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 1p4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTNKPIVLST WNFGLHANVE AWKVLSKGGK ALDAVEKGVR LVEDDPTERS DATA SEQUENCE VGYGGRPDRD GRVTLDACIM DENYNIGSVA CMEHIKNPIS VARAVMEKTP DATA SEQUENCE HVMLVGDGAL EFALSQGFKK ENLLTAESEK EWKEWLKTSQ YKPIVNIENH DATA SEQUENCE NTIGMIALDA QGNLSGACTT SGMAYKMHGR VGDSPIIGAG LFVDNEIGAA DATA SEQUENCE TATGHGEEVI RTVGTHLVVE LMNQGRTPQQ ACKEAVERIV KIVNRRGKNL DATA SEQUENCE KDIQVGFIAL NKKGEYGAYC IQDGFNFAVH DQKGNRLETP GFALK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.718 174.700 0.031 0.000 1.109 1 T CA 0.000 62.114 62.100 0.024 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 T N 1.007 115.582 114.554 0.034 0.000 2.845 2 T HA 0.571 4.920 4.350 -0.001 0.000 0.288 2 T C -0.030 174.706 174.700 0.059 0.000 0.980 2 T CA -0.730 61.396 62.100 0.044 0.000 1.071 2 T CB 1.138 70.029 68.868 0.037 0.000 0.941 2 T HN 0.662 nan 8.240 nan 0.000 0.487 3 N N 2.507 121.254 118.700 0.079 0.000 2.500 3 N HA 0.327 5.067 4.740 -0.001 0.000 0.236 3 N C -0.838 174.745 175.510 0.121 0.000 1.022 3 N CA -0.688 52.425 53.050 0.106 0.000 0.935 3 N CB 0.178 38.743 38.487 0.130 0.000 1.147 3 N HN 0.884 nan 8.380 nan 0.000 0.512 4 K N 1.790 122.257 120.400 0.112 0.000 2.532 4 K HA 0.661 4.980 4.320 -0.001 0.000 0.265 4 K C -3.097 173.568 176.600 0.108 0.000 0.948 4 K CA -1.657 54.695 56.287 0.109 0.000 0.842 4 K CB 1.356 33.893 32.500 0.062 0.000 1.392 4 K HN 0.124 nan 8.250 nan 0.000 0.436 5 P HA 0.415 nan 4.420 nan 0.000 0.276 5 P C -0.998 176.490 177.300 0.313 0.000 1.252 5 P CA -0.693 62.465 63.100 0.096 0.000 0.802 5 P CB 0.681 32.305 31.700 -0.127 0.000 1.035 6 I N -0.429 120.307 120.570 0.277 0.000 2.787 6 I HA 0.525 4.694 4.170 -0.001 0.000 0.294 6 I C -1.901 174.344 176.117 0.213 0.000 1.365 6 I CA -1.006 60.469 61.300 0.292 0.000 1.029 6 I CB 2.038 40.156 38.000 0.197 0.000 1.313 6 I HN 0.173 nan 8.210 nan 0.000 0.431 7 V N 7.650 127.681 119.914 0.195 0.000 2.760 7 V HA 0.678 4.798 4.120 -0.001 0.000 0.309 7 V C -1.750 174.398 176.094 0.091 0.000 1.077 7 V CA -0.318 62.069 62.300 0.145 0.000 0.910 7 V CB 2.108 34.042 31.823 0.184 0.000 1.008 7 V HN 0.644 nan 8.190 nan 0.000 0.424 8 L N 5.386 126.661 121.223 0.086 0.000 2.354 8 L HA 0.913 5.253 4.340 -0.001 0.000 0.269 8 L C -0.175 176.776 176.870 0.135 0.000 1.005 8 L CA 0.127 55.026 54.840 0.099 0.000 0.819 8 L CB 2.403 44.510 42.059 0.079 0.000 1.311 8 L HN 0.921 nan 8.230 nan 0.000 0.423 9 S N -1.280 114.522 115.700 0.171 0.000 2.556 9 S HA 0.728 5.198 4.470 -0.001 0.000 0.271 9 S C -0.530 174.206 174.600 0.225 0.000 1.135 9 S CA -0.701 57.617 58.200 0.197 0.000 0.858 9 S CB 1.495 64.814 63.200 0.198 0.000 1.114 9 S HN 0.655 nan 8.310 nan 0.000 0.468 10 T N -0.425 114.299 114.554 0.283 0.000 2.913 10 T HA 0.527 4.876 4.350 -0.001 0.000 0.297 10 T C -0.140 174.656 174.700 0.160 0.000 1.029 10 T CA -0.229 62.005 62.100 0.224 0.000 1.104 10 T CB -0.701 68.367 68.868 0.333 0.000 0.964 10 T HN 1.043 nan 8.240 nan 0.000 0.532 11 W N 0.557 121.720 121.300 -0.229 0.000 3.078 11 W HA -0.269 4.390 4.660 -0.001 0.000 0.170 11 W C 1.316 177.516 176.519 -0.532 0.000 0.630 11 W CA 0.252 57.276 57.345 -0.535 0.000 0.459 11 W CB -1.032 27.928 29.460 -0.834 0.000 2.859 11 W HN 0.768 nan 8.180 nan 0.000 0.416 12 N N 0.419 118.976 118.700 -0.237 0.000 2.061 12 N HA -0.203 4.537 4.740 -0.001 0.000 0.193 12 N C 1.302 176.698 175.510 -0.191 0.000 1.030 12 N CA 2.482 55.401 53.050 -0.220 0.000 0.856 12 N CB -0.564 37.829 38.487 -0.156 0.000 1.023 12 N HN 0.440 nan 8.380 nan 0.000 0.424 13 F N 0.710 120.660 119.950 0.001 0.000 2.546 13 F HA 0.235 4.762 4.527 -0.001 0.000 0.298 13 F C 2.195 177.955 175.800 -0.067 0.000 1.120 13 F CA 0.072 58.066 58.000 -0.011 0.000 1.456 13 F CB -1.568 37.512 39.000 0.133 0.000 1.088 13 F HN -0.162 nan 8.300 nan 0.000 0.572 14 G N 1.039 110.122 108.800 0.472 0.000 2.470 14 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.220 14 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.220 14 G C 1.575 176.515 174.900 0.065 0.000 1.121 14 G CA 0.832 46.114 45.100 0.304 0.000 0.766 14 G HN 0.426 nan 8.290 nan 0.000 0.553 15 L N 0.470 121.614 121.223 -0.131 0.000 2.027 15 L HA -0.022 4.318 4.340 -0.001 0.000 0.206 15 L C 2.690 179.490 176.870 -0.117 0.000 1.074 15 L CA 1.631 56.345 54.840 -0.210 0.000 0.745 15 L CB -0.505 41.338 42.059 -0.360 0.000 0.898 15 L HN 0.312 nan 8.230 nan 0.000 0.433 16 H N -0.995 118.143 119.070 0.113 0.000 2.395 16 H HA 0.127 4.683 4.556 -0.001 0.000 0.299 16 H C 2.142 177.536 175.328 0.109 0.000 1.070 16 H CA 1.055 57.164 56.048 0.102 0.000 1.356 16 H CB -0.649 29.172 29.762 0.099 0.000 1.401 16 H HN 0.437 nan 8.280 nan 0.000 0.524 17 A N 1.741 124.682 122.820 0.201 0.000 1.933 17 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 17 A C 2.236 179.910 177.584 0.150 0.000 1.175 17 A CA 1.543 53.670 52.037 0.150 0.000 0.628 17 A CB -0.345 18.732 19.000 0.128 0.000 0.814 17 A HN 0.303 nan 8.150 nan 0.000 0.444 18 N N 0.170 118.962 118.700 0.153 0.000 2.166 18 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 18 N C 1.599 177.253 175.510 0.240 0.000 1.019 18 N CA 1.486 54.647 53.050 0.184 0.000 0.856 18 N CB -0.576 38.014 38.487 0.171 0.000 0.993 18 N HN 0.240 nan 8.380 nan 0.000 0.426 19 V N 1.605 121.661 119.914 0.237 0.000 2.332 19 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 19 V C 2.114 178.336 176.094 0.214 0.000 1.055 19 V CA 1.526 63.978 62.300 0.253 0.000 1.038 19 V CB -0.360 31.586 31.823 0.204 0.000 0.651 19 V HN 0.281 nan 8.190 nan 0.000 0.450 20 E N 0.358 120.657 120.200 0.164 0.000 2.072 20 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 20 E C 2.359 179.023 176.600 0.106 0.000 0.985 20 E CA 1.462 57.934 56.400 0.119 0.000 0.801 20 E CB -0.595 29.162 29.700 0.095 0.000 0.750 20 E HN 0.575 nan 8.360 nan 0.000 0.452 21 A N 1.190 124.083 122.820 0.123 0.000 1.930 21 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 21 A C 2.014 179.651 177.584 0.088 0.000 1.175 21 A CA 0.937 53.032 52.037 0.096 0.000 0.627 21 A CB -1.042 18.028 19.000 0.117 0.000 0.815 21 A HN 0.451 nan 8.150 nan 0.000 0.443 22 W N 0.989 122.221 121.300 -0.114 0.000 2.425 22 W HA -0.128 4.532 4.660 -0.001 0.000 0.277 22 W C 1.642 178.093 176.519 -0.113 0.000 1.231 22 W CA 1.600 58.815 57.345 -0.217 0.000 1.248 22 W CB -0.055 29.125 29.460 -0.466 0.000 1.117 22 W HN 0.354 nan 8.180 nan 0.000 0.568 23 K N -0.266 120.154 120.400 0.034 0.000 2.152 23 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 23 K C 1.706 178.237 176.600 -0.115 0.000 1.048 23 K CA 1.519 57.790 56.287 -0.026 0.000 0.933 23 K CB -0.288 32.229 32.500 0.029 0.000 0.721 23 K HN 0.057 nan 8.250 nan 0.000 0.447 24 V N 1.205 121.047 119.914 -0.119 0.000 2.374 24 V HA -0.141 3.979 4.120 -0.001 0.000 0.241 24 V C 2.107 178.059 176.094 -0.237 0.000 1.034 24 V CA 1.131 63.351 62.300 -0.134 0.000 1.037 24 V CB -0.302 31.474 31.823 -0.078 0.000 0.682 24 V HN 0.215 nan 8.190 nan 0.000 0.463 25 L N 1.179 122.209 121.223 -0.322 0.000 2.042 25 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 25 L C 2.636 179.081 176.870 -0.707 0.000 1.076 25 L CA 2.000 56.557 54.840 -0.471 0.000 0.749 25 L CB -0.857 40.904 42.059 -0.497 0.000 0.893 25 L HN 0.555 nan 8.230 nan 0.000 0.432 26 S N -1.040 114.044 115.700 -1.027 0.000 2.507 26 S HA -0.071 4.399 4.470 -0.001 0.000 0.235 26 S C 1.549 175.907 174.600 -0.403 0.000 0.988 26 S CA 0.552 58.219 58.200 -0.888 0.000 0.944 26 S CB -0.126 62.517 63.200 -0.928 0.000 0.762 26 S HN 0.301 nan 8.310 nan 0.000 0.526 27 K N 0.794 121.007 120.400 -0.313 0.000 2.397 27 K HA 0.314 4.633 4.320 -0.001 0.000 0.202 27 K C 1.202 177.710 176.600 -0.153 0.000 1.022 27 K CA 0.461 56.640 56.287 -0.180 0.000 1.141 27 K CB -0.055 32.364 32.500 -0.134 0.000 0.857 27 K HN 0.530 nan 8.250 nan 0.000 0.514 28 G N 1.246 109.933 108.800 -0.188 0.000 2.143 28 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 28 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 28 G C 0.544 175.375 174.900 -0.116 0.000 0.991 28 G CA 0.133 45.150 45.100 -0.137 0.000 0.689 28 G HN 0.515 nan 8.290 nan 0.000 0.522 29 G N -0.499 108.222 108.800 -0.132 0.000 2.634 29 G HA2 0.501 4.461 3.960 -0.001 0.000 0.255 29 G HA3 0.501 4.461 3.960 -0.001 0.000 0.255 29 G C 0.287 175.135 174.900 -0.087 0.000 1.205 29 G CA -0.281 44.761 45.100 -0.098 0.000 0.884 29 G HN 0.514 nan 8.290 nan 0.000 0.549 30 K N 0.165 120.528 120.400 -0.062 0.000 2.326 30 K HA 0.333 4.652 4.320 -0.001 0.000 0.275 30 K C 1.373 177.945 176.600 -0.046 0.000 1.018 30 K CA 0.205 56.462 56.287 -0.050 0.000 0.962 30 K CB 1.310 33.789 32.500 -0.036 0.000 0.953 30 K HN 0.417 nan 8.250 nan 0.000 0.475 31 A N 3.149 125.944 122.820 -0.042 0.000 1.940 31 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 31 A C 1.933 179.505 177.584 -0.019 0.000 1.176 31 A CA 1.399 53.418 52.037 -0.030 0.000 0.631 31 A CB -0.436 18.547 19.000 -0.028 0.000 0.814 31 A HN 0.726 nan 8.150 nan 0.000 0.446 32 L N 0.082 121.292 121.223 -0.022 0.000 2.046 32 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 32 L C 1.687 178.556 176.870 -0.001 0.000 1.077 32 L CA 2.500 57.333 54.840 -0.012 0.000 0.747 32 L CB -0.573 41.478 42.059 -0.013 0.000 0.896 32 L HN 0.364 nan 8.230 nan 0.000 0.432 33 D N -0.368 120.027 120.400 -0.008 0.000 2.144 33 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 33 D C 2.153 178.453 176.300 -0.000 0.000 0.978 33 D CA 1.364 55.362 54.000 -0.004 0.000 0.833 33 D CB -0.038 40.753 40.800 -0.015 0.000 0.961 33 D HN 0.501 nan 8.370 nan 0.000 0.470 34 A N 1.189 124.004 122.820 -0.009 0.000 1.877 34 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 34 A C 2.538 180.139 177.584 0.027 0.000 1.186 34 A CA 2.273 54.311 52.037 0.001 0.000 0.620 34 A CB -0.936 18.057 19.000 -0.013 0.000 0.822 34 A HN 0.228 nan 8.150 nan 0.000 0.443 35 V N -1.633 118.298 119.914 0.028 0.000 2.427 35 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 35 V C 2.178 178.296 176.094 0.040 0.000 1.051 35 V CA 2.404 64.729 62.300 0.041 0.000 1.048 35 V CB -0.992 30.853 31.823 0.037 0.000 0.666 35 V HN 0.693 nan 8.190 nan 0.000 0.456 36 E N 1.200 121.420 120.200 0.033 0.000 2.031 36 E HA -0.300 4.049 4.350 -0.001 0.000 0.193 36 E C 2.366 178.989 176.600 0.039 0.000 0.994 36 E CA 1.761 58.184 56.400 0.038 0.000 0.800 36 E CB -0.264 29.459 29.700 0.040 0.000 0.752 36 E HN 0.705 nan 8.360 nan 0.000 0.447 37 K N -0.154 120.266 120.400 0.035 0.000 2.063 37 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 37 K C 2.117 178.743 176.600 0.044 0.000 1.048 37 K CA 1.538 57.847 56.287 0.036 0.000 0.928 37 K CB -0.446 32.071 32.500 0.028 0.000 0.713 37 K HN 0.235 nan 8.250 nan 0.000 0.442 38 G N 0.823 109.654 108.800 0.052 0.000 2.459 38 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 38 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 38 G C 1.499 176.427 174.900 0.047 0.000 1.183 38 G CA 1.356 46.495 45.100 0.065 0.000 0.776 38 G HN 0.333 nan 8.290 nan 0.000 0.552 39 V N -1.367 118.568 119.914 0.035 0.000 2.667 39 V HA 0.090 4.210 4.120 -0.001 0.000 0.252 39 V C 2.511 178.601 176.094 -0.006 0.000 1.065 39 V CA 1.639 63.943 62.300 0.006 0.000 1.083 39 V CB -0.577 31.256 31.823 0.016 0.000 0.692 39 V HN 0.282 nan 8.190 nan 0.000 0.468 40 R N -0.108 120.404 120.500 0.018 0.000 2.127 40 R HA -0.072 4.267 4.340 -0.001 0.000 0.238 40 R C 2.241 178.551 176.300 0.018 0.000 1.134 40 R CA 1.745 57.860 56.100 0.024 0.000 0.975 40 R CB -0.598 29.726 30.300 0.040 0.000 0.865 40 R HN 0.546 nan 8.270 nan 0.000 0.447 41 L N 0.541 121.775 121.223 0.018 0.000 2.042 41 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 41 L C 1.941 178.809 176.870 -0.004 0.000 1.076 41 L CA 1.635 56.488 54.840 0.022 0.000 0.749 41 L CB -0.133 41.953 42.059 0.046 0.000 0.893 41 L HN -0.093 nan 8.230 nan 0.000 0.432 42 V N -0.645 119.232 119.914 -0.061 0.000 2.488 42 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 42 V C 2.400 178.441 176.094 -0.089 0.000 1.046 42 V CA 1.654 63.863 62.300 -0.152 0.000 1.053 42 V CB -0.688 30.906 31.823 -0.381 0.000 0.679 42 V HN 0.468 nan 8.190 nan 0.000 0.458 43 E N 0.319 120.493 120.200 -0.043 0.000 2.077 43 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 43 E C 1.877 178.520 176.600 0.072 0.000 0.989 43 E CA 1.506 57.911 56.400 0.007 0.000 0.800 43 E CB -0.196 29.515 29.700 0.017 0.000 0.746 43 E HN 0.575 nan 8.360 nan 0.000 0.452 44 D N 0.892 121.332 120.400 0.067 0.000 2.219 44 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 44 D C 0.464 176.872 176.300 0.179 0.000 0.970 44 D CA 0.751 54.819 54.000 0.113 0.000 0.851 44 D CB -0.210 40.630 40.800 0.066 0.000 0.943 44 D HN 0.013 nan 8.370 nan 0.000 0.488 45 D N 0.785 121.240 120.400 0.092 0.000 2.344 45 D HA 0.017 4.657 4.640 -0.001 0.000 0.253 45 D C -1.481 174.815 176.300 -0.007 0.000 1.255 45 D CA -1.759 52.274 54.000 0.056 0.000 0.894 45 D CB 1.633 42.441 40.800 0.014 0.000 1.067 45 D HN 0.033 nan 8.370 nan 0.000 0.492 46 P HA -0.125 nan 4.420 nan 0.000 0.225 46 P C 1.116 178.283 177.300 -0.222 0.000 1.148 46 P CA 0.903 63.761 63.100 -0.402 0.000 0.779 46 P CB 0.022 31.320 31.700 -0.670 0.000 0.780 47 T N -4.011 110.479 114.554 -0.106 0.000 3.055 47 T HA 0.003 4.352 4.350 -0.001 0.000 0.265 47 T C 0.896 175.574 174.700 -0.036 0.000 1.111 47 T CA 0.468 62.531 62.100 -0.062 0.000 1.118 47 T CB -0.489 68.364 68.868 -0.025 0.000 0.909 47 T HN -0.088 nan 8.240 nan 0.000 0.501 48 E N 2.111 122.292 120.200 -0.032 0.000 1.941 48 E HA 0.233 4.583 4.350 -0.001 0.000 0.275 48 E C 0.617 177.192 176.600 -0.042 0.000 1.113 48 E CA -0.323 56.077 56.400 -0.001 0.000 0.878 48 E CB 0.664 30.342 29.700 -0.037 0.000 1.070 48 E HN 0.302 nan 8.360 nan 0.000 0.399 49 R N 0.711 121.185 120.500 -0.043 0.000 2.339 49 R HA -0.020 4.319 4.340 -0.001 0.000 0.199 49 R C 1.202 177.461 176.300 -0.068 0.000 1.018 49 R CA 0.292 56.348 56.100 -0.075 0.000 1.036 49 R CB -0.239 30.006 30.300 -0.092 0.000 0.899 49 R HN 0.270 nan 8.270 nan 0.000 0.473 50 S N -1.868 113.814 115.700 -0.029 0.000 2.730 50 S HA 0.254 4.723 4.470 -0.001 0.000 0.244 50 S C 0.145 174.742 174.600 -0.005 0.000 1.022 50 S CA -0.558 57.639 58.200 -0.006 0.000 1.014 50 S CB 0.669 63.889 63.200 0.033 0.000 0.963 50 S HN -0.108 nan 8.310 nan 0.000 0.540 51 V N 1.506 121.400 119.914 -0.034 0.000 2.612 51 V HA 0.727 4.847 4.120 -0.001 0.000 0.301 51 V C 1.096 177.173 176.094 -0.028 0.000 1.059 51 V CA -0.109 62.164 62.300 -0.046 0.000 0.886 51 V CB 0.683 32.438 31.823 -0.113 0.000 1.007 51 V HN 0.614 nan 8.190 nan 0.000 0.426 52 G N 3.972 112.767 108.800 -0.008 0.000 2.652 52 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.318 52 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.318 52 G C 0.013 174.965 174.900 0.087 0.000 1.295 52 G CA 0.914 46.034 45.100 0.034 0.000 0.999 52 G HN 1.305 nan 8.290 nan 0.000 0.548 53 Y N 2.906 123.191 120.300 -0.024 0.000 2.805 53 Y HA 0.302 4.851 4.550 -0.001 0.000 0.331 53 Y C 1.669 177.559 175.900 -0.017 0.000 1.241 53 Y CA 1.273 59.365 58.100 -0.014 0.000 1.546 53 Y CB 0.068 38.526 38.460 -0.003 0.000 1.248 53 Y HN 2.189 nan 8.280 nan 0.000 0.559 54 G N 3.249 111.884 108.800 -0.274 0.000 2.176 54 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.253 54 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.253 54 G C 0.574 175.387 174.900 -0.145 0.000 0.979 54 G CA 0.036 44.942 45.100 -0.323 0.000 0.641 54 G HN 1.291 nan 8.290 nan 0.000 0.530 55 G N 0.009 108.758 108.800 -0.084 0.000 2.441 55 G HA2 0.469 4.428 3.960 -0.001 0.000 0.243 55 G HA3 0.469 4.428 3.960 -0.001 0.000 0.243 55 G C 0.394 175.233 174.900 -0.101 0.000 1.281 55 G CA -0.376 44.676 45.100 -0.080 0.000 0.854 55 G HN 0.554 nan 8.290 nan 0.000 0.560 56 R N 2.938 123.354 120.500 -0.139 0.000 2.489 56 R HA 0.117 4.456 4.340 -0.001 0.000 0.287 56 R C -1.885 174.276 176.300 -0.231 0.000 1.053 56 R CA -0.887 55.090 56.100 -0.205 0.000 1.036 56 R CB 0.642 30.718 30.300 -0.372 0.000 0.966 56 R HN 0.453 nan 8.270 nan 0.000 0.432 57 P HA -0.005 nan 4.420 nan 0.000 0.275 57 P C -0.886 176.279 177.300 -0.225 0.000 1.266 57 P CA -0.428 62.534 63.100 -0.230 0.000 0.793 57 P CB 0.498 31.996 31.700 -0.336 0.000 1.074 58 D N -0.830 119.466 120.400 -0.174 0.000 2.414 58 D HA 0.024 4.663 4.640 -0.001 0.000 0.251 58 D C 1.394 177.692 176.300 -0.005 0.000 1.252 58 D CA -0.524 53.428 54.000 -0.081 0.000 0.999 58 D CB 0.124 40.913 40.800 -0.018 0.000 1.093 58 D HN 0.397 nan 8.370 nan 0.000 0.515 59 R N -0.804 119.771 120.500 0.126 0.000 2.293 59 R HA -0.102 4.238 4.340 -0.001 0.000 0.219 59 R C -0.220 176.398 176.300 0.530 0.000 1.091 59 R CA 1.027 57.363 56.100 0.394 0.000 1.004 59 R CB -0.413 30.160 30.300 0.454 0.000 0.865 59 R HN 0.313 nan 8.270 nan 0.000 0.469 60 D N 0.229 120.736 120.400 0.177 0.000 2.342 60 D HA 0.122 4.762 4.640 -0.001 0.000 0.221 60 D C 0.793 176.882 176.300 -0.352 0.000 1.101 60 D CA 0.750 54.827 54.000 0.129 0.000 0.837 60 D CB 0.896 41.703 40.800 0.011 0.000 0.938 60 D HN 0.512 nan 8.370 nan 0.000 0.508 61 G N 1.700 109.835 108.800 -1.108 0.000 2.148 61 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 61 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 61 G C 0.317 174.768 174.900 -0.747 0.000 0.981 61 G CA -0.298 43.675 45.100 -1.880 0.000 0.670 61 G HN 0.275 nan 8.290 nan 0.000 0.528 62 R N -0.225 120.025 120.500 -0.418 0.000 2.294 62 R HA 0.493 4.833 4.340 -0.001 0.000 0.319 62 R C -0.135 176.062 176.300 -0.172 0.000 0.984 62 R CA -0.683 55.288 56.100 -0.214 0.000 0.861 62 R CB 2.034 32.285 30.300 -0.080 0.000 1.104 62 R HN 0.063 nan 8.270 nan 0.000 0.451 63 V N 3.578 123.399 119.914 -0.154 0.000 2.353 63 V HA 0.133 4.252 4.120 -0.001 0.000 0.264 63 V C 0.418 176.434 176.094 -0.129 0.000 1.049 63 V CA -0.216 62.009 62.300 -0.126 0.000 0.896 63 V CB 0.878 32.654 31.823 -0.079 0.000 1.025 63 V HN 0.856 nan 8.190 nan 0.000 0.475 64 T N 4.587 119.072 114.554 -0.115 0.000 2.792 64 T HA 0.766 5.116 4.350 -0.001 0.000 0.280 64 T C -0.746 173.895 174.700 -0.098 0.000 0.990 64 T CA -0.669 61.361 62.100 -0.117 0.000 0.960 64 T CB 1.137 69.926 68.868 -0.131 0.000 0.939 64 T HN 0.281 nan 8.240 nan 0.000 0.439 65 L N 2.523 123.695 121.223 -0.086 0.000 2.334 65 L HA 0.710 5.049 4.340 -0.001 0.000 0.272 65 L C -0.535 176.300 176.870 -0.060 0.000 1.020 65 L CA -1.162 53.640 54.840 -0.065 0.000 0.812 65 L CB 1.445 43.474 42.059 -0.051 0.000 1.264 65 L HN 0.644 nan 8.230 nan 0.000 0.439 66 D N 1.234 121.607 120.400 -0.044 0.000 2.619 66 D HA 0.789 5.429 4.640 -0.001 0.000 0.241 66 D C -0.887 175.403 176.300 -0.017 0.000 1.087 66 D CA -0.230 53.749 54.000 -0.034 0.000 0.851 66 D CB 2.478 43.260 40.800 -0.030 0.000 1.474 66 D HN 0.682 nan 8.370 nan 0.000 0.478 67 A N 0.328 123.141 122.820 -0.011 0.000 2.605 67 A HA 0.715 5.034 4.320 -0.001 0.000 0.294 67 A C -0.981 176.610 177.584 0.010 0.000 1.062 67 A CA -0.774 51.264 52.037 0.002 0.000 0.682 67 A CB 0.980 19.977 19.000 -0.005 0.000 1.278 67 A HN 0.923 nan 8.150 nan 0.000 0.410 68 C N 0.463 119.777 119.300 0.025 0.000 3.173 68 C HA 0.931 5.390 4.460 -0.001 0.000 0.310 68 C C -0.947 174.063 174.990 0.034 0.000 1.306 68 C CA -0.702 58.334 59.018 0.030 0.000 1.426 68 C CB 0.544 28.308 27.740 0.040 0.000 1.800 68 C HN 1.405 nan 8.230 nan 0.000 0.470 69 I N 2.011 122.599 120.570 0.030 0.000 2.865 69 I HA 0.775 4.945 4.170 -0.001 0.000 0.302 69 I C -1.231 174.893 176.117 0.011 0.000 1.140 69 I CA -1.058 60.257 61.300 0.024 0.000 1.021 69 I CB 2.062 40.079 38.000 0.027 0.000 1.233 69 I HN 1.043 nan 8.210 nan 0.000 0.427 70 M N 6.222 125.816 119.600 -0.011 0.000 2.322 70 M HA 0.332 4.812 4.480 -0.001 0.000 0.286 70 M C -1.805 174.452 176.300 -0.072 0.000 1.111 70 M CA -0.494 54.778 55.300 -0.047 0.000 0.941 70 M CB 1.525 34.075 32.600 -0.083 0.000 1.671 70 M HN 0.684 nan 8.290 nan 0.000 0.470 71 D N 3.008 123.360 120.400 -0.081 0.000 2.539 71 D HA 0.158 4.798 4.640 -0.001 0.000 0.280 71 D C 0.573 176.774 176.300 -0.166 0.000 1.208 71 D CA -0.099 53.845 54.000 -0.093 0.000 1.088 71 D CB 0.250 41.015 40.800 -0.058 0.000 1.149 71 D HN 0.645 nan 8.370 nan 0.000 0.596 72 E N -0.673 119.434 120.200 -0.154 0.000 2.511 72 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 72 E C -0.133 176.281 176.600 -0.310 0.000 1.066 72 E CA 0.405 56.679 56.400 -0.210 0.000 0.871 72 E CB -0.546 29.076 29.700 -0.131 0.000 0.863 72 E HN 0.404 nan 8.360 nan 0.000 0.520 73 N N -0.366 118.175 118.700 -0.264 0.000 2.610 73 N HA 0.083 4.823 4.740 -0.001 0.000 0.307 73 N C -1.185 174.291 175.510 -0.056 0.000 1.813 73 N CA -0.531 52.387 53.050 -0.219 0.000 0.901 73 N CB -0.472 38.010 38.487 -0.008 0.000 1.354 73 N HN 0.073 nan 8.380 nan 0.000 0.491 74 Y N -2.656 117.614 120.300 -0.049 0.000 4.324 74 Y HA -0.360 4.189 4.550 -0.000 0.000 0.224 74 Y C -0.347 175.537 175.900 -0.026 0.000 1.113 74 Y CA 0.307 58.380 58.100 -0.045 0.000 1.887 74 Y CB -2.662 35.789 38.460 -0.015 0.000 1.602 74 Y HN 0.343 nan 8.280 nan 0.000 0.654 75 N N 1.307 120.035 118.700 0.048 0.000 2.499 75 N HA 0.690 5.430 4.740 -0.001 0.000 0.281 75 N C -0.193 175.329 175.510 0.020 0.000 1.098 75 N CA -0.261 52.815 53.050 0.042 0.000 0.979 75 N CB 1.155 39.657 38.487 0.025 0.000 1.121 75 N HN 0.395 nan 8.380 nan 0.000 0.466 76 I N -2.380 118.210 120.570 0.033 0.000 2.865 76 I HA 0.872 5.042 4.170 -0.001 0.000 0.302 76 I C -0.409 175.727 176.117 0.030 0.000 1.140 76 I CA -1.121 60.197 61.300 0.030 0.000 1.021 76 I CB 2.432 40.459 38.000 0.046 0.000 1.233 76 I HN 0.467 nan 8.210 nan 0.000 0.427 77 G N 1.502 110.320 108.800 0.030 0.000 2.719 77 G HA2 0.619 4.579 3.960 -0.001 0.000 0.298 77 G HA3 0.619 4.579 3.960 -0.001 0.000 0.298 77 G C -1.775 173.140 174.900 0.025 0.000 1.411 77 G CA -0.568 44.549 45.100 0.028 0.000 0.991 77 G HN 0.831 nan 8.290 nan 0.000 0.509 78 S N -0.237 115.471 115.700 0.014 0.000 2.537 78 S HA 0.770 5.239 4.470 -0.001 0.000 0.270 78 S C -0.822 173.775 174.600 -0.005 0.000 1.142 78 S CA -0.204 58.001 58.200 0.008 0.000 0.870 78 S CB 1.685 64.892 63.200 0.011 0.000 1.112 78 S HN 1.881 nan 8.310 nan 0.000 0.466 79 V N 0.859 120.766 119.914 -0.011 0.000 2.841 79 V HA 1.062 5.181 4.120 -0.001 0.000 0.310 79 V C -0.292 175.784 176.094 -0.031 0.000 1.090 79 V CA -0.529 61.758 62.300 -0.022 0.000 0.930 79 V CB 0.965 32.772 31.823 -0.027 0.000 1.014 79 V HN 1.433 nan 8.190 nan 0.000 0.425 80 A N 2.141 124.937 122.820 -0.040 0.000 2.449 80 A HA 0.724 5.044 4.320 -0.001 0.000 0.302 80 A C 0.210 177.753 177.584 -0.068 0.000 1.048 80 A CA -0.019 51.987 52.037 -0.051 0.000 0.708 80 A CB 1.361 20.332 19.000 -0.047 0.000 1.274 80 A HN 2.535 nan 8.150 nan 0.000 0.410 81 C N 1.370 120.618 119.300 -0.086 0.000 4.056 81 C HA -0.128 4.331 4.460 -0.001 0.000 0.302 81 C C 0.356 175.286 174.990 -0.099 0.000 1.356 81 C CA 1.245 60.192 59.018 -0.117 0.000 2.074 81 C CB -2.605 25.041 27.740 -0.156 0.000 1.328 81 C HN 0.943 nan 8.230 nan 0.000 0.684 82 M N 1.708 121.256 119.600 -0.086 0.000 2.238 82 M HA 0.560 5.039 4.480 -0.001 0.000 0.350 82 M C 0.091 176.322 176.300 -0.114 0.000 1.138 82 M CA -0.011 55.241 55.300 -0.079 0.000 1.040 82 M CB 0.898 33.460 32.600 -0.065 0.000 1.639 82 M HN 0.528 nan 8.290 nan 0.000 0.451 83 E N 1.857 121.963 120.200 -0.158 0.000 2.249 83 E HA 0.365 4.714 4.350 -0.001 0.000 0.263 83 E C -0.455 175.996 176.600 -0.250 0.000 0.950 83 E CA -0.721 55.480 56.400 -0.332 0.000 0.827 83 E CB 0.888 30.198 29.700 -0.650 0.000 1.220 83 E HN 0.879 nan 8.360 nan 0.000 0.411 84 H N -0.798 118.271 119.070 -0.002 0.000 3.631 84 H HA -0.163 4.392 4.556 -0.001 0.000 0.202 84 H C -0.320 175.004 175.328 -0.007 0.000 1.029 84 H CA 0.786 56.834 56.048 -0.001 0.000 1.208 84 H CB -1.220 28.543 29.762 0.002 0.000 1.124 84 H HN 0.298 nan 8.280 nan 0.000 0.329 85 I N 1.617 122.221 120.570 0.057 0.000 2.382 85 I HA 0.120 4.290 4.170 -0.001 0.000 0.286 85 I C 1.618 177.741 176.117 0.011 0.000 1.002 85 I CA -0.362 60.954 61.300 0.026 0.000 1.135 85 I CB 1.683 39.650 38.000 -0.054 0.000 1.288 85 I HN 0.006 nan 8.210 nan 0.000 0.448 86 K N 4.901 125.317 120.400 0.026 0.000 2.209 86 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 86 K C 0.345 176.966 176.600 0.034 0.000 1.048 86 K CA 1.208 57.510 56.287 0.025 0.000 0.940 86 K CB 0.323 32.810 32.500 -0.022 0.000 0.729 86 K HN 0.508 nan 8.250 nan 0.000 0.451 87 N N 1.395 120.121 118.700 0.043 0.000 3.012 87 N HA 0.104 4.843 4.740 -0.001 0.000 0.270 87 N C -2.323 173.160 175.510 -0.046 0.000 1.469 87 N CA -1.158 51.917 53.050 0.042 0.000 0.928 87 N CB 1.558 40.125 38.487 0.134 0.000 1.219 87 N HN 0.165 nan 8.380 nan 0.000 0.492 88 P HA -0.134 nan 4.420 nan 0.000 0.218 88 P C 1.631 178.885 177.300 -0.077 0.000 1.148 88 P CA 0.482 63.519 63.100 -0.105 0.000 0.822 88 P CB 0.676 32.337 31.700 -0.066 0.000 0.784 89 I N 0.397 120.952 120.570 -0.024 0.000 2.361 89 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 89 I C 2.047 178.177 176.117 0.022 0.000 1.133 89 I CA 1.630 62.933 61.300 0.005 0.000 1.413 89 I CB -0.790 37.224 38.000 0.023 0.000 1.073 89 I HN -0.165 nan 8.210 nan 0.000 0.424 90 S N -0.773 114.951 115.700 0.039 0.000 2.414 90 S HA -0.041 4.428 4.470 -0.001 0.000 0.227 90 S C 2.017 176.650 174.600 0.055 0.000 1.022 90 S CA 1.120 59.404 58.200 0.140 0.000 0.958 90 S CB -0.181 63.227 63.200 0.347 0.000 0.797 90 S HN 0.346 nan 8.310 nan 0.000 0.493 91 V N 2.051 121.789 119.914 -0.294 0.000 2.453 91 V HA -0.111 4.008 4.120 -0.001 0.000 0.247 91 V C 2.643 178.733 176.094 -0.006 0.000 1.048 91 V CA 1.508 63.561 62.300 -0.413 0.000 1.049 91 V CB -1.166 30.328 31.823 -0.548 0.000 0.672 91 V HN 0.513 nan 8.190 nan 0.000 0.457 92 A N 0.445 123.259 122.820 -0.009 0.000 1.908 92 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 92 A C 2.403 180.033 177.584 0.077 0.000 1.181 92 A CA 2.199 54.258 52.037 0.038 0.000 0.627 92 A CB -0.584 18.426 19.000 0.017 0.000 0.818 92 A HN 0.504 nan 8.150 nan 0.000 0.445 93 R N -0.392 120.159 120.500 0.085 0.000 2.096 93 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 93 R C 2.212 178.600 176.300 0.148 0.000 1.127 93 R CA 1.461 57.621 56.100 0.100 0.000 0.968 93 R CB -0.397 29.962 30.300 0.099 0.000 0.861 93 R HN 0.432 nan 8.270 nan 0.000 0.440 94 A N 0.216 123.170 122.820 0.223 0.000 1.898 94 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 94 A C 2.240 180.067 177.584 0.405 0.000 1.181 94 A CA 1.416 53.657 52.037 0.340 0.000 0.620 94 A CB -0.486 18.743 19.000 0.382 0.000 0.819 94 A HN 0.218 nan 8.150 nan 0.000 0.442 95 V N -0.039 120.067 119.914 0.319 0.000 2.287 95 V HA -0.355 3.765 4.120 -0.001 0.000 0.248 95 V C 2.597 178.693 176.094 0.004 0.000 1.053 95 V CA 2.461 64.759 62.300 -0.004 0.000 1.027 95 V CB -0.707 31.090 31.823 -0.044 0.000 0.646 95 V HN 0.751 nan 8.190 nan 0.000 0.447 96 M N 0.060 119.692 119.600 0.053 0.000 2.067 96 M HA -0.230 4.250 4.480 -0.001 0.000 0.260 96 M C 2.155 178.480 176.300 0.042 0.000 1.069 96 M CA 2.204 57.527 55.300 0.039 0.000 1.117 96 M CB -0.205 32.422 32.600 0.044 0.000 1.334 96 M HN 0.384 nan 8.290 nan 0.000 0.407 97 E N -0.512 119.732 120.200 0.074 0.000 2.230 97 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 97 E C 1.267 177.913 176.600 0.077 0.000 0.987 97 E CA 0.551 56.992 56.400 0.068 0.000 0.841 97 E CB 0.197 29.942 29.700 0.076 0.000 0.783 97 E HN 0.429 nan 8.360 nan 0.000 0.481 98 K N 0.651 121.126 120.400 0.124 0.000 2.358 98 K HA 0.106 4.426 4.320 -0.001 0.000 0.200 98 K C 0.711 177.351 176.600 0.067 0.000 1.030 98 K CA 0.372 56.747 56.287 0.145 0.000 1.097 98 K CB 1.218 33.901 32.500 0.305 0.000 0.862 98 K HN 0.154 nan 8.250 nan 0.000 0.534 99 T N -2.264 112.265 114.554 -0.042 0.000 2.887 99 T HA 0.477 4.827 4.350 -0.001 0.000 0.292 99 T C -2.566 172.014 174.700 -0.200 0.000 1.087 99 T CA -1.550 60.447 62.100 -0.171 0.000 1.009 99 T CB 2.395 71.069 68.868 -0.323 0.000 1.203 99 T HN -0.311 nan 8.240 nan 0.000 0.518 100 P HA 0.275 nan 4.420 nan 0.000 0.255 100 P C -0.182 176.918 177.300 -0.335 0.000 1.248 100 P CA 0.210 63.107 63.100 -0.338 0.000 0.807 100 P CB -0.011 31.449 31.700 -0.400 0.000 1.150 101 H N -1.187 117.831 119.070 -0.086 0.000 2.676 101 H HA 0.329 4.885 4.556 -0.001 0.000 0.352 101 H C 1.052 176.332 175.328 -0.080 0.000 1.193 101 H CA -0.638 55.358 56.048 -0.086 0.000 1.243 101 H CB 1.649 31.340 29.762 -0.119 0.000 1.751 101 H HN -0.285 nan 8.280 nan 0.000 0.567 102 V N -2.040 117.925 119.914 0.085 0.000 3.556 102 V HA 0.386 4.505 4.120 -0.001 0.000 0.287 102 V C 0.475 176.575 176.094 0.009 0.000 1.422 102 V CA 0.121 62.440 62.300 0.032 0.000 1.038 102 V CB 0.346 32.190 31.823 0.036 0.000 0.850 102 V HN 0.511 nan 8.190 nan 0.000 0.437 103 M N 1.429 121.024 119.600 -0.008 0.000 2.284 103 M HA 0.620 5.099 4.480 -0.001 0.000 0.281 103 M C -2.543 173.715 176.300 -0.070 0.000 1.083 103 M CA -0.432 54.847 55.300 -0.034 0.000 0.965 103 M CB 2.360 34.943 32.600 -0.029 0.000 1.717 103 M HN 0.167 nan 8.290 nan 0.000 0.479 104 L N 5.490 126.674 121.223 -0.066 0.000 2.381 104 L HA 0.914 5.253 4.340 -0.001 0.000 0.268 104 L C -0.686 176.156 176.870 -0.046 0.000 0.997 104 L CA -1.057 53.740 54.840 -0.072 0.000 0.818 104 L CB 2.167 44.181 42.059 -0.076 0.000 1.310 104 L HN 0.631 nan 8.230 nan 0.000 0.416 105 V N -0.840 119.046 119.914 -0.046 0.000 3.102 105 V HA 1.006 5.125 4.120 -0.001 0.000 0.312 105 V C 0.434 176.508 176.094 -0.033 0.000 1.135 105 V CA 0.238 62.512 62.300 -0.043 0.000 1.022 105 V CB 1.223 33.014 31.823 -0.054 0.000 1.056 105 V HN 0.980 nan 8.190 nan 0.000 0.436 106 G N 1.883 110.658 108.800 -0.041 0.000 2.594 106 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.297 106 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.297 106 G C 0.330 175.232 174.900 0.002 0.000 1.273 106 G CA 1.009 46.093 45.100 -0.027 0.000 0.974 106 G HN 1.083 nan 8.290 nan 0.000 0.552 107 D N 0.626 121.039 120.400 0.021 0.000 2.133 107 D HA -0.089 4.551 4.640 -0.001 0.000 0.195 107 D C 2.537 178.865 176.300 0.047 0.000 0.997 107 D CA 2.359 56.383 54.000 0.040 0.000 0.840 107 D CB -1.076 39.750 40.800 0.044 0.000 0.947 107 D HN 0.772 nan 8.370 nan 0.000 0.452 108 G N 0.578 109.400 108.800 0.036 0.000 2.442 108 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 108 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 108 G C 1.707 176.657 174.900 0.084 0.000 1.141 108 G CA 1.242 46.371 45.100 0.049 0.000 0.763 108 G HN 0.429 nan 8.290 nan 0.000 0.554 109 A N 0.382 123.237 122.820 0.058 0.000 1.898 109 A HA 0.120 4.439 4.320 -0.001 0.000 0.216 109 A C 2.330 179.976 177.584 0.102 0.000 1.181 109 A CA 1.612 53.700 52.037 0.085 0.000 0.620 109 A CB -0.420 18.594 19.000 0.023 0.000 0.819 109 A HN 0.451 nan 8.150 nan 0.000 0.442 110 L N 0.307 121.567 121.223 0.062 0.000 2.017 110 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 110 L C 2.277 179.193 176.870 0.078 0.000 1.073 110 L CA 2.774 57.648 54.840 0.057 0.000 0.745 110 L CB -0.730 41.372 42.059 0.071 0.000 0.894 110 L HN 0.617 nan 8.230 nan 0.000 0.432 111 E N -1.297 118.962 120.200 0.098 0.000 2.085 111 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 111 E C 2.159 178.843 176.600 0.140 0.000 0.994 111 E CA 1.565 58.027 56.400 0.103 0.000 0.801 111 E CB -0.415 29.346 29.700 0.101 0.000 0.743 111 E HN 0.525 nan 8.360 nan 0.000 0.453 112 F N 1.226 121.194 119.950 0.031 0.000 2.113 112 F HA -0.044 4.482 4.527 -0.000 0.000 0.297 112 F C 2.082 177.920 175.800 0.063 0.000 1.103 112 F CA 1.543 59.568 58.000 0.042 0.000 1.248 112 F CB -0.805 38.212 39.000 0.029 0.000 0.999 112 F HN 0.095 nan 8.300 nan 0.000 0.475 113 A N 1.112 123.857 122.820 -0.125 0.000 1.892 113 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 113 A C 2.354 179.948 177.584 0.016 0.000 1.188 113 A CA 2.158 54.070 52.037 -0.207 0.000 0.631 113 A CB -1.374 17.497 19.000 -0.215 0.000 0.822 113 A HN 0.523 nan 8.150 nan 0.000 0.447 114 L N 0.397 121.632 121.223 0.021 0.000 2.083 114 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 114 L C 2.956 179.824 176.870 -0.004 0.000 1.083 114 L CA 1.606 56.469 54.840 0.039 0.000 0.752 114 L CB -0.586 41.495 42.059 0.037 0.000 0.899 114 L HN 0.637 nan 8.230 nan 0.000 0.433 115 S N -1.170 114.505 115.700 -0.041 0.000 2.447 115 S HA -0.158 4.312 4.470 -0.001 0.000 0.233 115 S C 1.753 176.291 174.600 -0.103 0.000 1.006 115 S CA 0.656 58.827 58.200 -0.048 0.000 0.957 115 S CB -0.150 63.050 63.200 0.000 0.000 0.773 115 S HN 0.411 nan 8.310 nan 0.000 0.507 116 Q N 0.463 120.162 119.800 -0.169 0.000 2.360 116 Q HA 0.289 4.628 4.340 -0.001 0.000 0.202 116 Q C 1.379 177.291 176.000 -0.147 0.000 0.915 116 Q CA 0.632 56.344 55.803 -0.152 0.000 0.943 116 Q CB 0.294 28.925 28.738 -0.179 0.000 1.064 116 Q HN 0.810 nan 8.270 nan 0.000 0.511 117 G N 0.560 109.300 108.800 -0.100 0.000 2.175 117 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 117 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 117 G C -0.085 174.697 174.900 -0.198 0.000 0.982 117 G CA -0.346 44.660 45.100 -0.158 0.000 0.641 117 G HN 0.267 nan 8.290 nan 0.000 0.527 118 F N 1.410 121.300 119.950 -0.101 0.000 2.459 118 F HA 0.477 5.003 4.527 -0.001 0.000 0.346 118 F C 1.270 177.035 175.800 -0.058 0.000 1.128 118 F CA 0.216 58.170 58.000 -0.076 0.000 1.268 118 F CB 0.716 39.669 39.000 -0.078 0.000 1.161 118 F HN -0.104 nan 8.300 nan 0.000 0.583 119 K N 2.231 122.697 120.400 0.111 0.000 2.183 119 K HA 0.229 4.548 4.320 -0.001 0.000 0.274 119 K C -0.406 176.229 176.600 0.057 0.000 1.009 119 K CA -0.977 55.338 56.287 0.046 0.000 0.888 119 K CB 1.431 33.929 32.500 -0.003 0.000 1.078 119 K HN 0.454 nan 8.250 nan 0.000 0.459 120 K N 3.169 123.588 120.400 0.031 0.000 2.379 120 K HA 0.035 4.354 4.320 -0.001 0.000 0.284 120 K C -0.727 175.871 176.600 -0.005 0.000 1.044 120 K CA 0.392 56.694 56.287 0.026 0.000 0.974 120 K CB 0.525 33.012 32.500 -0.023 0.000 0.962 120 K HN 0.528 nan 8.250 nan 0.000 0.474 121 E N 2.546 122.760 120.200 0.023 0.000 2.367 121 E HA 0.106 4.455 4.350 -0.001 0.000 0.273 121 E C -1.278 175.353 176.600 0.051 0.000 0.903 121 E CA -1.136 55.258 56.400 -0.011 0.000 0.764 121 E CB 1.318 30.976 29.700 -0.069 0.000 1.252 121 E HN 0.454 nan 8.360 nan 0.000 0.446 122 N N 2.321 121.043 118.700 0.035 0.000 2.401 122 N HA 0.099 4.839 4.740 -0.001 0.000 0.255 122 N C 0.221 175.825 175.510 0.157 0.000 1.110 122 N CA 0.140 53.256 53.050 0.111 0.000 0.949 122 N CB 0.549 39.087 38.487 0.084 0.000 1.110 122 N HN 0.527 nan 8.380 nan 0.000 0.490 123 L N 2.371 123.712 121.223 0.196 0.000 2.509 123 L HA 0.146 4.485 4.340 -0.001 0.000 0.222 123 L C 0.715 177.728 176.870 0.238 0.000 1.123 123 L CA -0.064 54.946 54.840 0.283 0.000 0.856 123 L CB -0.041 42.121 42.059 0.171 0.000 0.985 123 L HN 0.380 nan 8.230 nan 0.000 0.456 124 L N 2.006 123.320 121.223 0.152 0.000 2.342 124 L HA 0.177 4.517 4.340 -0.001 0.000 0.285 124 L C 0.800 177.731 176.870 0.101 0.000 1.095 124 L CA 0.018 54.907 54.840 0.083 0.000 0.843 124 L CB 0.489 42.578 42.059 0.049 0.000 1.201 124 L HN 0.074 nan 8.230 nan 0.000 0.445 125 T N 1.661 116.236 114.554 0.036 0.000 2.813 125 T HA 0.418 4.768 4.350 -0.001 0.000 0.297 125 T C 1.426 176.155 174.700 0.047 0.000 1.036 125 T CA -0.171 61.934 62.100 0.009 0.000 1.044 125 T CB 1.047 69.835 68.868 -0.133 0.000 0.993 125 T HN 0.667 nan 8.240 nan 0.000 0.535 126 A N 0.283 123.134 122.820 0.051 0.000 1.908 126 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 126 A C 2.308 179.932 177.584 0.067 0.000 1.181 126 A CA 1.947 54.024 52.037 0.066 0.000 0.627 126 A CB -1.133 17.900 19.000 0.054 0.000 0.818 126 A HN 1.058 nan 8.150 nan 0.000 0.445 127 E N -0.129 120.094 120.200 0.038 0.000 2.058 127 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 127 E C 2.108 178.753 176.600 0.074 0.000 0.997 127 E CA 1.525 57.949 56.400 0.040 0.000 0.801 127 E CB -0.146 29.555 29.700 0.002 0.000 0.746 127 E HN 0.538 nan 8.360 nan 0.000 0.450 128 S N 0.432 116.170 115.700 0.063 0.000 2.368 128 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 128 S C 1.830 176.564 174.600 0.223 0.000 1.029 128 S CA 1.265 59.531 58.200 0.109 0.000 0.988 128 S CB -0.269 62.955 63.200 0.040 0.000 0.838 128 S HN 0.379 nan 8.310 nan 0.000 0.462 129 E N 1.330 121.654 120.200 0.207 0.000 2.058 129 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 129 E C 2.076 178.867 176.600 0.318 0.000 0.997 129 E CA 1.280 57.874 56.400 0.323 0.000 0.801 129 E CB -0.091 29.753 29.700 0.240 0.000 0.746 129 E HN 0.392 nan 8.360 nan 0.000 0.450 130 K N 0.507 121.023 120.400 0.195 0.000 2.009 130 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 130 K C 2.055 178.745 176.600 0.150 0.000 1.049 130 K CA 1.949 58.318 56.287 0.136 0.000 0.929 130 K CB -0.019 32.536 32.500 0.092 0.000 0.714 130 K HN 0.132 nan 8.250 nan 0.000 0.440 131 E N -0.626 119.690 120.200 0.192 0.000 2.118 131 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 131 E C 1.648 178.431 176.600 0.305 0.000 0.992 131 E CA 1.372 57.909 56.400 0.229 0.000 0.804 131 E CB -0.217 29.634 29.700 0.250 0.000 0.741 131 E HN 0.477 nan 8.360 nan 0.000 0.458 132 W N 2.107 123.525 121.300 0.196 0.000 2.354 132 W HA -0.158 4.502 4.660 -0.001 0.000 0.315 132 W C 1.724 178.321 176.519 0.129 0.000 1.206 132 W CA 1.436 58.887 57.345 0.176 0.000 1.290 132 W CB -0.185 29.415 29.460 0.234 0.000 1.152 132 W HN -0.194 nan 8.180 nan 0.000 0.489 133 K N -0.212 120.044 120.400 -0.240 0.000 2.103 133 K HA -0.256 4.064 4.320 -0.001 0.000 0.207 133 K C 1.873 178.307 176.600 -0.276 0.000 1.048 133 K CA 1.842 57.844 56.287 -0.475 0.000 0.930 133 K CB -0.352 32.003 32.500 -0.241 0.000 0.716 133 K HN 0.079 nan 8.250 nan 0.000 0.444 134 E N 0.398 120.534 120.200 -0.105 0.000 2.072 134 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 134 E C 1.594 178.144 176.600 -0.085 0.000 0.985 134 E CA 1.122 57.482 56.400 -0.067 0.000 0.801 134 E CB -0.267 29.441 29.700 0.013 0.000 0.750 134 E HN 0.401 nan 8.360 nan 0.000 0.452 135 W N 0.648 121.787 121.300 -0.269 0.000 2.374 135 W HA -0.079 4.581 4.660 -0.001 0.000 0.288 135 W C 1.489 177.814 176.519 -0.323 0.000 1.218 135 W CA 1.303 58.446 57.345 -0.338 0.000 1.245 135 W CB -0.200 28.828 29.460 -0.721 0.000 1.126 135 W HN 0.090 nan 8.180 nan 0.000 0.545 136 L N 1.126 122.121 121.223 -0.381 0.000 2.261 136 L HA -0.253 4.087 4.340 -0.001 0.000 0.216 136 L C 2.342 178.927 176.870 -0.476 0.000 1.114 136 L CA 1.541 56.075 54.840 -0.510 0.000 0.777 136 L CB -0.748 41.024 42.059 -0.478 0.000 0.910 136 L HN 0.048 nan 8.230 nan 0.000 0.440 137 K N -0.678 119.496 120.400 -0.378 0.000 2.209 137 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 137 K C 1.984 178.399 176.600 -0.307 0.000 1.048 137 K CA 1.813 57.931 56.287 -0.281 0.000 0.940 137 K CB -0.255 32.125 32.500 -0.201 0.000 0.729 137 K HN 0.490 nan 8.250 nan 0.000 0.451 138 T N -3.237 111.054 114.554 -0.438 0.000 3.071 138 T HA 0.054 4.403 4.350 -0.001 0.000 0.239 138 T C 0.989 175.367 174.700 -0.537 0.000 0.997 138 T CA 0.297 62.157 62.100 -0.400 0.000 1.134 138 T CB 0.080 68.747 68.868 -0.334 0.000 0.928 138 T HN 0.023 nan 8.240 nan 0.000 0.453 139 S N 1.540 116.608 115.700 -1.053 0.000 3.635 139 S HA -0.151 4.319 4.470 -0.001 0.000 0.328 139 S C -0.207 174.123 174.600 -0.450 0.000 1.135 139 S CA 0.334 57.802 58.200 -1.219 0.000 0.942 139 S CB -1.904 60.920 63.200 -0.627 0.000 0.930 139 S HN 0.828 nan 8.310 nan 0.000 0.512 140 Q N 0.487 120.124 119.800 -0.271 0.000 2.349 140 Q HA 0.344 4.684 4.340 -0.001 0.000 0.254 140 Q C -0.465 175.816 176.000 0.469 0.000 0.980 140 Q CA -0.299 55.569 55.803 0.109 0.000 0.924 140 Q CB 0.767 29.534 28.738 0.048 0.000 1.209 140 Q HN 0.444 nan 8.270 nan 0.000 0.445 141 Y N 3.472 123.993 120.300 0.367 0.000 2.404 141 Y HA 0.147 4.697 4.550 -0.001 0.000 0.344 141 Y C -0.517 175.543 175.900 0.266 0.000 0.995 141 Y CA -0.016 58.328 58.100 0.406 0.000 1.201 141 Y CB 0.458 39.114 38.460 0.326 0.000 1.151 141 Y HN 0.401 nan 8.280 nan 0.000 0.517 142 K N 7.359 127.635 120.400 -0.206 0.000 2.984 142 K HA 0.251 4.571 4.320 -0.001 0.000 0.211 142 K C -2.834 173.673 176.600 -0.154 0.000 1.174 142 K CA -1.529 54.657 56.287 -0.168 0.000 0.978 142 K CB 1.025 33.534 32.500 0.016 0.000 1.212 142 K HN 0.447 nan 8.250 nan 0.000 0.589 143 P HA 0.052 nan 4.420 nan 0.000 0.267 143 P C -0.516 176.935 177.300 0.251 0.000 1.205 143 P CA -0.101 63.005 63.100 0.011 0.000 0.765 143 P CB 0.340 31.966 31.700 -0.122 0.000 0.828 144 I N 0.317 121.044 120.570 0.262 0.000 2.406 144 I HA 0.490 4.660 4.170 -0.001 0.000 0.290 144 I C -0.928 175.248 176.117 0.099 0.000 0.999 144 I CA -0.948 60.454 61.300 0.171 0.000 1.124 144 I CB 2.182 40.211 38.000 0.049 0.000 1.289 144 I HN -0.102 nan 8.210 nan 0.000 0.441 145 V N 6.806 126.744 119.914 0.040 0.000 2.240 145 V HA 0.377 4.497 4.120 -0.001 0.000 0.265 145 V C -0.312 175.827 176.094 0.076 0.000 1.073 145 V CA -0.254 62.043 62.300 -0.005 0.000 0.857 145 V CB -0.274 31.506 31.823 -0.072 0.000 1.114 145 V HN 0.977 nan 8.190 nan 0.000 0.469 146 N N 3.154 121.801 118.700 -0.088 0.000 2.701 146 N HA 0.489 5.229 4.740 -0.001 0.000 0.290 146 N C 0.727 175.982 175.510 -0.426 0.000 1.338 146 N CA -1.068 51.944 53.050 -0.063 0.000 0.799 146 N CB 0.951 39.411 38.487 -0.044 0.000 1.491 146 N HN 0.185 nan 8.380 nan 0.000 0.540 147 I N -1.657 118.807 120.570 -0.176 0.000 2.761 147 I HA -0.158 4.011 4.170 -0.001 0.000 0.266 147 I C 0.080 175.955 176.117 -0.403 0.000 1.239 147 I CA 1.372 62.520 61.300 -0.252 0.000 1.451 147 I CB -0.619 37.386 38.000 0.009 0.000 1.096 147 I HN 0.568 nan 8.210 nan 0.000 0.465 148 E N 1.004 120.993 120.200 -0.352 0.000 3.191 148 E HA 0.312 4.662 4.350 -0.001 0.000 0.192 148 E C -0.664 175.750 176.600 -0.310 0.000 0.972 148 E CA -0.153 56.074 56.400 -0.287 0.000 1.266 148 E CB 0.429 30.027 29.700 -0.170 0.000 1.076 148 E HN 0.336 nan 8.360 nan 0.000 0.462 149 N N 0.950 119.396 118.700 -0.424 0.000 2.493 149 N HA 0.075 4.815 4.740 -0.001 0.000 0.279 149 N C -1.055 174.204 175.510 -0.419 0.000 1.082 149 N CA -0.454 52.335 53.050 -0.436 0.000 0.963 149 N CB 1.091 39.351 38.487 -0.377 0.000 1.627 149 N HN 0.175 nan 8.380 nan 0.000 0.499 150 H N -0.105 118.811 119.070 -0.256 0.000 2.692 150 H HA -0.154 4.401 4.556 -0.001 0.000 0.316 150 H C -0.472 174.707 175.328 -0.247 0.000 1.176 150 H CA 0.590 56.509 56.048 -0.214 0.000 1.142 150 H CB -1.725 27.913 29.762 -0.207 0.000 1.475 150 H HN 0.591 nan 8.280 nan 0.000 0.423 151 N N 1.286 119.834 118.700 -0.254 0.000 2.895 151 N HA 0.056 4.795 4.740 -0.001 0.000 0.277 151 N C 0.080 175.745 175.510 0.257 0.000 1.185 151 N CA -0.080 52.700 53.050 -0.450 0.000 1.106 151 N CB 0.566 38.644 38.487 -0.683 0.000 1.422 151 N HN 0.185 nan 8.380 nan 0.000 0.521 152 T N 1.456 116.205 114.554 0.325 0.000 2.926 152 T HA 0.127 4.477 4.350 -0.001 0.000 0.307 152 T C 0.366 175.404 174.700 0.563 0.000 1.059 152 T CA 0.064 62.366 62.100 0.337 0.000 1.122 152 T CB 1.058 70.059 68.868 0.221 0.000 0.972 152 T HN 0.295 nan 8.240 nan 0.000 0.545 153 I N 1.794 122.567 120.570 0.339 0.000 2.354 153 I HA 0.653 4.822 4.170 -0.001 0.000 0.292 153 I C 0.197 176.452 176.117 0.230 0.000 0.989 153 I CA -0.313 61.203 61.300 0.359 0.000 1.188 153 I CB 0.721 38.735 38.000 0.022 0.000 1.342 153 I HN 0.679 nan 8.210 nan 0.000 0.457 154 G N 7.593 116.549 108.800 0.259 0.000 2.495 154 G HA2 0.637 4.597 3.960 -0.001 0.000 0.318 154 G HA3 0.637 4.597 3.960 -0.001 0.000 0.318 154 G C -1.453 173.549 174.900 0.169 0.000 1.257 154 G CA -0.681 44.525 45.100 0.176 0.000 0.962 154 G HN 0.626 nan 8.290 nan 0.000 0.483 155 M N 2.669 122.345 119.600 0.127 0.000 2.378 155 M HA 0.700 5.180 4.480 -0.001 0.000 0.289 155 M C -1.558 174.795 176.300 0.089 0.000 1.136 155 M CA -1.015 54.355 55.300 0.116 0.000 0.917 155 M CB 2.292 34.957 32.600 0.108 0.000 1.669 155 M HN 0.586 nan 8.290 nan 0.000 0.461 156 I N 1.405 122.027 120.570 0.086 0.000 2.647 156 I HA 1.020 5.190 4.170 -0.001 0.000 0.295 156 I C -1.347 174.811 176.117 0.067 0.000 1.078 156 I CA -0.719 60.620 61.300 0.065 0.000 1.048 156 I CB 2.061 40.099 38.000 0.063 0.000 1.239 156 I HN 0.781 nan 8.210 nan 0.000 0.421 157 A N 4.766 127.616 122.820 0.051 0.000 2.587 157 A HA 0.856 5.175 4.320 -0.001 0.000 0.293 157 A C -1.981 175.626 177.584 0.038 0.000 1.087 157 A CA -0.608 51.465 52.037 0.060 0.000 0.692 157 A CB 2.118 21.155 19.000 0.062 0.000 1.291 157 A HN 0.768 nan 8.150 nan 0.000 0.407 158 L N 1.900 123.154 121.223 0.052 0.000 2.349 158 L HA 0.634 4.974 4.340 -0.001 0.000 0.278 158 L C -0.586 176.297 176.870 0.022 0.000 0.996 158 L CA -0.318 54.543 54.840 0.034 0.000 0.825 158 L CB 1.373 43.466 42.059 0.056 0.000 1.243 158 L HN 0.879 nan 8.230 nan 0.000 0.412 159 D N 3.515 123.908 120.400 -0.012 0.000 2.506 159 D HA 0.420 5.059 4.640 -0.001 0.000 0.272 159 D C 1.083 177.358 176.300 -0.042 0.000 1.214 159 D CA 0.017 53.991 54.000 -0.043 0.000 1.067 159 D CB 0.704 41.468 40.800 -0.060 0.000 1.117 159 D HN 0.528 nan 8.370 nan 0.000 0.578 160 A N -0.783 121.994 122.820 -0.071 0.000 2.024 160 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 160 A C 1.899 179.463 177.584 -0.034 0.000 1.164 160 A CA 1.549 53.552 52.037 -0.056 0.000 0.643 160 A CB -0.894 18.058 19.000 -0.080 0.000 0.806 160 A HN 0.626 nan 8.150 nan 0.000 0.451 161 Q N -1.661 118.118 119.800 -0.035 0.000 2.444 161 Q HA 0.274 4.614 4.340 -0.001 0.000 0.206 161 Q C 1.058 177.047 176.000 -0.018 0.000 0.948 161 Q CA 0.337 56.125 55.803 -0.025 0.000 0.946 161 Q CB 0.075 28.795 28.738 -0.029 0.000 1.027 161 Q HN 0.873 nan 8.270 nan 0.000 0.513 162 G N 1.394 110.186 108.800 -0.015 0.000 2.147 162 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.244 162 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.244 162 G C -0.338 174.552 174.900 -0.017 0.000 1.005 162 G CA -0.193 44.903 45.100 -0.007 0.000 0.713 162 G HN 0.221 nan 8.290 nan 0.000 0.515 163 N N -0.260 118.424 118.700 -0.028 0.000 2.487 163 N HA 0.699 5.439 4.740 -0.001 0.000 0.292 163 N C 0.302 175.785 175.510 -0.044 0.000 1.108 163 N CA -0.282 52.741 53.050 -0.044 0.000 0.956 163 N CB 1.482 39.938 38.487 -0.051 0.000 1.176 163 N HN 0.276 nan 8.380 nan 0.000 0.484 164 L N 0.570 121.754 121.223 -0.065 0.000 2.334 164 L HA 0.608 4.947 4.340 -0.001 0.000 0.272 164 L C 0.227 177.049 176.870 -0.080 0.000 1.020 164 L CA -0.327 54.477 54.840 -0.060 0.000 0.812 164 L CB 1.475 43.493 42.059 -0.070 0.000 1.264 164 L HN 0.402 nan 8.230 nan 0.000 0.439 165 S N -0.425 115.243 115.700 -0.054 0.000 2.567 165 S HA 0.824 5.293 4.470 -0.001 0.000 0.270 165 S C -0.783 173.803 174.600 -0.023 0.000 1.152 165 S CA -0.591 57.577 58.200 -0.054 0.000 0.835 165 S CB 2.150 65.327 63.200 -0.039 0.000 1.115 165 S HN 0.891 nan 8.310 nan 0.000 0.459 166 G N -0.117 108.672 108.800 -0.017 0.000 2.692 166 G HA2 0.827 4.787 3.960 -0.001 0.000 0.291 166 G HA3 0.827 4.787 3.960 -0.001 0.000 0.291 166 G C -1.760 173.155 174.900 0.025 0.000 1.423 166 G CA -0.182 44.927 45.100 0.014 0.000 0.843 166 G HN 1.052 nan 8.290 nan 0.000 0.486 167 A N -0.963 121.885 122.820 0.046 0.000 2.520 167 A HA 0.757 5.077 4.320 -0.001 0.000 0.298 167 A C -1.178 176.444 177.584 0.064 0.000 1.051 167 A CA -0.518 51.548 52.037 0.048 0.000 0.690 167 A CB 1.600 20.625 19.000 0.043 0.000 1.281 167 A HN 1.826 nan 8.150 nan 0.000 0.402 168 C N 1.124 120.460 119.300 0.059 0.000 2.551 168 C HA 0.907 5.367 4.460 -0.001 0.000 0.332 168 C C -0.328 174.691 174.990 0.049 0.000 1.139 168 C CA 0.291 59.351 59.018 0.070 0.000 1.328 168 C CB 0.753 28.540 27.740 0.079 0.000 1.903 168 C HN 1.240 nan 8.230 nan 0.000 0.459 169 T N 3.255 117.836 114.554 0.046 0.000 2.952 169 T HA 0.758 5.108 4.350 -0.001 0.000 0.305 169 T C -0.891 173.822 174.700 0.022 0.000 1.064 169 T CA -0.043 62.070 62.100 0.021 0.000 1.008 169 T CB 1.786 70.656 68.868 0.004 0.000 1.078 169 T HN 0.974 nan 8.240 nan 0.000 0.459 170 T N 0.774 115.333 114.554 0.008 0.000 2.792 170 T HA 0.558 4.908 4.350 -0.001 0.000 0.303 170 T C 0.577 175.266 174.700 -0.018 0.000 1.310 170 T CA 0.117 62.221 62.100 0.007 0.000 1.007 170 T CB 1.249 70.129 68.868 0.020 0.000 1.335 170 T HN 0.709 nan 8.240 nan 0.000 0.504 171 S N 0.442 116.127 115.700 -0.025 0.000 2.539 171 S HA 0.574 5.043 4.470 -0.001 0.000 0.221 171 S C 1.253 175.813 174.600 -0.066 0.000 0.987 171 S CA 0.431 58.601 58.200 -0.049 0.000 0.929 171 S CB -0.334 62.833 63.200 -0.055 0.000 0.832 171 S HN 1.855 nan 8.310 nan 0.000 0.492 172 G N 1.817 110.584 108.800 -0.055 0.000 2.782 172 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.228 172 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.228 172 G C -0.467 174.356 174.900 -0.127 0.000 1.372 172 G CA -0.375 44.676 45.100 -0.083 0.000 0.862 172 G HN 0.376 nan 8.290 nan 0.000 0.547 173 M N 1.323 120.812 119.600 -0.185 0.000 2.246 173 M HA 0.553 5.033 4.480 -0.001 0.000 0.350 173 M C 1.208 177.429 176.300 -0.132 0.000 1.406 173 M CA 0.455 55.564 55.300 -0.318 0.000 1.089 173 M CB 0.376 32.877 32.600 -0.165 0.000 1.782 173 M HN 1.695 nan 8.290 nan 0.000 0.457 174 A N 4.911 127.709 122.820 -0.037 0.000 2.546 174 A HA 0.189 4.509 4.320 -0.001 0.000 0.243 174 A C -0.121 177.174 177.584 -0.482 0.000 1.063 174 A CA 0.051 51.820 52.037 -0.445 0.000 0.757 174 A CB -0.885 17.704 19.000 -0.685 0.000 0.991 174 A HN 0.985 nan 8.150 nan 0.000 0.503 175 Y N -0.797 119.376 120.300 -0.213 0.000 4.272 175 Y HA -0.296 4.253 4.550 -0.001 0.000 0.232 175 Y C 1.069 176.856 175.900 -0.188 0.000 1.149 175 Y CA 0.887 58.735 58.100 -0.420 0.000 1.961 175 Y CB -2.205 35.492 38.460 -1.272 0.000 1.611 175 Y HN 0.883 nan 8.280 nan 0.000 0.682 176 K N 0.474 120.851 120.400 -0.037 0.000 2.187 176 K HA 0.407 4.726 4.320 -0.001 0.000 0.247 176 K C 0.401 176.916 176.600 -0.142 0.000 1.019 176 K CA -0.548 55.635 56.287 -0.174 0.000 0.893 176 K CB 0.690 33.132 32.500 -0.097 0.000 1.025 176 K HN 0.199 nan 8.250 nan 0.000 0.500 177 M N 1.576 121.070 119.600 -0.178 0.000 2.248 177 M HA -0.003 4.477 4.480 -0.001 0.000 0.337 177 M C 0.285 176.577 176.300 -0.014 0.000 1.121 177 M CA -0.126 55.139 55.300 -0.058 0.000 1.155 177 M CB 0.139 32.698 32.600 -0.068 0.000 1.514 177 M HN 0.622 nan 8.290 nan 0.000 0.452 178 H N 0.763 119.813 119.070 -0.033 0.000 2.964 178 H HA 0.224 4.779 4.556 -0.001 0.000 0.328 178 H C 1.041 176.344 175.328 -0.042 0.000 1.030 178 H CA 1.734 57.759 56.048 -0.039 0.000 1.445 178 H CB 0.319 30.069 29.762 -0.020 0.000 1.449 178 H HN 0.766 nan 8.280 nan 0.000 0.581 179 G N 4.159 112.576 108.800 -0.637 0.000 2.176 179 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.253 179 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.253 179 G C 0.607 175.380 174.900 -0.211 0.000 0.979 179 G CA 0.114 44.963 45.100 -0.418 0.000 0.641 179 G HN 0.814 nan 8.290 nan 0.000 0.530 180 R N 0.752 121.151 120.500 -0.168 0.000 2.489 180 R HA 0.425 4.765 4.340 -0.001 0.000 0.287 180 R C -0.565 175.675 176.300 -0.100 0.000 1.053 180 R CA 0.251 56.284 56.100 -0.110 0.000 1.036 180 R CB 0.640 30.881 30.300 -0.099 0.000 0.966 180 R HN 0.239 nan 8.270 nan 0.000 0.432 181 V N 4.642 124.513 119.914 -0.072 0.000 2.495 181 V HA 0.463 4.583 4.120 -0.001 0.000 0.298 181 V C 0.960 177.034 176.094 -0.034 0.000 1.031 181 V CA -0.453 61.812 62.300 -0.057 0.000 0.871 181 V CB 1.691 33.482 31.823 -0.052 0.000 0.988 181 V HN 0.972 nan 8.190 nan 0.000 0.432 182 G N 2.232 111.014 108.800 -0.029 0.000 2.574 182 G HA2 0.256 4.215 3.960 -0.001 0.000 0.248 182 G HA3 0.256 4.215 3.960 -0.001 0.000 0.248 182 G C 0.660 175.561 174.900 0.003 0.000 1.422 182 G CA 0.422 45.515 45.100 -0.012 0.000 1.051 182 G HN 0.711 nan 8.290 nan 0.000 0.560 183 D N -0.954 119.455 120.400 0.015 0.000 2.249 183 D HA -0.064 4.575 4.640 -0.001 0.000 0.205 183 D C 2.128 178.453 176.300 0.042 0.000 0.962 183 D CA 1.021 55.041 54.000 0.035 0.000 0.860 183 D CB -0.385 40.442 40.800 0.045 0.000 0.955 183 D HN 0.197 nan 8.370 nan 0.000 0.505 184 S N 1.445 117.165 115.700 0.033 0.000 2.387 184 S HA -0.088 4.381 4.470 -0.001 0.000 0.230 184 S C -0.813 173.810 174.600 0.039 0.000 1.035 184 S CA 1.560 59.785 58.200 0.041 0.000 1.014 184 S CB -0.812 62.407 63.200 0.031 0.000 0.836 184 S HN 0.477 nan 8.310 nan 0.000 0.466 185 P HA 0.307 nan 4.420 nan 0.000 0.267 185 P C -0.092 177.227 177.300 0.031 0.000 1.289 185 P CA 0.216 63.329 63.100 0.021 0.000 0.866 185 P CB 0.018 31.719 31.700 0.000 0.000 1.309 186 I N 2.048 122.643 120.570 0.041 0.000 2.304 186 I HA 0.174 4.343 4.170 -0.001 0.000 0.291 186 I C 0.783 176.950 176.117 0.082 0.000 1.018 186 I CA -1.032 60.296 61.300 0.048 0.000 1.260 186 I CB 0.929 38.951 38.000 0.037 0.000 1.390 186 I HN -0.245 nan 8.210 nan 0.000 0.475 187 I N 6.185 126.811 120.570 0.093 0.000 2.662 187 I HA 0.057 4.226 4.170 -0.001 0.000 0.285 187 I C 1.404 177.619 176.117 0.163 0.000 1.161 187 I CA 0.888 62.287 61.300 0.165 0.000 1.415 187 I CB -0.255 37.846 38.000 0.170 0.000 1.385 187 I HN 1.001 nan 8.210 nan 0.000 0.552 188 G N 4.674 113.623 108.800 0.248 0.000 2.232 188 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.226 188 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.226 188 G C 0.714 175.683 174.900 0.113 0.000 0.996 188 G CA 0.591 45.752 45.100 0.101 0.000 0.626 188 G HN 0.803 nan 8.290 nan 0.000 0.509 189 A N 0.180 123.076 122.820 0.128 0.000 2.453 189 A HA 0.680 5.000 4.320 -0.001 0.000 0.225 189 A C 2.535 180.226 177.584 0.177 0.000 2.127 189 A CA 1.480 53.597 52.037 0.134 0.000 0.864 189 A CB -0.980 18.073 19.000 0.089 0.000 1.440 189 A HN 1.429 nan 8.150 nan 0.000 0.566 190 G N -1.226 107.655 108.800 0.136 0.000 2.443 190 G HA2 0.299 4.258 3.960 -0.001 0.000 0.219 190 G HA3 0.299 4.258 3.960 -0.001 0.000 0.219 190 G C 0.241 175.238 174.900 0.162 0.000 1.131 190 G CA 1.461 46.640 45.100 0.131 0.000 0.775 190 G HN 0.655 nan 8.290 nan 0.000 0.547 191 L N -1.856 119.474 121.223 0.179 0.000 2.505 191 L HA 0.796 5.136 4.340 -0.001 0.000 0.259 191 L C -2.154 174.884 176.870 0.280 0.000 0.952 191 L CA -1.179 53.775 54.840 0.189 0.000 0.840 191 L CB 2.293 44.427 42.059 0.125 0.000 1.358 191 L HN 0.019 nan 8.230 nan 0.000 0.409 192 F N 4.346 124.345 119.950 0.081 0.000 2.622 192 F HA 0.771 5.297 4.527 -0.001 0.000 0.318 192 F C -1.709 174.126 175.800 0.059 0.000 1.135 192 F CA -0.500 57.550 58.000 0.084 0.000 1.015 192 F CB 1.912 40.986 39.000 0.123 0.000 1.275 192 F HN 0.274 nan 8.300 nan 0.000 0.457 193 V N 4.563 124.016 119.914 -0.768 0.000 2.638 193 V HA 0.430 4.549 4.120 -0.001 0.000 0.306 193 V C -1.521 174.142 176.094 -0.718 0.000 1.052 193 V CA -0.646 61.342 62.300 -0.520 0.000 0.885 193 V CB 1.876 33.514 31.823 -0.309 0.000 0.999 193 V HN 0.667 nan 8.190 nan 0.000 0.424 194 D N 3.288 123.458 120.400 -0.383 0.000 2.473 194 D HA 0.236 4.875 4.640 -0.001 0.000 0.253 194 D C 0.594 176.790 176.300 -0.173 0.000 1.233 194 D CA -0.421 53.439 54.000 -0.233 0.000 0.908 194 D CB 1.687 42.530 40.800 0.071 0.000 1.170 194 D HN 0.443 nan 8.370 nan 0.000 0.558 195 N N 2.446 120.973 118.700 -0.290 0.000 2.430 195 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 195 N C 1.022 176.491 175.510 -0.068 0.000 1.032 195 N CA 1.098 54.037 53.050 -0.186 0.000 0.893 195 N CB 0.276 38.616 38.487 -0.245 0.000 0.957 195 N HN 0.524 nan 8.380 nan 0.000 0.442 196 E N -1.366 118.829 120.200 -0.008 0.000 2.447 196 E HA 0.045 4.395 4.350 -0.001 0.000 0.195 196 E C 0.702 177.322 176.600 0.033 0.000 1.028 196 E CA 0.154 56.576 56.400 0.036 0.000 0.876 196 E CB 0.476 30.227 29.700 0.086 0.000 0.885 196 E HN 0.354 nan 8.360 nan 0.000 0.500 197 I N -1.344 119.243 120.570 0.028 0.000 3.623 197 I HA 0.300 4.469 4.170 -0.001 0.000 0.253 197 I C 1.158 177.286 176.117 0.020 0.000 1.144 197 I CA 0.711 62.030 61.300 0.032 0.000 1.461 197 I CB 0.134 38.170 38.000 0.060 0.000 1.575 197 I HN 0.022 nan 8.210 nan 0.000 0.445 198 G N 0.211 109.020 108.800 0.014 0.000 2.323 198 G HA2 0.629 4.589 3.960 -0.001 0.000 0.291 198 G HA3 0.629 4.589 3.960 -0.001 0.000 0.291 198 G C -2.106 172.796 174.900 0.003 0.000 1.278 198 G CA 0.166 45.274 45.100 0.012 0.000 0.860 198 G HN 0.482 nan 8.290 nan 0.000 0.504 199 A N -1.427 121.406 122.820 0.021 0.000 2.556 199 A HA 1.116 5.435 4.320 -0.001 0.000 0.294 199 A C -0.334 177.289 177.584 0.065 0.000 1.091 199 A CA 0.303 52.354 52.037 0.024 0.000 0.704 199 A CB 1.559 20.556 19.000 -0.004 0.000 1.300 199 A HN 2.565 nan 8.150 nan 0.000 0.406 200 A N 0.045 122.925 122.820 0.100 0.000 2.574 200 A HA 0.888 5.207 4.320 -0.001 0.000 0.297 200 A C -0.587 177.097 177.584 0.165 0.000 1.062 200 A CA 0.007 52.116 52.037 0.121 0.000 0.686 200 A CB 1.615 20.672 19.000 0.094 0.000 1.285 200 A HN 1.659 nan 8.150 nan 0.000 0.403 201 T N -0.151 114.511 114.554 0.181 0.000 2.903 201 T HA 0.747 5.096 4.350 -0.001 0.000 0.299 201 T C -0.317 174.499 174.700 0.194 0.000 1.093 201 T CA 0.400 62.609 62.100 0.182 0.000 1.002 201 T CB 1.413 70.362 68.868 0.135 0.000 1.127 201 T HN 1.919 nan 8.240 nan 0.000 0.488 202 A N 1.758 124.657 122.820 0.133 0.000 2.288 202 A HA 0.891 5.211 4.320 -0.001 0.000 0.328 202 A C 0.004 177.478 177.584 -0.184 0.000 1.123 202 A CA -0.621 51.358 52.037 -0.098 0.000 0.861 202 A CB 1.589 20.514 19.000 -0.126 0.000 1.272 202 A HN 0.831 nan 8.150 nan 0.000 0.490 203 T N -1.472 112.826 114.554 -0.427 0.000 2.916 203 T HA 0.686 5.036 4.350 -0.001 0.000 0.305 203 T C -0.180 174.322 174.700 -0.329 0.000 1.119 203 T CA 0.896 62.792 62.100 -0.340 0.000 1.008 203 T CB 1.098 69.466 68.868 -0.833 0.000 1.129 203 T HN 2.694 nan 8.240 nan 0.000 0.480 204 G N 2.254 110.986 108.800 -0.115 0.000 2.434 204 G HA2 0.004 3.963 3.960 -0.001 0.000 0.671 204 G HA3 0.004 3.963 3.960 -0.001 0.000 0.671 204 G C -1.240 173.583 174.900 -0.129 0.000 1.280 204 G CA -0.823 44.205 45.100 -0.120 0.000 0.975 204 G HN 1.086 nan 8.290 nan 0.000 0.510 205 H N 0.846 119.893 119.070 -0.039 0.000 3.184 205 H HA 0.308 4.863 4.556 -0.001 0.000 0.274 205 H C 1.869 177.176 175.328 -0.036 0.000 0.962 205 H CA 1.571 57.595 56.048 -0.040 0.000 1.441 205 H CB 0.893 30.639 29.762 -0.026 0.000 1.518 205 H HN 1.009 nan 8.280 nan 0.000 0.539 206 G N 3.351 112.166 108.800 0.025 0.000 2.505 206 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.220 206 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.220 206 G C 1.538 176.466 174.900 0.047 0.000 1.145 206 G CA 0.884 45.997 45.100 0.022 0.000 0.761 206 G HN 0.538 nan 8.290 nan 0.000 0.571 207 E N 0.490 120.729 120.200 0.065 0.000 2.130 207 E HA -0.089 4.260 4.350 -0.001 0.000 0.196 207 E C 2.558 179.192 176.600 0.056 0.000 0.998 207 E CA 1.193 57.627 56.400 0.057 0.000 0.806 207 E CB -0.054 29.685 29.700 0.065 0.000 0.738 207 E HN 0.393 nan 8.360 nan 0.000 0.459 208 E N -0.259 119.982 120.200 0.069 0.000 2.158 208 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 208 E C 2.177 178.821 176.600 0.073 0.000 0.982 208 E CA 0.497 56.934 56.400 0.062 0.000 0.823 208 E CB -0.160 29.576 29.700 0.061 0.000 0.766 208 E HN 0.161 nan 8.360 nan 0.000 0.468 209 V N 1.437 121.392 119.914 0.068 0.000 2.453 209 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 209 V C 2.346 178.503 176.094 0.105 0.000 1.048 209 V CA 1.029 63.391 62.300 0.102 0.000 1.049 209 V CB -0.352 31.507 31.823 0.061 0.000 0.672 209 V HN 0.172 nan 8.190 nan 0.000 0.457 210 I N -0.252 120.360 120.570 0.070 0.000 2.179 210 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 210 I C 2.754 178.900 176.117 0.048 0.000 1.088 210 I CA 1.642 62.974 61.300 0.053 0.000 1.357 210 I CB -0.445 37.577 38.000 0.036 0.000 1.051 210 I HN 0.199 nan 8.210 nan 0.000 0.409 211 R N 0.627 121.155 120.500 0.047 0.000 2.117 211 R HA -0.213 4.127 4.340 -0.001 0.000 0.243 211 R C 1.934 178.259 176.300 0.042 0.000 1.143 211 R CA 2.212 58.336 56.100 0.039 0.000 0.968 211 R CB -0.222 30.102 30.300 0.039 0.000 0.863 211 R HN 0.507 nan 8.270 nan 0.000 0.444 212 T N -3.193 111.399 114.554 0.064 0.000 3.054 212 T HA 0.160 4.509 4.350 -0.001 0.000 0.255 212 T C 0.635 175.370 174.700 0.058 0.000 1.035 212 T CA 0.236 62.374 62.100 0.064 0.000 0.941 212 T CB 0.511 69.436 68.868 0.094 0.000 1.026 212 T HN 0.014 nan 8.240 nan 0.000 0.533 213 V N 1.238 121.190 119.914 0.064 0.000 5.479 213 V HA -0.276 3.844 4.120 -0.001 0.000 0.289 213 V C 2.082 178.212 176.094 0.061 0.000 0.595 213 V CA 0.462 62.794 62.300 0.053 0.000 0.649 213 V CB -2.805 29.028 31.823 0.016 0.000 0.390 213 V HN 0.701 nan 8.190 nan 0.000 0.974 214 G N 1.850 110.735 108.800 0.142 0.000 2.649 214 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.220 214 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.220 214 G C 1.515 176.322 174.900 -0.156 0.000 1.189 214 G CA 2.152 47.335 45.100 0.137 0.000 0.777 214 G HN 1.070 nan 8.290 nan 0.000 0.602 215 T N -2.303 112.305 114.554 0.089 0.000 2.867 215 T HA -0.110 4.240 4.350 -0.001 0.000 0.268 215 T C 2.088 176.785 174.700 -0.004 0.000 1.057 215 T CA 1.679 63.806 62.100 0.046 0.000 1.136 215 T CB -0.422 68.591 68.868 0.242 0.000 0.874 215 T HN 0.449 nan 8.240 nan 0.000 0.466 216 H N 1.101 120.065 119.070 -0.177 0.000 2.357 216 H HA 0.116 4.671 4.556 -0.001 0.000 0.301 216 H C 2.001 177.154 175.328 -0.291 0.000 1.082 216 H CA 1.372 57.140 56.048 -0.466 0.000 1.342 216 H CB -0.595 28.819 29.762 -0.580 0.000 1.389 216 H HN 0.288 nan 8.280 nan 0.000 0.511 217 L N -0.132 120.931 121.223 -0.266 0.000 2.017 217 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 217 L C 2.282 178.968 176.870 -0.308 0.000 1.073 217 L CA 1.474 56.142 54.840 -0.286 0.000 0.745 217 L CB -0.896 41.036 42.059 -0.211 0.000 0.894 217 L HN 0.231 nan 8.230 nan 0.000 0.432 218 V N -1.068 118.639 119.914 -0.344 0.000 2.287 218 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 218 V C 2.517 178.506 176.094 -0.174 0.000 1.053 218 V CA 1.780 63.900 62.300 -0.301 0.000 1.027 218 V CB -0.578 31.023 31.823 -0.370 0.000 0.646 218 V HN 0.365 nan 8.190 nan 0.000 0.447 219 V N 0.011 119.856 119.914 -0.114 0.000 2.407 219 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 219 V C 2.558 178.594 176.094 -0.097 0.000 1.055 219 V CA 2.132 64.424 62.300 -0.014 0.000 1.049 219 V CB -0.611 31.359 31.823 0.245 0.000 0.662 219 V HN 0.623 nan 8.190 nan 0.000 0.455 220 E N 0.534 120.574 120.200 -0.266 0.000 2.110 220 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 220 E C 1.997 178.504 176.600 -0.156 0.000 0.988 220 E CA 1.400 57.643 56.400 -0.261 0.000 0.804 220 E CB -0.384 29.060 29.700 -0.427 0.000 0.745 220 E HN 0.567 nan 8.360 nan 0.000 0.458 221 L N -0.392 120.736 121.223 -0.159 0.000 2.056 221 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 221 L C 2.659 179.477 176.870 -0.086 0.000 1.078 221 L CA 1.233 56.001 54.840 -0.120 0.000 0.749 221 L CB -0.396 41.582 42.059 -0.136 0.000 0.901 221 L HN 0.246 nan 8.230 nan 0.000 0.433 222 M N -0.412 119.142 119.600 -0.076 0.000 2.213 222 M HA -0.209 4.271 4.480 -0.001 0.000 0.263 222 M C 1.963 178.245 176.300 -0.030 0.000 1.062 222 M CA 1.611 56.884 55.300 -0.045 0.000 1.105 222 M CB -0.538 32.046 32.600 -0.026 0.000 1.385 222 M HN 0.277 nan 8.290 nan 0.000 0.417 223 N N 0.694 119.375 118.700 -0.032 0.000 2.244 223 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 223 N C 1.142 176.638 175.510 -0.022 0.000 1.016 223 N CA 1.229 54.270 53.050 -0.015 0.000 0.866 223 N CB 0.010 38.491 38.487 -0.010 0.000 0.980 223 N HN 0.398 nan 8.380 nan 0.000 0.430 224 Q N -1.146 118.630 119.800 -0.040 0.000 2.329 224 Q HA 0.226 4.565 4.340 -0.001 0.000 0.208 224 Q C 0.542 176.522 176.000 -0.033 0.000 0.934 224 Q CA 0.367 56.148 55.803 -0.037 0.000 0.951 224 Q CB 0.229 28.937 28.738 -0.049 0.000 1.017 224 Q HN 0.517 nan 8.270 nan 0.000 0.490 225 G N 0.872 109.655 108.800 -0.029 0.000 2.176 225 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.232 225 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.232 225 G C 0.088 174.969 174.900 -0.033 0.000 0.986 225 G CA -0.461 44.623 45.100 -0.026 0.000 0.643 225 G HN 0.187 nan 8.290 nan 0.000 0.522 226 R N 1.641 122.115 120.500 -0.043 0.000 2.582 226 R HA 0.572 4.912 4.340 -0.001 0.000 0.271 226 R C 1.349 177.623 176.300 -0.043 0.000 1.078 226 R CA 0.629 56.699 56.100 -0.050 0.000 1.127 226 R CB 0.434 30.694 30.300 -0.067 0.000 1.038 226 R HN 0.438 nan 8.270 nan 0.000 0.500 227 T N -0.541 113.987 114.554 -0.045 0.000 2.788 227 T HA 0.223 4.573 4.350 -0.001 0.000 0.287 227 T C -1.720 172.956 174.700 -0.040 0.000 1.007 227 T CA -1.573 60.504 62.100 -0.039 0.000 1.005 227 T CB 0.927 69.769 68.868 -0.044 0.000 1.012 227 T HN 0.271 nan 8.240 nan 0.000 0.530 228 P HA -0.128 nan 4.420 nan 0.000 0.215 228 P C 1.801 179.089 177.300 -0.019 0.000 1.153 228 P CA 1.031 64.122 63.100 -0.015 0.000 0.853 228 P CB 0.033 31.742 31.700 0.015 0.000 0.788 229 Q N 0.252 120.038 119.800 -0.024 0.000 2.050 229 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 229 Q C 2.196 178.170 176.000 -0.042 0.000 0.980 229 Q CA 1.959 57.759 55.803 -0.004 0.000 0.840 229 Q CB -0.972 27.761 28.738 -0.009 0.000 0.898 229 Q HN 0.268 nan 8.270 nan 0.000 0.424 230 Q N -0.565 119.193 119.800 -0.069 0.000 2.084 230 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 230 Q C 2.091 178.014 176.000 -0.127 0.000 0.978 230 Q CA 1.411 57.150 55.803 -0.108 0.000 0.844 230 Q CB -0.320 28.366 28.738 -0.086 0.000 0.898 230 Q HN 0.506 nan 8.270 nan 0.000 0.426 231 A N 0.397 123.156 122.820 -0.103 0.000 1.877 231 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 231 A C 2.316 179.809 177.584 -0.152 0.000 1.186 231 A CA 1.413 53.375 52.037 -0.125 0.000 0.620 231 A CB -1.037 17.899 19.000 -0.107 0.000 0.822 231 A HN 0.518 nan 8.150 nan 0.000 0.443 232 C N -0.858 118.384 119.300 -0.096 0.000 2.425 232 C HA -0.052 4.408 4.460 -0.001 0.000 0.277 232 C C 2.704 177.678 174.990 -0.027 0.000 1.280 232 C CA 1.379 60.384 59.018 -0.022 0.000 1.744 232 C CB -0.994 26.822 27.740 0.127 0.000 1.989 232 C HN 0.743 nan 8.230 nan 0.000 0.491 233 K N 1.093 121.360 120.400 -0.223 0.000 2.031 233 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 233 K C 2.139 178.520 176.600 -0.364 0.000 1.049 233 K CA 1.458 57.356 56.287 -0.648 0.000 0.939 233 K CB -0.300 31.665 32.500 -0.891 0.000 0.717 233 K HN 0.538 nan 8.250 nan 0.000 0.438 234 E N -0.039 120.016 120.200 -0.242 0.000 2.153 234 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 234 E C 1.655 178.179 176.600 -0.127 0.000 0.988 234 E CA 0.976 57.277 56.400 -0.165 0.000 0.811 234 E CB -0.072 29.546 29.700 -0.136 0.000 0.746 234 E HN 0.430 nan 8.360 nan 0.000 0.466 235 A N 0.512 123.246 122.820 -0.144 0.000 1.855 235 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 235 A C 2.420 179.997 177.584 -0.011 0.000 1.191 235 A CA 1.411 53.363 52.037 -0.142 0.000 0.613 235 A CB -0.812 17.984 19.000 -0.341 0.000 0.829 235 A HN 0.214 nan 8.150 nan 0.000 0.442 236 V N 0.367 120.328 119.914 0.078 0.000 2.332 236 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 236 V C 2.449 178.606 176.094 0.106 0.000 1.055 236 V CA 2.436 64.856 62.300 0.200 0.000 1.038 236 V CB -0.904 31.130 31.823 0.352 0.000 0.651 236 V HN 0.641 nan 8.190 nan 0.000 0.450 237 E N -0.345 119.863 120.200 0.014 0.000 2.077 237 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 237 E C 2.494 179.100 176.600 0.011 0.000 0.989 237 E CA 1.112 57.515 56.400 0.004 0.000 0.800 237 E CB -0.187 29.480 29.700 -0.054 0.000 0.746 237 E HN 0.547 nan 8.360 nan 0.000 0.452 238 R N 0.405 120.902 120.500 -0.006 0.000 2.081 238 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 238 R C 2.403 178.717 176.300 0.023 0.000 1.131 238 R CA 1.073 57.171 56.100 -0.003 0.000 0.960 238 R CB -0.317 29.969 30.300 -0.023 0.000 0.856 238 R HN 0.227 nan 8.270 nan 0.000 0.436 239 I N 0.345 120.944 120.570 0.049 0.000 2.315 239 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 239 I C 2.213 178.370 176.117 0.066 0.000 1.117 239 I CA 0.936 62.280 61.300 0.073 0.000 1.404 239 I CB -0.157 37.921 38.000 0.130 0.000 1.071 239 I HN -0.029 nan 8.210 nan 0.000 0.419 240 V N 1.332 121.288 119.914 0.070 0.000 2.343 240 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 240 V C 2.568 178.688 176.094 0.044 0.000 1.051 240 V CA 1.989 64.328 62.300 0.065 0.000 1.036 240 V CB -0.751 31.117 31.823 0.076 0.000 0.654 240 V HN 0.472 nan 8.190 nan 0.000 0.451 241 K N 0.240 120.661 120.400 0.034 0.000 2.063 241 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 241 K C 2.084 178.697 176.600 0.022 0.000 1.048 241 K CA 1.952 58.253 56.287 0.023 0.000 0.928 241 K CB -0.257 32.251 32.500 0.014 0.000 0.713 241 K HN 0.451 nan 8.250 nan 0.000 0.442 242 I N 0.827 121.412 120.570 0.025 0.000 2.286 242 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 242 I C 2.312 178.443 176.117 0.024 0.000 1.104 242 I CA 0.631 61.945 61.300 0.023 0.000 1.397 242 I CB -0.096 37.920 38.000 0.027 0.000 1.072 242 I HN -0.033 nan 8.210 nan 0.000 0.417 243 V N 1.217 121.149 119.914 0.029 0.000 2.332 243 V HA -0.351 3.768 4.120 -0.001 0.000 0.248 243 V C 2.207 178.313 176.094 0.020 0.000 1.055 243 V CA 2.481 64.795 62.300 0.024 0.000 1.038 243 V CB -0.974 30.866 31.823 0.028 0.000 0.651 243 V HN 0.569 nan 8.190 nan 0.000 0.450 244 N N -0.133 118.580 118.700 0.022 0.000 2.142 244 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 244 N C 2.111 177.630 175.510 0.015 0.000 1.023 244 N CA 1.056 54.117 53.050 0.019 0.000 0.852 244 N CB -0.053 38.446 38.487 0.020 0.000 0.998 244 N HN 0.357 nan 8.380 nan 0.000 0.424 245 R N 0.400 120.909 120.500 0.014 0.000 2.159 245 R HA 0.001 4.340 4.340 -0.001 0.000 0.237 245 R C 1.628 177.935 176.300 0.011 0.000 1.131 245 R CA 1.179 57.286 56.100 0.012 0.000 0.982 245 R CB 0.072 30.378 30.300 0.011 0.000 0.868 245 R HN 0.282 nan 8.270 nan 0.000 0.453 246 R N -0.822 119.685 120.500 0.012 0.000 2.310 246 R HA 0.103 4.442 4.340 -0.001 0.000 0.202 246 R C 0.741 177.047 176.300 0.010 0.000 0.933 246 R CA 0.525 56.632 56.100 0.011 0.000 1.054 246 R CB 0.611 30.918 30.300 0.012 0.000 0.985 246 R HN 0.310 nan 8.270 nan 0.000 0.489 247 G N 2.014 110.820 108.800 0.010 0.000 2.221 247 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 247 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 247 G C -0.198 174.707 174.900 0.008 0.000 1.041 247 G CA 0.282 45.388 45.100 0.009 0.000 0.807 247 G HN 0.081 nan 8.290 nan 0.000 0.502 248 K N -0.314 120.090 120.400 0.007 0.000 2.123 248 K HA 0.389 4.708 4.320 -0.001 0.000 0.248 248 K C 0.058 176.660 176.600 0.003 0.000 0.969 248 K CA -1.162 55.127 56.287 0.002 0.000 0.882 248 K CB 1.076 33.573 32.500 -0.004 0.000 1.080 248 K HN 0.266 nan 8.250 nan 0.000 0.441 249 N N 1.037 119.737 118.700 -0.001 0.000 2.419 249 N HA 0.043 4.782 4.740 -0.001 0.000 0.264 249 N C 0.884 176.395 175.510 0.002 0.000 1.031 249 N CA -0.248 52.804 53.050 0.004 0.000 0.951 249 N CB 0.536 39.025 38.487 0.003 0.000 1.101 249 N HN 0.383 nan 8.380 nan 0.000 0.488 250 L N 4.167 125.399 121.223 0.015 0.000 2.129 250 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 250 L C 2.018 178.899 176.870 0.018 0.000 1.087 250 L CA 1.730 56.584 54.840 0.022 0.000 0.757 250 L CB -0.420 41.664 42.059 0.041 0.000 0.896 250 L HN 0.617 nan 8.230 nan 0.000 0.434 251 K N -0.236 120.173 120.400 0.015 0.000 2.280 251 K HA -0.148 4.172 4.320 -0.001 0.000 0.202 251 K C 1.420 178.021 176.600 0.003 0.000 1.047 251 K CA 1.498 57.793 56.287 0.013 0.000 0.942 251 K CB -0.250 32.258 32.500 0.012 0.000 0.739 251 K HN 0.461 nan 8.250 nan 0.000 0.457 252 D N -0.484 119.903 120.400 -0.021 0.000 2.349 252 D HA 0.061 4.700 4.640 -0.001 0.000 0.215 252 D C 0.042 176.252 176.300 -0.151 0.000 1.016 252 D CA 0.425 54.386 54.000 -0.065 0.000 0.870 252 D CB 0.533 41.289 40.800 -0.073 0.000 0.917 252 D HN 0.218 nan 8.370 nan 0.000 0.524 253 I N 1.259 121.779 120.570 -0.083 0.000 2.418 253 I HA 0.162 4.332 4.170 -0.001 0.000 0.287 253 I C -0.476 175.673 176.117 0.055 0.000 1.008 253 I CA -0.831 60.419 61.300 -0.082 0.000 1.104 253 I CB 2.017 39.983 38.000 -0.056 0.000 1.264 253 I HN -0.325 nan 8.210 nan 0.000 0.438 254 Q N 6.193 126.113 119.800 0.200 0.000 2.333 254 Q HA 0.627 4.967 4.340 -0.001 0.000 0.265 254 Q C -1.820 174.210 176.000 0.051 0.000 0.989 254 Q CA -0.470 55.414 55.803 0.134 0.000 0.842 254 Q CB 1.897 30.730 28.738 0.157 0.000 1.262 254 Q HN 0.477 nan 8.270 nan 0.000 0.451 255 V N 3.625 123.503 119.914 -0.060 0.000 2.612 255 V HA 0.937 5.056 4.120 -0.001 0.000 0.301 255 V C -0.144 175.749 176.094 -0.336 0.000 1.059 255 V CA -0.085 62.092 62.300 -0.205 0.000 0.886 255 V CB 1.821 33.602 31.823 -0.070 0.000 1.007 255 V HN 0.840 nan 8.190 nan 0.000 0.426 256 G N 3.126 111.502 108.800 -0.707 0.000 2.725 256 G HA2 0.892 4.852 3.960 -0.001 0.000 0.288 256 G HA3 0.892 4.852 3.960 -0.001 0.000 0.288 256 G C -1.875 172.379 174.900 -1.076 0.000 1.399 256 G CA -0.562 44.132 45.100 -0.676 0.000 0.859 256 G HN 0.392 nan 8.290 nan 0.000 0.479 257 F N -0.884 118.945 119.950 -0.201 0.000 2.693 257 F HA 0.599 5.125 4.527 -0.001 0.000 0.309 257 F C -0.075 175.651 175.800 -0.124 0.000 1.129 257 F CA -0.953 56.967 58.000 -0.134 0.000 0.948 257 F CB 2.225 41.194 39.000 -0.051 0.000 1.315 257 F HN 0.582 nan 8.300 nan 0.000 0.447 258 I N 0.325 120.951 120.570 0.093 0.000 2.608 258 I HA 1.027 5.196 4.170 -0.001 0.000 0.295 258 I C -1.071 175.062 176.117 0.028 0.000 1.049 258 I CA -0.792 60.467 61.300 -0.069 0.000 1.063 258 I CB 1.965 39.869 38.000 -0.161 0.000 1.248 258 I HN 0.682 nan 8.210 nan 0.000 0.424 259 A N 5.118 127.945 122.820 0.012 0.000 2.566 259 A HA 0.936 5.256 4.320 -0.001 0.000 0.292 259 A C -1.794 175.843 177.584 0.089 0.000 1.112 259 A CA -0.635 51.433 52.037 0.052 0.000 0.707 259 A CB 2.121 21.139 19.000 0.031 0.000 1.302 259 A HN 0.769 nan 8.150 nan 0.000 0.409 260 L N 1.390 122.664 121.223 0.085 0.000 2.482 260 L HA 0.593 4.933 4.340 -0.001 0.000 0.263 260 L C -0.848 176.064 176.870 0.070 0.000 0.957 260 L CA -0.319 54.586 54.840 0.110 0.000 0.836 260 L CB 2.171 44.294 42.059 0.107 0.000 1.324 260 L HN 0.999 nan 8.230 nan 0.000 0.406 261 N N 1.992 120.733 118.700 0.067 0.000 2.563 261 N HA 0.341 5.081 4.740 -0.001 0.000 0.288 261 N C 0.387 175.920 175.510 0.040 0.000 1.246 261 N CA -0.695 52.380 53.050 0.040 0.000 0.946 261 N CB 0.547 39.050 38.487 0.027 0.000 1.213 261 N HN 0.448 nan 8.380 nan 0.000 0.578 262 K N -0.530 119.885 120.400 0.025 0.000 2.281 262 K HA -0.030 4.290 4.320 -0.001 0.000 0.203 262 K C 0.483 177.101 176.600 0.030 0.000 1.046 262 K CA 1.440 57.739 56.287 0.021 0.000 0.938 262 K CB -0.061 32.447 32.500 0.013 0.000 0.737 262 K HN 0.446 nan 8.250 nan 0.000 0.458 263 K N -1.170 119.251 120.400 0.035 0.000 2.404 263 K HA 0.254 4.574 4.320 -0.001 0.000 0.194 263 K C 0.757 177.394 176.600 0.063 0.000 1.023 263 K CA 0.635 56.946 56.287 0.040 0.000 1.094 263 K CB 0.430 32.947 32.500 0.029 0.000 0.841 263 K HN 0.291 nan 8.250 nan 0.000 0.523 264 G N 0.665 109.514 108.800 0.082 0.000 2.159 264 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.256 264 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.256 264 G C -0.307 174.697 174.900 0.173 0.000 0.977 264 G CA 0.008 45.185 45.100 0.128 0.000 0.652 264 G HN 0.388 nan 8.290 nan 0.000 0.531 265 E N -0.367 119.899 120.200 0.109 0.000 2.366 265 E HA 0.565 4.915 4.350 -0.001 0.000 0.266 265 E C 0.114 176.791 176.600 0.129 0.000 1.051 265 E CA -0.230 56.203 56.400 0.056 0.000 0.884 265 E CB 0.538 30.231 29.700 -0.011 0.000 1.006 265 E HN 0.653 nan 8.360 nan 0.000 0.417 266 Y N -1.150 119.182 120.300 0.054 0.000 2.638 266 Y HA 0.833 5.382 4.550 -0.001 0.000 0.339 266 Y C -0.203 175.718 175.900 0.036 0.000 1.084 266 Y CA -1.054 57.075 58.100 0.047 0.000 1.068 266 Y CB 1.527 40.037 38.460 0.084 0.000 1.294 266 Y HN 0.530 nan 8.280 nan 0.000 0.480 267 G N -0.222 108.683 108.800 0.175 0.000 2.608 267 G HA2 0.806 4.766 3.960 -0.001 0.000 0.291 267 G HA3 0.806 4.766 3.960 -0.001 0.000 0.291 267 G C -2.156 172.723 174.900 -0.034 0.000 1.425 267 G CA -0.524 44.617 45.100 0.069 0.000 0.787 267 G HN 1.486 nan 8.290 nan 0.000 0.484 268 A N -0.826 121.990 122.820 -0.006 0.000 2.605 268 A HA 0.846 5.166 4.320 -0.001 0.000 0.294 268 A C -2.105 175.606 177.584 0.211 0.000 1.062 268 A CA -0.542 51.465 52.037 -0.049 0.000 0.682 268 A CB 1.537 20.235 19.000 -0.505 0.000 1.278 268 A HN 1.878 nan 8.150 nan 0.000 0.410 269 Y N -0.719 119.623 120.300 0.071 0.000 2.604 269 Y HA 0.561 5.111 4.550 -0.001 0.000 0.331 269 Y C -0.694 175.257 175.900 0.085 0.000 1.158 269 Y CA -0.458 57.708 58.100 0.111 0.000 1.056 269 Y CB 1.772 40.291 38.460 0.098 0.000 1.330 269 Y HN 1.134 nan 8.280 nan 0.000 0.457 270 C N 3.843 123.077 119.300 -0.111 0.000 3.171 270 C HA 0.480 4.940 4.460 -0.001 0.000 0.308 270 C C 1.392 176.414 174.990 0.054 0.000 1.334 270 C CA -0.807 58.190 59.018 -0.036 0.000 1.473 270 C CB 1.410 29.077 27.740 -0.123 0.000 1.866 270 C HN 0.972 nan 8.230 nan 0.000 0.465 271 I N 0.376 120.993 120.570 0.078 0.000 2.233 271 I HA -0.112 4.057 4.170 -0.001 0.000 0.243 271 I C 1.027 177.215 176.117 0.118 0.000 1.093 271 I CA 1.555 62.934 61.300 0.130 0.000 1.380 271 I CB -0.134 37.920 38.000 0.091 0.000 1.067 271 I HN 0.650 nan 8.210 nan 0.000 0.413 272 Q N 0.229 120.052 119.800 0.039 0.000 2.351 272 Q HA 0.248 4.588 4.340 -0.001 0.000 0.273 272 Q C -0.939 174.948 176.000 -0.189 0.000 1.077 272 Q CA -0.822 54.954 55.803 -0.046 0.000 0.843 272 Q CB 2.215 30.933 28.738 -0.034 0.000 1.367 272 Q HN 0.009 nan 8.270 nan 0.000 0.449 273 D N -1.117 118.925 120.400 -0.596 0.000 2.377 273 D HA 0.375 5.014 4.640 -0.001 0.000 0.245 273 D C 0.771 176.905 176.300 -0.276 0.000 1.196 273 D CA 1.448 54.963 54.000 -0.808 0.000 0.962 273 D CB 0.702 40.582 40.800 -1.534 0.000 1.127 273 D HN 0.652 nan 8.370 nan 0.000 0.471 274 G N 0.279 108.990 108.800 -0.148 0.000 2.213 274 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.226 274 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.226 274 G C 0.188 175.171 174.900 0.138 0.000 0.992 274 G CA 0.073 45.176 45.100 0.005 0.000 0.632 274 G HN 0.474 nan 8.290 nan 0.000 0.511 275 F N 2.867 122.766 119.950 -0.085 0.000 2.371 275 F HA 0.648 5.175 4.527 -0.001 0.000 0.329 275 F C 0.122 175.796 175.800 -0.210 0.000 1.107 275 F CA -0.659 57.163 58.000 -0.297 0.000 1.137 275 F CB 1.026 39.755 39.000 -0.452 0.000 1.214 275 F HN 0.468 nan 8.300 nan 0.000 0.536 276 N N 3.306 121.214 118.700 -1.320 0.000 2.416 276 N HA 0.620 5.360 4.740 -0.001 0.000 0.276 276 N C -1.774 173.024 175.510 -1.187 0.000 1.261 276 N CA -0.813 51.702 53.050 -0.891 0.000 0.790 276 N CB 1.745 39.962 38.487 -0.451 0.000 1.554 276 N HN 0.519 nan 8.380 nan 0.000 0.481 277 F N -2.118 117.387 119.950 -0.741 0.000 2.599 277 F HA 0.967 5.493 4.527 -0.001 0.000 0.311 277 F C -1.098 174.536 175.800 -0.276 0.000 1.076 277 F CA -1.544 56.157 58.000 -0.498 0.000 0.937 277 F CB 1.433 40.258 39.000 -0.290 0.000 1.282 277 F HN 0.690 nan 8.300 nan 0.000 0.460 278 A N 2.044 124.785 122.820 -0.132 0.000 2.305 278 A HA 0.759 5.079 4.320 -0.001 0.000 0.322 278 A C -1.345 176.184 177.584 -0.092 0.000 1.187 278 A CA -0.793 51.129 52.037 -0.193 0.000 0.825 278 A CB 1.235 20.169 19.000 -0.109 0.000 1.164 278 A HN 0.782 nan 8.150 nan 0.000 0.498 279 V N 3.827 123.609 119.914 -0.221 0.000 2.487 279 V HA 0.398 4.517 4.120 -0.001 0.000 0.298 279 V C -0.928 175.048 176.094 -0.196 0.000 1.028 279 V CA -0.474 61.697 62.300 -0.216 0.000 0.860 279 V CB 1.629 33.193 31.823 -0.433 0.000 0.991 279 V HN 0.953 nan 8.190 nan 0.000 0.427 280 H N 4.582 123.510 119.070 -0.238 0.000 2.658 280 H HA 0.646 5.202 4.556 -0.001 0.000 0.337 280 H C -1.056 174.016 175.328 -0.426 0.000 1.009 280 H CA -0.758 55.060 56.048 -0.383 0.000 1.231 280 H CB 1.819 31.348 29.762 -0.388 0.000 1.508 280 H HN 0.914 nan 8.280 nan 0.000 0.517 281 D N 1.861 122.170 120.400 -0.152 0.000 3.158 281 D HA 0.036 4.676 4.640 -0.001 0.000 0.314 281 D C 0.569 176.811 176.300 -0.096 0.000 1.308 281 D CA -0.501 53.460 54.000 -0.064 0.000 1.001 281 D CB 0.540 41.401 40.800 0.101 0.000 1.389 281 D HN 0.234 nan 8.370 nan 0.000 0.595 282 Q N -0.999 118.892 119.800 0.152 0.000 2.439 282 Q HA 0.064 4.403 4.340 -0.001 0.000 0.211 282 Q C 1.067 177.095 176.000 0.047 0.000 0.978 282 Q CA 1.071 56.975 55.803 0.169 0.000 0.897 282 Q CB -0.006 28.848 28.738 0.193 0.000 0.956 282 Q HN 0.215 nan 8.270 nan 0.000 0.483 283 K N -0.687 119.704 120.400 -0.014 0.000 2.444 283 K HA 0.213 4.532 4.320 -0.001 0.000 0.193 283 K C 0.520 177.031 176.600 -0.148 0.000 1.024 283 K CA 0.733 56.990 56.287 -0.051 0.000 1.077 283 K CB 0.390 32.873 32.500 -0.029 0.000 0.833 283 K HN 0.260 nan 8.250 nan 0.000 0.517 284 G N 1.419 110.061 108.800 -0.263 0.000 2.549 284 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.404 284 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.404 284 G C -1.133 173.264 174.900 -0.838 0.000 1.292 284 G CA -0.787 44.004 45.100 -0.515 0.000 0.935 284 G HN 0.236 nan 8.290 nan 0.000 0.512 285 N N 0.770 118.874 118.700 -0.993 0.000 2.421 285 N HA 0.735 5.475 4.740 -0.001 0.000 0.285 285 N C 0.248 175.506 175.510 -0.420 0.000 1.027 285 N CA -0.470 52.086 53.050 -0.824 0.000 0.918 285 N CB 0.752 38.726 38.487 -0.855 0.000 1.152 285 N HN 0.924 nan 8.380 nan 0.000 0.485 286 R N 2.648 122.947 120.500 -0.336 0.000 2.734 286 R HA 0.433 4.773 4.340 -0.001 0.000 0.271 286 R C -1.765 174.349 176.300 -0.310 0.000 1.021 286 R CA -0.665 55.271 56.100 -0.274 0.000 0.893 286 R CB 0.327 30.488 30.300 -0.231 0.000 1.244 286 R HN 0.388 nan 8.270 nan 0.000 0.464 287 L N 1.497 122.541 121.223 -0.299 0.000 2.282 287 L HA 0.500 4.839 4.340 -0.001 0.000 0.288 287 L C 0.239 176.850 176.870 -0.432 0.000 1.033 287 L CA -0.388 54.225 54.840 -0.377 0.000 0.807 287 L CB 1.422 43.308 42.059 -0.288 0.000 1.209 287 L HN 0.562 nan 8.230 nan 0.000 0.423 288 E N 1.320 121.090 120.200 -0.717 0.000 2.281 288 E HA 0.559 4.908 4.350 -0.001 0.000 0.262 288 E C -1.010 175.254 176.600 -0.561 0.000 0.933 288 E CA -0.832 55.185 56.400 -0.638 0.000 0.809 288 E CB 2.374 31.652 29.700 -0.703 0.000 1.242 288 E HN 0.476 nan 8.360 nan 0.000 0.418 289 T N 0.569 115.010 114.554 -0.188 0.000 2.786 289 T HA 0.472 4.822 4.350 -0.001 0.000 0.283 289 T C -2.445 172.374 174.700 0.197 0.000 0.992 289 T CA -1.825 60.274 62.100 -0.002 0.000 0.954 289 T CB 1.157 70.026 68.868 0.000 0.000 0.934 289 T HN 0.141 nan 8.240 nan 0.000 0.440 290 P HA 0.443 nan 4.420 nan 0.000 0.274 290 P C 0.642 178.014 177.300 0.119 0.000 1.256 290 P CA -0.361 62.913 63.100 0.289 0.000 0.795 290 P CB 0.300 32.177 31.700 0.295 0.000 1.038 291 G N -0.194 108.584 108.800 -0.036 0.000 2.599 291 G HA2 0.558 4.517 3.960 -0.001 0.000 0.264 291 G HA3 0.558 4.517 3.960 -0.001 0.000 0.264 291 G C -1.087 173.284 174.900 -0.883 0.000 1.200 291 G CA -0.431 44.483 45.100 -0.310 0.000 0.896 291 G HN 0.500 nan 8.290 nan 0.000 0.536 292 F N -2.681 116.824 119.950 -0.742 0.000 2.619 292 F HA 0.714 5.241 4.527 -0.001 0.000 0.308 292 F C 0.609 176.310 175.800 -0.165 0.000 1.097 292 F CA -0.945 56.669 58.000 -0.643 0.000 0.953 292 F CB 1.287 40.130 39.000 -0.261 0.000 1.287 292 F HN 0.610 nan 8.300 nan 0.000 0.446 293 A N 1.409 124.381 122.820 0.254 0.000 1.874 293 A HA 0.107 4.426 4.320 -0.001 0.000 0.214 293 A C 0.893 178.628 177.584 0.253 0.000 1.189 293 A CA 0.748 52.968 52.037 0.306 0.000 0.615 293 A CB -0.491 18.703 19.000 0.323 0.000 0.830 293 A HN 0.706 nan 8.150 nan 0.000 0.443 294 L N 2.094 123.492 121.223 0.291 0.000 2.623 294 L HA 0.135 4.475 4.340 -0.001 0.000 0.281 294 L C 0.020 177.086 176.870 0.326 0.000 1.150 294 L CA 0.064 55.043 54.840 0.231 0.000 0.965 294 L CB -0.586 41.560 42.059 0.145 0.000 1.303 294 L HN 0.143 nan 8.230 nan 0.000 0.467 295 K N 0.000 120.546 120.400 0.244 0.000 2.780 295 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 295 K CA 0.000 56.437 56.287 0.250 0.000 0.838 295 K CB 0.000 32.576 32.500 0.127 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543