.900 181 S CB 1.067 64.211 63.200 -0.094 0.000 1.176 181 S HN 0.712 nan 8.310 nan 0.000 0.520 182 T N -1.710 112.559 114.554 -0.475 0.000 2.977 182 T HA -0.003 4.347 4.350 -0.000 0.000 0.271 182 T C 1.843 176.445 174.700 -0.164 0.000 1.105 182 T CA 1.102 62.829 62.100 -0.622 0.000 1.116 182 T CB -0.905 67.401 68.868 -0.937 0.000 0.878 182 T HN 0.963 nan 8.240 nan 0.000 0.509 183 A N 1.848 124.629 122.820 -0.064 0.000 2.015 183 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 183 A C 2.652 180.323 177.584 0.144 0.000 1.163 183 A CA 1.405 53.474 52.037 0.053 0.000 0.646 183 A CB -0.983 18.026 19.000 0.016 0.000 0.806 183 A HN 0.794 nan 8.150 nan 0.000 0.448 184 V N -2.193 117.799 119.914 0.131 0.000 2.594 184 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 184 V C 1.594 177.847 176.094 0.265 0.000 1.069 184 V CA 2.389 64.810 62.300 0.202 0.000 1.082 184 V CB -0.697 31.268 31.823 0.237 0.000 0.680 184 V HN 0.372 nan 8.190 nan 0.000 0.469 185 D N 0.486 121.026 120.400 0.233 0.000 2.137 185 D HA 0.007 4.647 4.640 -0.000 0.000 0.202 185 D C 2.227 178.650 176.300 0.205 0.000 0.970 185 D CA 1.231 55.366 54.000 0.225 0.000 0.837 185 D CB -0.055 40.922 40.800 0.295 0.000 0.981 185 D HN 0.392 nan 8.370 nan 0.000 0.475 186 I N 0.748 121.457 120.570 0.232 0.000 2.208 186 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 186 I C 2.347 178.586 176.117 0.203 0.000 1.097 186 I CA 0.803 62.215 61.300 0.186 0.000 1.363 186 I CB -0.944 37.165 38.000 0.181 0.000 1.051 186 I HN 0.295 nan 8.210 nan 0.000 0.413 187 W N 1.941 123.301 121.300 0.100 0.000 2.333 187 W HA -0.251 4.409 4.660 -0.000 0.000 0.316 187 W C 2.573 179.189 176.519 0.162 0.000 1.215 187 W CA 1.967 59.382 57.345 0.117 0.000 1.278 187 W CB -0.355 29.166 29.460 0.100 0.000 1.154 187 W HN 0.095 nan 8.180 nan 0.000 0.486 188 S N 1.215 117.132 115.700 0.362 0.000 2.383 188 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 188 S C 1.713 176.382 174.600 0.116 0.000 1.030 188 S CA 1.514 59.886 58.200 0.286 0.000 1.002 188 S CB -0.723 62.611 63.200 0.224 0.000 0.829 188 S HN 0.132 nan 8.310 nan 0.000 0.467 189 L N 1.731 122.993 121.223 0.065 0.000 2.017 189 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 189 L C 2.538 179.445 176.870 0.060 0.000 1.073 189 L CA 1.802 56.660 54.840 0.031 0.000 0.745 189 L CB -1.490 40.578 42.059 0.015 0.000 0.894 189 L HN 0.367 nan 8.230 nan 0.000 0.432 190 G N -1.527 107.282 108.800 0.016 0.000 2.476 190 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 190 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 190 G C 1.709 176.573 174.900 -0.059 0.000 1.164 190 G CA 1.160 46.255 45.100 -0.009 0.000 0.768 190 G HN 0.497 nan 8.290 nan 0.000 0.560 191 C N 0.209 119.437 119.300 -0.120 0.000 2.413 191 C HA 0.030 4.490 4.460 -0.000 0.000 0.276 191 C C 2.845 177.892 174.990 0.095 0.000 1.248 191 C CA 0.583 59.575 59.018 -0.044 0.000 1.742 191 C CB -0.927 26.916 27.740 0.173 0.000 2.017 191 C HN 0.484 nan 8.230 nan 0.000 0.481 192 I N -0.311 120.353 120.570 0.157 0.000 2.439 192 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 192 I C 2.371 178.587 176.117 0.165 0.000 1.139 192 I CA 1.079 62.468 61.300 0.148 0.000 1.438 192 I CB -0.497 37.528 38.000 0.042 0.000 1.085 192 I HN 0.247 nan 8.210 nan 0.000 0.427 193 F N 2.399 122.337 119.950 -0.020 0.000 2.075 193 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 193 F C 2.487 178.247 175.800 -0.068 0.000 1.113 193 F CA 1.420 59.406 58.000 -0.023 0.000 1.218 193 F CB -0.881 38.085 39.000 -0.056 0.000 0.984 193 F HN 0.023 nan 8.300 nan 0.000 0.472 194 A N -0.080 122.574 122.820 -0.277 0.000 1.908 194 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 194 A C 2.285 179.694 177.584 -0.293 0.000 1.181 194 A CA 1.880 53.643 52.037 -0.456 0.000 0.627 194 A CB -1.114 17.611 19.000 -0.458 0.000 0.818 194 A HN 0.600 nan 8.150 nan 0.000 0.445 195 E N -0.717 119.392 120.200 -0.153 0.000 2.106 195 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 195 E C 2.030 178.600 176.600 -0.050 0.000 0.984 195 E CA 1.238 57.583 56.400 -0.091 0.000 0.806 195 E CB -0.193 29.523 29.700 0.026 0.000 0.750 195 E HN 0.659 nan 8.360 nan 0.000 0.458 196 M N -0.066 119.539 119.600 0.009 0.000 2.229 196 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 196 M C 2.189 178.482 176.300 -0.013 0.000 1.063 196 M CA 0.835 56.167 55.300 0.052 0.000 1.114 196 M CB 0.150 32.857 32.600 0.178 0.000 1.387 196 M HN 0.098 nan 8.290 nan 0.000 0.420 197 V N -0.049 119.802 119.914 -0.104 0.000 2.379 197 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 197 V C 2.420 178.423 176.094 -0.152 0.000 1.044 197 V CA 2.218 64.425 62.300 -0.154 0.000 1.036 197 V CB -0.776 30.848 31.823 -0.332 0.000 0.664 197 V HN 0.614 nan 8.190 nan 0.000 0.453 198 T N -3.672 110.775 114.554 -0.178 0.000 3.022 198 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 198 T C 1.113 175.733 174.700 -0.134 0.000 1.060 198 T CA 0.155 62.151 62.100 -0.173 0.000 1.013 198 T CB 0.071 68.802 68.868 -0.228 0.000 0.982 198 T HN 0.438 nan 8.240 nan 0.000 0.508 199 R N 0.457 120.891 120.500 -0.109 0.000 3.954 199 R HA -0.153 4.187 4.340 -0.000 0.000 0.422 199 R C -0.362 175.884 176.300 -0.089 0.000 1.091 199 R CA 1.277 57.326 56.100 -0.085 0.000 1.168 199 R CB -1.884 28.368 30.300 -0.080 0.000 1.752 199 R HN 0.743 nan 8.270 nan 0.000 0.547 200 R N -0.632 119.792 120.500 -0.126 0.000 2.725 200 R HA 0.773 5.113 4.340 -0.000 0.000 0.277 200 R C -0.557 175.620 176.300 -0.205 0.000 0.987 200 R CA -0.373 55.635 56.100 -0.152 0.000 0.901 200 R CB 1.484 31.676 30.300 -0.181 0.000 1.207 200 R HN 0.067 nan 8.270 nan 0.000 0.463 201 A N 2.922 125.600 122.820 -0.238 0.000 2.540 201 A HA 0.068 4.388 4.320 -0.000 0.000 0.239 201 A C 0.931 178.227 177.584 -0.480 0.000 1.061 201 A CA -0.466 51.364 52.037 -0.345 0.000 0.758 201 A CB 0.099 18.736 19.000 -0.606 0.000 0.991 201 A HN 0.919 nan 8.150 nan 0.000 0.502 202 L N 0.941 121.839 121.223 -0.541 0.000 2.027 202 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 202 L C -0.088 176.212 176.870 -0.950 0.000 1.074 202 L CA 1.325 55.655 54.840 -0.851 0.000 0.745 202 L CB -0.091 41.301 42.059 -1.111 0.000 0.898 202 L HN 0.744 nan 8.230 nan 0.000 0.433 203 F N 0.184 119.893 119.950 -0.402 0.000 2.660 203 F HA 0.318 4.845 4.527 -0.000 0.000 0.352 203 F C -2.198 173.193 175.800 -0.681 0.000 1.257 203 F CA -2.625 55.143 58.000 -0.386 0.000 1.200 203 F CB 0.408 39.303 39.000 -0.175 0.000 1.473 203 F HN -0.074 nan 8.300 nan 0.000 0.561 204 P HA 0.184 nan 4.420 nan 0.000 0.238 204 P C 0.507 177.469 177.300 -0.564 0.000 1.794 204 P CA 0.242 62.350 63.100 -1.653 0.000 1.088 204 P CB 0.624 31.447 31.700 -1.463 0.000 1.923 205 G N 1.934 110.634 108.800 -0.168 0.000 2.503 205 G HA2 0.095 4.055 3.960 -0.000 0.000 0.257 205 G HA3 0.095 4.055 3.960 -0.000 0.000 0.257 205 G C 0.446 175.500 174.900 0.258 0.000 1.214 205 G CA -0.354 44.796 45.100 0.084 0.000 0.839 205 G HN 0.211 nan 8.290 nan 0.000 0.559 206 D N -0.879 119.591 120.400 0.118 0.000 2.327 206 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 206 D C 1.343 177.669 176.300 0.044 0.000 0.989 206 D CA 1.085 55.146 54.000 0.101 0.000 0.873 206 D CB 0.562 41.396 40.800 0.057 0.000 0.955 206 D HN 0.475 nan 8.370 nan 0.000 0.515 207 S N -1.198 114.507 115.700 0.007 0.000 2.643 207 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 207 S C 0.674 175.229 174.600 -0.076 0.000 1.166 207 S CA -0.797 57.380 58.200 -0.038 0.000 0.815 207 S CB 2.192 65.357 63.200 -0.058 0.000 1.139 207 S HN -0.179 nan 8.310 nan 0.000 0.472 208 E N -0.082 120.061 120.200 -0.095 0.000 2.038 208 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 208 E C 1.658 178.126 176.600 -0.220 0.000 1.000 208 E CA 1.586 57.911 56.400 -0.125 0.000 0.803 208 E CB -0.299 29.336 29.700 -0.107 0.000 0.750 208 E HN 0.565 nan 8.360 nan 0.000 0.448 209 I N 1.638 122.047 120.570 -0.269 0.000 2.439 209 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 209 I C 1.809 177.540 176.117 -0.643 0.000 1.139 209 I CA 1.437 62.436 61.300 -0.502 0.000 1.438 209 I CB -0.141 37.594 38.000 -0.442 0.000 1.085 209 I HN -0.033 nan 8.210 nan 0.000 0.427 210 D N -0.500 119.697 120.400 -0.339 0.000 2.123 210 D HA -0.251 4.389 4.640 -0.000 0.000 0.200 210 D C 2.150 178.337 176.300 -0.188 0.000 0.976 210 D CA 1.187 55.061 54.000 -0.210 0.000 0.831 210 D CB -0.100 40.650 40.800 -0.083 0.000 0.974 210 D HN 0.338 nan 8.370 nan 0.000 0.469 211 Q N -0.182 119.516 119.800 -0.170 0.000 2.061 211 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 211 Q C 2.067 177.894 176.000 -0.288 0.000 0.984 211 Q CA 1.283 56.998 55.803 -0.148 0.000 0.846 211 Q CB -0.716 27.975 28.738 -0.079 0.000 0.902 211 Q HN 0.378 nan 8.270 nan 0.000 0.421 212 L N -0.600 120.376 121.223 -0.412 0.000 2.012 212 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 212 L C 1.971 178.371 176.870 -0.783 0.000 1.073 212 L CA 1.763 56.203 54.840 -0.666 0.000 0.748 212 L CB -0.734 40.885 42.059 -0.734 0.000 0.891 212 L HN 0.269 nan 8.230 nan 0.000 0.431 213 F N 0.025 119.588 119.950 -0.645 0.000 2.186 213 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 213 F C 2.662 178.158 175.800 -0.506 0.000 1.090 213 F CA 0.994 58.689 58.000 -0.509 0.000 1.307 213 F CB -1.020 37.840 39.000 -0.234 0.000 1.019 213 F HN 0.123 nan 8.300 nan 0.000 0.489 214 R N 0.143 120.540 120.500 -0.172 0.000 2.105 214 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 214 R C 2.232 178.471 176.300 -0.103 0.000 1.135 214 R CA 1.451 57.470 56.100 -0.135 0.000 0.967 214 R CB -0.499 29.774 30.300 -0.044 0.000 0.861 214 R HN 0.283 nan 8.270 nan 0.000 0.442 215 I N -0.135 120.231 120.570 -0.340 0.000 2.252 215 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 215 I C 1.782 177.949 176.117 0.083 0.000 1.102 215 I CA 1.041 62.047 61.300 -0.491 0.000 1.385 215 I CB -0.279 37.372 38.000 -0.582 0.000 1.064 215 I HN 0.031 nan 8.210 nan 0.000 0.414 216 F N 1.247 121.201 119.950 0.006 0.000 2.134 216 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 216 F C 2.686 178.464 175.800 -0.036 0.000 1.097 216 F CA 1.196 59.265 58.000 0.116 0.000 1.264 216 F CB -1.157 37.953 39.000 0.183 0.000 1.001 216 F HN -0.020 nan 8.300 nan 0.000 0.479 217 R N -0.650 119.700 120.500 -0.249 0.000 2.120 217 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 217 R C 2.031 178.277 176.300 -0.091 0.000 1.123 217 R CA 1.814 57.601 56.100 -0.522 0.000 0.975 217 R CB -0.341 29.513 30.300 -0.744 0.000 0.866 217 R HN 0.218 nan 8.270 nan 0.000 0.446 218 T N 0.205 114.801 114.554 0.071 0.000 2.901 218 T HA 0.078 4.428 4.350 -0.000 0.000 0.252 218 T C 1.502 176.348 174.700 0.242 0.000 1.035 218 T CA 0.663 62.860 62.100 0.161 0.000 1.142 218 T CB 0.192 69.236 68.868 0.293 0.000 0.869 218 T HN 0.114 nan 8.240 nan 0.000 0.442 219 L N 0.381 121.796 121.223 0.321 0.000 2.640 219 L HA 0.404 4.744 4.340 -0.000 0.000 0.230 219 L C 1.078 178.200 176.870 0.420 0.000 1.123 219 L CA -0.291 54.761 54.840 0.353 0.000 0.900 219 L CB -0.129 42.084 42.059 0.256 0.000 1.146 219 L HN 0.433 nan 8.230 nan 0.000 0.484 220 G N 0.197 109.228 108.800 0.384 0.000 2.692 220 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 220 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 220 G C -0.335 174.717 174.900 0.254 0.000 1.243 220 G CA -0.880 44.409 45.100 0.316 0.000 0.782 220 G HN -0.076 nan 8.290 nan 0.000 0.625 221 T N 4.662 119.250 114.554 0.056 0.000 2.737 221 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 221 T C -1.337 173.141 174.700 -0.369 0.000 0.922 221 T CA -0.124 61.745 62.100 -0.385 0.000 1.079 221 T CB 1.219 69.892 68.868 -0.325 0.000 0.892 221 T HN 0.650 nan 8.240 nan 0.000 0.514 222 P HA 0.227 nan 4.420 nan 0.000 0.269 222 P C -0.793 176.367 177.300 -0.233 0.000 1.215 222 P CA -0.248 62.576 63.100 -0.460 0.000 0.780 222 P CB 0.705 32.021 31.700 -0.640 0.000 0.898 223 D N -0.504 119.817 120.400 -0.131 0.000 2.758 223 D HA 0.179 4.819 4.640 -0.000 0.000 0.279 223 D C 0.792 177.032 176.300 -0.101 0.000 1.111 223 D CA -0.574 53.352 54.000 -0.122 0.000 1.109 223 D CB 0.123 40.881 40.800 -0.070 0.000 1.428 223 D HN 0.103 nan 8.370 nan 0.000 0.586 224 E N -0.547 119.585 120.200 -0.113 0.000 2.265 224 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 224 E C 1.942 178.540 176.600 -0.003 0.000 0.996 224 E CA 0.600 56.947 56.400 -0.090 0.000 0.832 224 E CB -0.071 29.570 29.700 -0.098 0.000 0.756 224 E HN 0.354 nan 8.360 nan 0.000 0.491 225 V N 0.452 120.374 119.914 0.012 0.000 2.407 225 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 225 V C 2.470 178.622 176.094 0.097 0.000 1.041 225 V CA 0.974 63.302 62.300 0.045 0.000 1.040 225 V CB -0.324 31.517 31.823 0.030 0.000 0.671 225 V HN 0.054 nan 8.190 nan 0.000 0.455 226 V N -1.814 118.164 119.914 0.108 0.000 2.427 226 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 226 V C 0.812 177.102 176.094 0.327 0.000 1.051 226 V CA 1.264 63.668 62.300 0.174 0.000 1.048 226 V CB -0.208 31.698 31.823 0.138 0.000 0.666 226 V HN 0.745 nan 8.190 nan 0.000 0.456 227 W N 1.547 122.871 121.300 0.040 0.000 2.362 227 W HA 0.435 5.095 4.660 -0.000 0.000 0.286 227 W C -3.326 173.186 176.519 -0.011 0.000 1.036 227 W CA -3.347 54.032 57.345 0.057 0.000 1.236 227 W CB 0.574 30.063 29.460 0.047 0.000 1.142 227 W HN 0.044 nan 8.180 nan 0.000 0.317 228 P HA 0.269 nan 4.420 nan 0.000 0.261 228 P C 0.876 178.165 177.300 -0.018 0.000 1.203 228 P CA 2.382 65.526 63.100 0.074 0.000 0.767 228 P CB 0.645 32.402 31.700 0.095 0.000 0.785 229 G N 1.634 110.316 108.800 -0.197 0.000 2.284 229 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.201 229 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.201 229 G C 0.956 175.539 174.900 -0.528 0.000 0.998 229 G CA 0.087 45.024 45.100 -0.272 0.000 0.651 229 G HN 0.330 nan 8.290 nan 0.000 0.489 230 V N 2.113 121.525 119.914 -0.836 0.000 2.324 230 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 230 V C 3.153 178.639 176.094 -1.013 0.000 1.060 230 V CA 3.332 64.957 62.300 -1.125 0.000 1.042 230 V CB -1.424 29.748 31.823 -1.086 0.000 0.650 230 V HN 0.930 nan 8.190 nan 0.000 0.450 231 T N -2.916 111.038 114.554 -1.000 0.000 3.035 231 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 231 T C 1.701 176.097 174.700 -0.507 0.000 1.109 231 T CA 1.390 62.761 62.100 -1.216 0.000 1.119 231 T CB -0.174 68.299 68.868 -0.658 0.000 0.900 231 T HN 0.432 nan 8.240 nan 0.000 0.503 232 S N 0.761 116.238 115.700 -0.373 0.000 2.503 232 S HA 0.366 4.836 4.470 -0.000 0.000 0.217 232 S C 0.885 175.403 174.600 -0.136 0.000 0.999 232 S CA -0.186 57.901 58.200 -0.189 0.000 0.914 232 S CB -0.282 62.823 63.200 -0.158 0.000 0.782 232 S HN 0.515 nan 8.310 nan 0.000 0.520 233 M N 1.986 121.475 119.600 -0.184 0.000 2.252 233 M HA 0.076 4.556 4.480 -0.000 0.000 0.329 233 M C -1.667 174.629 176.300 -0.008 0.000 1.101 233 M CA -1.202 54.038 55.300 -0.100 0.000 1.117 233 M CB -0.446 32.069 32.600 -0.141 0.000 1.563 233 M HN -0.112 nan 8.290 nan 0.000 0.445 234 P HA -0.174 nan 4.420 nan 0.000 0.214 234 P C 0.329 177.644 177.300 0.024 0.000 1.163 234 P CA 1.492 64.590 63.100 -0.002 0.000 0.889 234 P CB 0.126 31.816 31.700 -0.018 0.000 0.790 235 D N -3.114 117.319 120.400 0.055 0.000 2.340 235 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 235 D C 0.252 176.645 176.300 0.155 0.000 1.081 235 D CA -0.184 53.863 54.000 0.077 0.000 0.842 235 D CB -0.502 40.343 40.800 0.074 0.000 0.934 235 D HN 0.238 nan 8.370 nan 0.000 0.511 236 Y N 2.466 122.783 120.300 0.028 0.000 2.526 236 Y HA 0.046 4.596 4.550 -0.000 0.000 0.330 236 Y C 0.148 175.847 175.900 -0.336 0.000 1.156 236 Y CA 0.057 58.153 58.100 -0.007 0.000 1.419 236 Y CB 0.415 38.838 38.460 -0.061 0.000 1.250 236 Y HN -0.353 nan 8.280 nan 0.000 0.540 237 K N 8.468 127.858 120.400 -1.684 0.000 2.244 237 K HA 0.238 4.558 4.320 -0.000 0.000 0.260 237 K C -2.108 173.529 176.600 -1.604 0.000 0.951 237 K CA -1.906 53.547 56.287 -1.390 0.000 0.826 237 K CB 1.850 33.684 32.500 -1.110 0.000 1.108 237 K HN 0.432 nan 8.250 nan 0.000 0.433 238 P HA -0.126 nan 4.420 nan 0.000 0.230 238 P C 0.676 177.777 177.300 -0.332 0.000 1.158 238 P CA 0.960 63.833 63.100 -0.379 0.000 0.769 238 P CB 0.195 31.820 31.700 -0.125 0.000 0.807 239 S N -1.844 113.620 115.700 -0.393 0.000 2.660 239 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 239 S C 0.415 174.963 174.600 -0.087 0.000 0.948 239 S CA -0.688 57.389 58.200 -0.206 0.000 0.948 239 S CB -1.067 62.046 63.200 -0.146 0.000 0.779 239 S HN -0.218 nan 8.310 nan 0.000 0.487 240 F N 3.419 123.276 119.950 -0.155 0.000 2.518 240 F HA 0.425 4.952 4.527 -0.000 0.000 0.359 240 F C -1.979 173.674 175.800 -0.244 0.000 1.118 240 F CA -2.796 55.152 58.000 -0.086 0.000 1.287 240 F CB -0.616 38.372 39.000 -0.020 0.000 1.132 240 F HN 0.073 nan 8.300 nan 0.000 0.587 241 P HA 0.034 nan 4.420 nan 0.000 0.268 241 P C -0.688 176.273 177.300 -0.565 0.000 1.205 241 P CA -0.308 62.397 63.100 -0.659 0.000 0.771 241 P CB 0.406 31.244 31.700 -1.438 0.000 0.858 242 K N 3.982 124.108 120.400 -0.456 0.000 2.184 242 K HA 0.120 4.440 4.320 -0.000 0.000 0.259 242 K C -0.569 175.878 176.600 -0.254 0.000 1.119 242 K CA -0.456 55.675 56.287 -0.260 0.000 0.991 242 K CB 0.098 32.501 32.500 -0.161 0.000 1.522 242 K HN 0.406 nan 8.250 nan 0.000 0.405 243 W N 1.924 123.185 121.300 -0.066 0.000 2.237 243 W HA 0.345 5.005 4.660 -0.000 0.000 0.335 243 W C 0.393 176.916 176.519 0.006 0.000 1.230 243 W CA -0.888 56.447 57.345 -0.017 0.000 1.253 243 W CB 1.041 30.514 29.460 0.023 0.000 1.129 243 W HN 0.501 nan 8.180 nan 0.000 0.590 244 A N 2.633 125.622 122.820 0.281 0.000 2.295 244 A HA 0.480 4.800 4.320 -0.000 0.000 0.318 244 A C 0.048 177.749 177.584 0.195 0.000 1.134 244 A CA -0.815 51.330 52.037 0.180 0.000 0.827 244 A CB 0.596 19.670 19.000 0.124 0.000 1.136 244 A HN 0.654 nan 8.150 nan 0.000 0.493 245 R N 1.877 122.476 120.500 0.165 0.000 2.404 245 R HA 0.078 4.418 4.340 -0.000 0.000 0.315 245 R C -0.457 175.933 176.300 0.151 0.000 1.032 245 R CA -0.287 55.919 56.100 0.177 0.000 0.992 245 R CB 0.239 30.633 30.300 0.155 0.000 0.959 245 R HN 0.711 nan 8.270 nan 0.000 0.428 246 Q N 2.320 122.213 119.800 0.154 0.000 2.386 246 Q HA -0.083 4.257 4.340 -0.000 0.000 0.282 246 Q C -0.460 175.629 176.000 0.147 0.000 1.050 246 Q CA 0.462 56.336 55.803 0.117 0.000 0.918 246 Q CB 0.455 29.237 28.738 0.073 0.000 1.266 246 Q HN 0.610 nan 8.270 nan 0.000 0.423 247 D N 0.697 121.159 120.400 0.102 0.000 2.417 247 D HA -0.072 4.568 4.640 -0.000 0.000 0.250 247 D C 0.216 176.602 176.300 0.143 0.000 1.166 247 D CA 0.071 54.139 54.000 0.113 0.000 0.881 247 D CB 0.265 41.102 40.800 0.062 0.000 1.164 247 D HN 0.364 nan 8.370 nan 0.000 0.467 248 F N 2.191 122.123 119.950 -0.029 0.000 2.325 248 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 248 F C 2.598 178.354 175.800 -0.074 0.000 1.090 248 F CA 1.293 59.259 58.000 -0.055 0.000 1.392 248 F CB -0.254 38.713 39.000 -0.055 0.000 1.053 248 F HN 0.500 nan 8.300 nan 0.000 0.521 249 S N -0.833 114.912 115.700 0.076 0.000 2.447 249 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 249 S C 1.822 176.379 174.600 -0.071 0.000 1.006 249 S CA 0.872 59.067 58.200 -0.008 0.000 0.957 249 S CB -0.481 62.728 63.200 0.016 0.000 0.773 249 S HN 0.397 nan 8.310 nan 0.000 0.507 250 K N 0.493 120.851 120.400 -0.070 0.000 2.365 250 K HA 0.195 4.515 4.320 -0.000 0.000 0.197 250 K C 1.652 178.150 176.600 -0.170 0.000 1.042 250 K CA 0.635 56.864 56.287 -0.096 0.000 0.987 250 K CB 0.014 32.480 32.500 -0.058 0.000 0.779 250 K HN 0.279 nan 8.250 nan 0.000 0.484 251 V N 0.810 120.566 119.914 -0.262 0.000 2.500 251 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 251 V C 1.025 176.859 176.094 -0.433 0.000 1.039 251 V CA 0.800 62.865 62.300 -0.392 0.000 1.053 251 V CB 0.509 31.968 31.823 -0.607 0.000 0.695 251 V HN 0.101 nan 8.190 nan 0.000 0.463 252 V N -2.799 116.848 119.914 -0.445 0.000 2.320 252 V HA 0.439 4.559 4.120 -0.000 0.000 0.257 252 V C -1.991 173.958 176.094 -0.242 0.000 0.996 252 V CA -1.600 60.475 62.300 -0.374 0.000 0.928 252 V CB 0.502 32.042 31.823 -0.472 0.000 1.169 252 V HN 0.173 nan 8.190 nan 0.000 0.475 253 P HA -0.042 nan 4.420 nan 0.000 0.216 253 P C -1.282 175.960 177.300 -0.096 0.000 1.153 253 P CA 1.916 64.944 63.100 -0.120 0.000 0.858 253 P CB -0.889 30.747 31.700 -0.107 0.000 0.789 254 P HA -0.009 nan 4.420 nan 0.000 0.234 254 P C 0.094 177.363 177.300 -0.052 0.000 1.167 254 P CA 0.572 63.628 63.100 -0.073 0.000 0.763 254 P CB -0.094 31.557 31.700 -0.080 0.000 0.835 255 L N 1.480 122.655 121.223 -0.079 0.000 2.350 255 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 255 L C 0.854 177.728 176.870 0.007 0.000 1.099 255 L CA -0.534 54.280 54.840 -0.043 0.000 0.808 255 L CB 0.220 42.197 42.059 -0.136 0.000 1.149 255 L HN -0.015 nan 8.230 nan 0.000 0.442 256 D N 2.185 122.625 120.400 0.067 0.000 2.398 256 D HA -0.040 4.600 4.640 -0.000 0.000 0.264 256 D C 0.664 177.012 176.300 0.080 0.000 1.263 256 D CA -0.293 53.752 54.000 0.074 0.000 1.037 256 D CB 0.417 41.278 40.800 0.102 0.000 1.101 256 D HN 0.656 nan 8.370 nan 0.000 0.551 257 E N -0.487 119.763 120.200 0.083 0.000 2.051 257 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 257 E C 1.245 177.917 176.600 0.119 0.000 0.991 257 E CA 1.246 57.697 56.400 0.085 0.000 0.799 257 E CB 0.045 29.788 29.700 0.072 0.000 0.748 257 E HN 0.326 nan 8.360 nan 0.000 0.449 258 D N -0.409 120.098 120.400 0.179 0.000 2.117 258 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 258 D C 1.831 178.202 176.300 0.119 0.000 0.987 258 D CA 1.343 55.519 54.000 0.293 0.000 0.829 258 D CB -0.624 40.412 40.800 0.394 0.000 0.961 258 D HN 0.366 nan 8.370 nan 0.000 0.460 259 G N 0.584 109.422 108.800 0.063 0.000 2.422 259 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 259 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 259 G C 1.724 176.519 174.900 -0.175 0.000 1.146 259 G CA 0.276 45.168 45.100 -0.347 0.000 0.769 259 G HN 0.215 nan 8.290 nan 0.000 0.547 260 R N 0.264 120.755 120.500 -0.015 0.000 2.092 260 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 260 R C 2.889 179.223 176.300 0.057 0.000 1.119 260 R CA 1.247 57.415 56.100 0.114 0.000 0.970 260 R CB -0.487 29.910 30.300 0.163 0.000 0.864 260 R HN 0.406 nan 8.270 nan 0.000 0.440 261 S N 1.211 116.923 115.700 0.020 0.000 2.353 261 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 261 S C 1.940 176.520 174.600 -0.033 0.000 1.035 261 S CA 1.277 59.503 58.200 0.043 0.000 1.025 261 S CB -0.225 63.109 63.200 0.223 0.000 0.902 261 S HN 0.236 nan 8.310 nan 0.000 0.440 262 L N 1.410 122.458 121.223 -0.293 0.000 2.017 262 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 262 L C 2.201 178.992 176.870 -0.131 0.000 1.073 262 L CA 1.861 56.428 54.840 -0.455 0.000 0.745 262 L CB -0.971 40.550 42.059 -0.896 0.000 0.894 262 L HN 0.476 nan 8.230 nan 0.000 0.432 263 L N -0.529 120.684 121.223 -0.016 0.000 2.083 263 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 263 L C 2.646 179.585 176.870 0.116 0.000 1.083 263 L CA 2.123 57.043 54.840 0.133 0.000 0.752 263 L CB -0.853 41.292 42.059 0.142 0.000 0.899 263 L HN 0.600 nan 8.230 nan 0.000 0.433 264 S N -1.832 113.870 115.700 0.002 0.000 2.428 264 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 264 S C 1.806 176.357 174.600 -0.082 0.000 1.014 264 S CA 0.786 58.842 58.200 -0.240 0.000 0.957 264 S CB -0.543 62.219 63.200 -0.730 0.000 0.784 264 S HN 0.663 nan 8.310 nan 0.000 0.499 265 Q N 0.506 120.302 119.800 -0.007 0.000 2.172 265 Q HA 0.171 4.511 4.340 -0.000 0.000 0.200 265 Q C 2.118 178.179 176.000 0.101 0.000 0.964 265 Q CA 1.107 56.959 55.803 0.081 0.000 0.855 265 Q CB -0.353 28.444 28.738 0.098 0.000 0.918 265 Q HN 0.603 nan 8.270 nan 0.000 0.444 266 M N -0.049 119.590 119.600 0.064 0.000 2.476 266 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 266 M C 1.207 177.538 176.300 0.051 0.000 1.079 266 M CA 1.017 56.357 55.300 0.067 0.000 1.104 266 M CB 0.248 32.872 32.600 0.040 0.000 1.409 266 M HN 0.175 nan 8.290 nan 0.000 0.467 267 L N -1.061 120.170 121.223 0.014 0.000 2.857 267 L HA 0.164 4.504 4.340 -0.000 0.000 0.249 267 L C 0.659 177.623 176.870 0.156 0.000 1.172 267 L CA -0.409 54.395 54.840 -0.060 0.000 0.980 267 L CB -0.352 41.591 42.059 -0.193 0.000 1.299 267 L HN 0.187 nan 8.230 nan 0.000 0.535 268 H N -0.158 118.945 119.070 0.055 0.000 3.001 268 H HA -0.095 4.461 4.556 -0.000 0.000 0.334 268 H C 0.462 175.784 175.328 -0.009 0.000 1.034 268 H CA 0.792 56.851 56.048 0.018 0.000 1.420 268 H CB 0.773 30.543 29.762 0.012 0.000 1.405 268 H HN 0.052 nan 8.280 nan 0.000 0.593 269 Y N 1.903 122.342 120.300 0.231 0.000 2.133 269 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 269 Y C 1.340 176.764 175.900 -0.792 0.000 1.134 269 Y CA 1.776 59.796 58.100 -0.133 0.000 1.133 269 Y CB -0.162 38.319 38.460 0.035 0.000 0.987 269 Y HN 0.603 nan 8.280 nan 0.000 0.502 270 D N 1.273 121.468 120.400 -0.343 0.000 2.358 270 D HA 0.009 4.649 4.640 -0.000 0.000 0.258 270 D C -1.790 174.223 176.300 -0.479 0.000 1.223 270 D CA -1.978 51.534 54.000 -0.813 0.000 0.886 270 D CB 1.033 41.683 40.800 -0.250 0.000 1.120 270 D HN 0.073 nan 8.370 nan 0.000 0.482 271 P HA -0.120 nan 4.420 nan 0.000 0.222 271 P C 0.761 177.980 177.300 -0.134 0.000 1.147 271 P CA 0.652 63.632 63.100 -0.199 0.000 0.790 271 P CB 0.383 32.011 31.700 -0.120 0.000 0.780 272 N N 0.134 118.759 118.700 -0.125 0.000 2.309 272 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 272 N C 1.377 176.806 175.510 -0.134 0.000 1.018 272 N CA 1.029 54.029 53.050 -0.082 0.000 0.876 272 N CB -0.072 38.397 38.487 -0.030 0.000 0.972 272 N HN 0.169 nan 8.380 nan 0.000 0.434 273 K N 0.805 121.040 120.400 -0.274 0.000 2.352 273 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 273 K C 0.669 177.056 176.600 -0.354 0.000 1.038 273 K CA -0.145 55.905 56.287 -0.395 0.000 1.023 273 K CB 0.128 32.171 32.500 -0.762 0.000 0.840 273 K HN 0.118 nan 8.250 nan 0.000 0.519 274 R N 1.695 122.041 120.500 -0.256 0.000 2.538 274 R HA 0.040 4.380 4.340 -0.000 0.000 0.282 274 R C 0.283 176.585 176.300 0.004 0.000 1.009 274 R CA 0.007 56.077 56.100 -0.050 0.000 1.063 274 R CB 0.038 30.357 30.300 0.032 0.000 0.945 274 R HN 0.085 nan 8.270 nan 0.000 0.414 275 I N 2.983 123.587 120.570 0.057 0.000 3.045 275 I HA -0.088 4.082 4.170 -0.000 0.000 0.288 275 I C 0.297 176.467 176.117 0.089 0.000 1.238 275 I CA 0.610 61.956 61.300 0.077 0.000 1.396 275 I CB 0.724 38.789 38.000 0.109 0.000 1.355 275 I HN 0.852 nan 8.210 nan 0.000 0.601 276 S N 5.190 120.947 115.700 0.096 0.000 2.687 276 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 276 S C 0.800 175.471 174.600 0.119 0.000 1.170 276 S CA -0.218 58.051 58.200 0.115 0.000 1.008 276 S CB 1.708 64.973 63.200 0.108 0.000 1.026 276 S HN 0.796 nan 8.310 nan 0.000 0.541 277 A N 1.603 124.497 122.820 0.124 0.000 1.877 277 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 277 A C 2.143 179.759 177.584 0.052 0.000 1.186 277 A CA 1.789 53.862 52.037 0.060 0.000 0.620 277 A CB -1.053 17.942 19.000 -0.008 0.000 0.822 277 A HN 0.951 nan 8.150 nan 0.000 0.443 278 K N -0.440 120.003 120.400 0.073 0.000 2.034 278 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 278 K C 2.143 178.795 176.600 0.087 0.000 1.051 278 K CA 1.662 57.989 56.287 0.068 0.000 0.931 278 K CB -0.337 32.211 32.500 0.081 0.000 0.715 278 K HN 0.407 nan 8.250 nan 0.000 0.446 279 A N 0.559 123.443 122.820 0.105 0.000 1.930 279 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 279 A C 2.253 179.949 177.584 0.186 0.000 1.176 279 A CA 1.476 53.590 52.037 0.128 0.000 0.632 279 A CB -0.574 18.495 19.000 0.114 0.000 0.819 279 A HN 0.479 nan 8.150 nan 0.000 0.445 280 A N 0.013 122.946 122.820 0.189 0.000 1.940 280 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 280 A C 2.070 179.887 177.584 0.389 0.000 1.176 280 A CA 1.541 53.745 52.037 0.278 0.000 0.631 280 A CB -0.639 18.485 19.000 0.206 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.446 281 L N -1.117 120.227 121.223 0.202 0.000 2.265 281 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 281 L C 2.761 179.819 176.870 0.314 0.000 1.117 281 L CA 0.795 55.719 54.840 0.140 0.000 0.782 281 L CB -0.292 41.755 42.059 -0.020 0.000 0.914 281 L HN 0.454 nan 8.230 nan 0.000 0.441 282 A N -2.237 120.754 122.820 0.285 0.000 2.169 282 A HA -0.076 4.244 4.320 -0.000 0.000 0.212 282 A C 1.042 178.799 177.584 0.288 0.000 1.153 282 A CA -0.032 52.151 52.037 0.243 0.000 0.756 282 A CB -0.526 18.568 19.000 0.157 0.000 0.813 282 A HN 0.305 nan 8.150 nan 0.000 0.471 283 H N 1.181 120.445 119.070 0.324 0.000 2.897 283 H HA 0.056 4.612 4.556 -0.000 0.000 0.347 283 H C -1.491 173.976 175.328 0.231 0.000 1.068 283 H CA -0.883 55.324 56.048 0.264 0.000 1.426 283 H CB 1.169 31.096 29.762 0.276 0.000 1.410 283 H HN 0.098 nan 8.280 nan 0.000 0.597 284 P HA -0.193 nan 4.420 nan 0.000 0.223 284 P C 1.566 178.988 177.300 0.204 0.000 1.144 284 P CA 0.765 63.914 63.100 0.082 0.000 0.783 284 P CB -0.226 31.448 31.700 -0.043 0.000 0.771 285 F N 0.738 120.867 119.950 0.298 0.000 2.154 285 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 285 F C 1.473 177.082 175.800 -0.319 0.000 1.087 285 F CA 1.459 59.390 58.000 -0.115 0.000 1.274 285 F CB -0.806 37.907 39.000 -0.478 0.000 1.009 285 F HN -0.246 nan 8.300 nan 0.000 0.485 286 F N -0.011 119.938 119.950 -0.001 0.000 2.692 286 F HA 0.119 4.646 4.527 -0.000 0.000 0.303 286 F C 2.063 177.710 175.800 -0.255 0.000 1.114 286 F CA 0.096 57.945 58.000 -0.253 0.000 1.361 286 F CB -0.990 37.926 39.000 -0.138 0.000 1.063 286 F HN -0.018 nan 8.300 nan 0.000 0.550 287 Q N 1.795 121.571 119.800 -0.040 0.000 2.133 287 Q HA -0.265 4.075 4.340 -0.000 0.000 0.208 287 Q C 0.903 176.846 176.000 -0.096 0.000 0.991 287 Q CA 2.500 58.278 55.803 -0.042 0.000 0.867 287 Q CB -0.357 28.359 28.738 -0.036 0.000 0.911 287 Q HN 0.613 nan 8.270 nan 0.000 0.417 288 D N -1.960 118.347 120.400 -0.155 0.000 2.462 288 D HA 0.140 4.780 4.640 -0.000 0.000 0.221 288 D C -0.132 176.059 176.300 -0.182 0.000 1.173 288 D CA -0.311 53.601 54.000 -0.146 0.000 0.831 288 D CB 0.251 40.971 40.800 -0.134 0.000 1.001 288 D HN 0.094 nan 8.370 nan 0.000 0.499 289 V N 1.288 121.055 119.914 -0.245 0.000 2.901 289 V HA 0.313 4.433 4.120 -0.000 0.000 0.307 289 V C 0.400 176.376 176.094 -0.198 0.000 1.084 289 V CA 1.002 63.133 62.300 -0.282 0.000 1.184 289 V CB 0.981 32.470 31.823 -0.558 0.000 0.941 289 V HN 0.621 nan 8.190 nan 0.000 0.493 290 T N 3.052 117.526 114.554 -0.133 0.000 2.696 290 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 290 T C -0.589 174.092 174.700 -0.032 0.000 1.095 290 T CA -0.831 61.226 62.100 -0.072 0.000 1.026 290 T CB 1.599 70.430 68.868 -0.061 0.000 1.390 290 T HN 0.644 nan 8.240 nan 0.000 0.513 291 K N 1.870 122.264 120.400 -0.010 0.000 2.682 291 K HA 0.401 4.721 4.320 -0.000 0.000 0.189 291 K C -2.538 174.057 176.600 -0.009 0.000 1.062 291 K CA -1.811 54.483 56.287 0.012 0.000 0.997 291 K CB 0.169 32.693 32.500 0.040 0.000 1.405 291 K HN 0.396 nan 8.250 nan 0.000 0.588 292 P HA -0.081 nan 4.420 nan 0.000 0.269 292 P C -0.644 176.635 177.300 -0.034 0.000 1.217 292 P CA -0.491 62.585 63.100 -0.041 0.000 0.783 292 P CB 0.626 32.287 31.700 -0.065 0.000 0.898 293 V N -0.798 119.108 119.914 -0.013 0.000 2.472 293 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 293 V C -2.279 173.824 176.094 0.015 0.000 1.037 293 V CA -2.254 60.045 62.300 -0.002 0.000 0.908 293 V CB 0.901 32.729 31.823 0.007 0.000 0.985 293 V HN 0.437 nan 8.190 nan 0.000 0.454 294 P HA 0.158 nan 4.420 nan 0.000 0.272 294 P C -0.658 176.744 177.300 0.170 0.000 1.230 294 P CA -0.087 63.052 63.100 0.065 0.000 0.788 294 P CB 0.331 31.883 31.700 -0.246 0.000 0.949 295 H N 2.807 121.995 119.070 0.197 0.000 2.872 295 H HA 0.258 4.814 4.556 -0.000 0.000 0.273 295 H C -0.499 174.972 175.328 0.239 0.000 1.205 295 H CA -0.552 55.590 56.048 0.157 0.000 1.342 295 H CB -0.173 29.665 29.762 0.125 0.000 1.469 295 H HN 0.258 nan 8.280 nan 0.000 0.487 296 L N 5.568 126.802 121.223 0.018 0.000 2.281 296 L HA 0.213 4.553 4.340 -0.000 0.000 0.285 296 L C 0.452 177.218 176.870 -0.173 0.000 1.074 296 L CA -0.570 54.244 54.840 -0.044 0.000 0.817 296 L CB 0.763 42.789 42.059 -0.054 0.000 1.168 296 L HN 0.558 nan 8.230 nan 0.000 0.434 297 R N 4.117 124.495 120.500 -0.202 0.000 3.710 297 R HA 0.336 4.676 4.340 -0.000 0.000 0.201 297 R C -0.218 176.067 176.300 -0.024 0.000 1.641 297 R CA 0.136 56.150 56.100 -0.143 0.000 1.390 297 R CB -0.467 29.759 30.300 -0.124 0.000 1.341 297 R HN 0.497 nan 8.270 nan 0.000 0.728 298 L N 0.000 121.223 121.223 0.000 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.862 54.840 0.036 0.000 0.813 298 L CB 0.000 42.086 42.059 0.045 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502