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 1tt7_1_E DATA FIRST_RESID 2 DATA SEQUENCE STLFQALQAE KNADDVSVHV KTISTEDLPK DGVLIKVAYS GINYKDGLAG DATA SEQUENCE KAGGNIVREY PLILGIDAAG TVVSSNDPRF AEGDEVIATS YELGVSRDGG DATA SEQUENCE LSEYASVPGD WLVPLPQNLS LKEAXVYGTA GFTAALSVHR LEQNGLSPEK DATA SEQUENCE GSVLVTGATG GVGGIAVSXL NKRGYDVVAS TGNREAADYL KQLGASEVIS DATA SEQUENCE REDVYDGTLK ALSKQQWQGA VDPVGGKQLA SLLSKIQYGG SVAVSGLTGG DATA SEQUENCE GEVPATVYPF ILRGVSLLGI DSVYCPXDVR AAVWERXSSD LKPDQLLTIV DATA SEQUENCE DREVSLEETP GALKDILQNR IQGRVIVKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.557 174.600 -0.072 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 3 T N 2.515 117.009 114.554 -0.099 0.000 2.893 3 T HA 0.580 4.933 4.350 0.005 0.000 0.293 3 T C -0.526 174.123 174.700 -0.085 0.000 1.027 3 T CA -0.760 61.285 62.100 -0.091 0.000 0.988 3 T CB 1.108 69.900 68.868 -0.127 0.000 1.043 3 T HN 0.663 nan 8.240 nan 0.000 0.461 4 L N 3.900 125.072 121.223 -0.084 0.000 2.326 4 L HA 0.664 5.007 4.340 0.005 0.000 0.278 4 L C -0.484 176.369 176.870 -0.029 0.000 1.092 4 L CA -0.576 54.163 54.840 -0.167 0.000 0.810 4 L CB 0.167 42.147 42.059 -0.132 0.000 1.153 4 L HN 0.664 nan 8.230 nan 0.000 0.439 5 F N -0.150 119.805 119.950 0.008 0.000 2.650 5 F HA 0.593 5.124 4.527 0.006 0.000 0.320 5 F C -0.745 175.089 175.800 0.057 0.000 1.091 5 F CA -1.288 56.755 58.000 0.073 0.000 0.962 5 F CB 0.975 40.086 39.000 0.185 0.000 1.363 5 F HN 0.210 nan 8.300 nan 0.000 0.482 6 Q N 1.447 121.469 119.800 0.369 0.000 2.256 6 Q HA 0.695 5.039 4.340 0.005 0.000 0.254 6 Q C -0.849 175.342 176.000 0.318 0.000 0.916 6 Q CA -0.472 55.471 55.803 0.233 0.000 0.932 6 Q CB 1.661 30.481 28.738 0.137 0.000 1.207 6 Q HN 0.950 nan 8.270 nan 0.000 0.426 7 A N 3.225 126.191 122.820 0.243 0.000 2.398 7 A HA 0.461 4.784 4.320 0.005 0.000 0.301 7 A C -0.920 176.747 177.584 0.139 0.000 1.041 7 A CA -0.699 51.478 52.037 0.234 0.000 0.711 7 A CB 1.149 20.355 19.000 0.344 0.000 1.240 7 A HN 0.739 nan 8.150 nan 0.000 0.420 8 L N 2.682 123.969 121.223 0.107 0.000 2.433 8 L HA 0.252 4.595 4.340 0.005 0.000 0.284 8 L C 0.175 177.094 176.870 0.082 0.000 1.120 8 L CA 0.125 55.014 54.840 0.081 0.000 0.879 8 L CB 0.439 42.530 42.059 0.054 0.000 1.232 8 L HN 0.892 nan 8.230 nan 0.000 0.454 9 Q N 3.869 123.724 119.800 0.092 0.000 2.316 9 Q HA 0.602 4.945 4.340 0.005 0.000 0.264 9 Q C -0.987 175.072 176.000 0.098 0.000 0.987 9 Q CA -0.714 55.144 55.803 0.093 0.000 0.852 9 Q CB 2.041 30.835 28.738 0.093 0.000 1.287 9 Q HN 0.748 nan 8.270 nan 0.000 0.448 10 A N 4.207 127.094 122.820 0.112 0.000 2.301 10 A HA 0.520 4.843 4.320 0.005 0.000 0.312 10 A C -0.852 176.857 177.584 0.208 0.000 1.182 10 A CA -0.389 51.742 52.037 0.156 0.000 0.826 10 A CB 0.876 20.006 19.000 0.216 0.000 1.134 10 A HN 0.844 nan 8.150 nan 0.000 0.501 11 E N 1.018 121.307 120.200 0.149 0.000 2.272 11 E HA 0.295 4.649 4.350 0.005 0.000 0.269 11 E C -1.171 175.417 176.600 -0.020 0.000 0.877 11 E CA -0.680 55.789 56.400 0.114 0.000 0.755 11 E CB 2.359 32.108 29.700 0.081 0.000 1.192 11 E HN 0.587 nan 8.360 nan 0.000 0.422 12 K N 3.374 123.729 120.400 -0.075 0.000 2.300 12 K HA 0.230 4.554 4.320 0.005 0.000 0.264 12 K C -0.831 175.716 176.600 -0.089 0.000 1.083 12 K CA -0.323 55.830 56.287 -0.222 0.000 0.958 12 K CB 0.320 32.558 32.500 -0.436 0.000 1.318 12 K HN 0.418 nan 8.250 nan 0.000 0.448 13 N N 3.356 122.015 118.700 -0.069 0.000 2.406 13 N HA 0.067 4.811 4.740 0.005 0.000 0.251 13 N C 0.481 175.965 175.510 -0.043 0.000 1.069 13 N CA 0.526 53.555 53.050 -0.036 0.000 0.947 13 N CB 1.536 40.012 38.487 -0.019 0.000 1.111 13 N HN 0.788 nan 8.380 nan 0.000 0.497 14 A N 3.705 126.506 122.820 -0.032 0.000 1.346 14 A HA -0.269 4.054 4.320 0.005 0.000 0.342 14 A C 0.582 178.140 177.584 -0.043 0.000 1.689 14 A CA 1.771 53.791 52.037 -0.029 0.000 1.090 14 A CB -1.044 17.942 19.000 -0.023 0.000 1.472 14 A HN 0.673 nan 8.150 nan 0.000 0.721 15 D N 0.053 120.420 120.400 -0.056 0.000 2.672 15 D HA 0.299 4.942 4.640 0.005 0.000 0.287 15 D C -1.141 175.104 176.300 -0.092 0.000 1.559 15 D CA 0.100 54.059 54.000 -0.068 0.000 0.796 15 D CB 0.381 41.156 40.800 -0.043 0.000 1.181 15 D HN 0.545 nan 8.370 nan 0.000 0.458 16 D N 0.648 120.982 120.400 -0.110 0.000 2.896 16 D HA 0.213 4.856 4.640 0.005 0.000 0.241 16 D C -0.062 176.140 176.300 -0.163 0.000 1.188 16 D CA -0.431 53.499 54.000 -0.117 0.000 0.879 16 D CB 3.404 44.162 40.800 -0.070 0.000 1.553 16 D HN -0.253 nan 8.370 nan 0.000 0.515 17 V N 2.070 121.863 119.914 -0.201 0.000 2.488 17 V HA 0.089 4.212 4.120 0.005 0.000 0.277 17 V C 1.485 177.517 176.094 -0.102 0.000 1.046 17 V CA 0.150 62.318 62.300 -0.220 0.000 0.986 17 V CB 1.415 33.091 31.823 -0.244 0.000 0.989 17 V HN 0.595 nan 8.190 nan 0.000 0.475 18 S N 4.142 119.806 115.700 -0.059 0.000 2.339 18 S HA 0.072 4.546 4.470 0.005 0.000 0.213 18 S C 0.531 175.082 174.600 -0.081 0.000 1.033 18 S CA 0.814 59.003 58.200 -0.018 0.000 0.950 18 S CB 0.054 63.295 63.200 0.069 0.000 0.893 18 S HN 0.931 nan 8.310 nan 0.000 0.492 19 V N 3.964 123.856 119.914 -0.038 0.000 3.497 19 V HA -0.090 4.033 4.120 0.005 0.000 0.484 19 V C -0.901 175.047 176.094 -0.243 0.000 0.682 19 V CA 0.674 62.927 62.300 -0.079 0.000 2.014 19 V CB -1.627 30.141 31.823 -0.091 0.000 2.451 19 V HN 0.719 nan 8.190 nan 0.000 0.502 20 H N 2.160 121.247 119.070 0.029 0.000 3.046 20 H HA 0.565 5.124 4.556 0.005 0.000 0.361 20 H C -0.687 174.658 175.328 0.029 0.000 1.235 20 H CA -0.486 55.575 56.048 0.023 0.000 1.146 20 H CB 2.330 32.101 29.762 0.015 0.000 1.859 20 H HN 0.443 nan 8.280 nan 0.000 0.548 21 V N 3.727 123.758 119.914 0.195 0.000 2.432 21 V HA 0.246 4.369 4.120 0.005 0.000 0.271 21 V C 0.185 176.334 176.094 0.091 0.000 1.046 21 V CA -0.109 62.263 62.300 0.120 0.000 0.945 21 V CB 0.705 32.585 31.823 0.095 0.000 0.992 21 V HN 0.616 nan 8.190 nan 0.000 0.471 22 K N 2.018 122.460 120.400 0.070 0.000 2.509 22 K HA 0.606 4.929 4.320 0.005 0.000 0.266 22 K C -0.864 175.736 176.600 -0.001 0.000 0.987 22 K CA -0.839 55.464 56.287 0.026 0.000 0.868 22 K CB 1.700 34.209 32.500 0.016 0.000 1.421 22 K HN 0.328 nan 8.250 nan 0.000 0.444 23 T N 2.225 116.751 114.554 -0.046 0.000 2.779 23 T HA 0.270 4.623 4.350 0.005 0.000 0.296 23 T C -0.053 174.520 174.700 -0.211 0.000 0.938 23 T CA -0.270 61.760 62.100 -0.117 0.000 1.119 23 T CB -0.176 68.632 68.868 -0.101 0.000 0.891 23 T HN 0.292 nan 8.240 nan 0.000 0.526 24 I N 2.368 122.677 120.570 -0.434 0.000 2.509 24 I HA 0.372 4.545 4.170 0.005 0.000 0.293 24 I C 0.631 176.105 176.117 -1.072 0.000 1.020 24 I CA -0.756 60.193 61.300 -0.585 0.000 1.088 24 I CB 1.844 39.625 38.000 -0.365 0.000 1.267 24 I HN 0.533 nan 8.210 nan 0.000 0.430 25 S N 2.652 118.010 115.700 -0.571 0.000 2.645 25 S HA 0.262 4.735 4.470 0.005 0.000 0.266 25 S C 1.274 175.745 174.600 -0.215 0.000 1.258 25 S CA -0.122 57.829 58.200 -0.414 0.000 0.990 25 S CB 0.951 64.033 63.200 -0.196 0.000 0.967 25 S HN 0.694 nan 8.310 nan 0.000 0.556 26 T N 2.409 116.947 114.554 -0.027 0.000 2.867 26 T HA -0.041 4.312 4.350 0.005 0.000 0.268 26 T C 1.352 176.087 174.700 0.058 0.000 1.057 26 T CA 1.369 63.540 62.100 0.119 0.000 1.136 26 T CB -0.272 68.591 68.868 -0.009 0.000 0.874 26 T HN 0.685 nan 8.240 nan 0.000 0.466 27 E N 0.788 120.988 120.200 0.001 0.000 2.347 27 E HA -0.085 4.269 4.350 0.005 0.000 0.196 27 E C 1.447 178.051 176.600 0.007 0.000 1.008 27 E CA 0.720 57.118 56.400 -0.003 0.000 0.852 27 E CB -0.025 29.662 29.700 -0.022 0.000 0.783 27 E HN 0.458 nan 8.360 nan 0.000 0.505 28 D N 0.320 120.727 120.400 0.011 0.000 2.234 28 D HA 0.010 4.653 4.640 0.005 0.000 0.205 28 D C 0.314 176.650 176.300 0.059 0.000 0.962 28 D CA 0.364 54.375 54.000 0.019 0.000 0.855 28 D CB 0.184 40.977 40.800 -0.012 0.000 0.951 28 D HN 0.036 nan 8.370 nan 0.000 0.500 29 L N 1.632 122.919 121.223 0.106 0.000 2.485 29 L HA 0.152 4.495 4.340 0.005 0.000 0.275 29 L C -1.890 175.011 176.870 0.051 0.000 1.207 29 L CA -1.628 53.276 54.840 0.106 0.000 0.855 29 L CB -0.092 42.046 42.059 0.133 0.000 1.114 29 L HN -0.160 nan 8.230 nan 0.000 0.485 30 P HA -0.043 nan 4.420 nan 0.000 0.261 30 P C -0.038 177.259 177.300 -0.005 0.000 1.173 30 P CA 0.315 63.422 63.100 0.012 0.000 0.760 30 P CB 0.445 32.150 31.700 0.007 0.000 0.783 31 K N 1.608 122.002 120.400 -0.010 0.000 2.097 31 K HA -0.076 4.248 4.320 0.005 0.000 0.205 31 K C 0.644 177.223 176.600 -0.035 0.000 1.050 31 K CA 0.978 57.255 56.287 -0.018 0.000 0.938 31 K CB -0.185 32.306 32.500 -0.014 0.000 0.718 31 K HN 0.671 nan 8.250 nan 0.000 0.442 32 D N 0.443 120.815 120.400 -0.047 0.000 2.348 32 D HA 0.274 4.918 4.640 0.005 0.000 0.253 32 D C 0.643 176.877 176.300 -0.110 0.000 1.161 32 D CA 0.423 54.379 54.000 -0.075 0.000 0.876 32 D CB 1.228 41.980 40.800 -0.080 0.000 1.160 32 D HN 0.274 nan 8.370 nan 0.000 0.459 33 G N 0.529 109.254 108.800 -0.125 0.000 2.362 33 G HA2 0.067 4.031 3.960 0.005 0.000 0.517 33 G HA3 0.067 4.031 3.960 0.005 0.000 0.517 33 G C -1.282 173.541 174.900 -0.128 0.000 1.256 33 G CA -0.405 44.595 45.100 -0.167 0.000 1.027 33 G HN 0.658 nan 8.290 nan 0.000 0.491 34 V N 0.546 120.362 119.914 -0.163 0.000 2.547 34 V HA 0.678 4.801 4.120 0.005 0.000 0.299 34 V C 0.746 176.769 176.094 -0.119 0.000 1.040 34 V CA -0.779 61.435 62.300 -0.144 0.000 0.913 34 V CB 1.644 33.326 31.823 -0.235 0.000 0.992 34 V HN 0.781 nan 8.190 nan 0.000 0.449 35 L N 4.756 125.938 121.223 -0.069 0.000 2.276 35 L HA 0.568 4.911 4.340 0.005 0.000 0.286 35 L C -1.117 175.733 176.870 -0.034 0.000 1.061 35 L CA -0.264 54.559 54.840 -0.028 0.000 0.807 35 L CB 1.133 43.202 42.059 0.017 0.000 1.177 35 L HN 0.564 nan 8.230 nan 0.000 0.429 36 I N 4.785 125.324 120.570 -0.050 0.000 2.478 36 I HA 0.228 4.401 4.170 0.005 0.000 0.287 36 I C -0.236 175.776 176.117 -0.175 0.000 1.042 36 I CA -0.375 60.865 61.300 -0.100 0.000 1.067 36 I CB 1.854 39.769 38.000 -0.141 0.000 1.233 36 I HN 0.385 nan 8.210 nan 0.000 0.431 37 K N 5.066 125.304 120.400 -0.270 0.000 2.336 37 K HA 0.230 4.553 4.320 0.005 0.000 0.290 37 K C 0.662 177.045 176.600 -0.362 0.000 1.067 37 K CA -0.075 55.857 56.287 -0.592 0.000 0.962 37 K CB 0.761 32.892 32.500 -0.615 0.000 1.008 37 K HN 0.537 nan 8.250 nan 0.000 0.467 38 V N 4.252 123.958 119.914 -0.347 0.000 2.244 38 V HA -0.287 3.836 4.120 0.005 0.000 0.244 38 V C 1.704 177.716 176.094 -0.136 0.000 1.042 38 V CA 2.147 64.330 62.300 -0.195 0.000 1.006 38 V CB -0.942 30.782 31.823 -0.164 0.000 0.641 38 V HN 1.116 nan 8.190 nan 0.000 0.446 39 A N -1.972 120.732 122.820 -0.194 0.000 3.925 39 A HA -0.318 4.005 4.320 0.005 0.000 0.247 39 A C 0.416 177.804 177.584 -0.327 0.000 0.630 39 A CA 2.289 54.197 52.037 -0.215 0.000 1.174 39 A CB -1.599 17.332 19.000 -0.115 0.000 1.222 39 A HN 0.646 nan 8.150 nan 0.000 0.676 40 Y N -1.007 119.251 120.300 -0.070 0.000 2.361 40 Y HA 0.617 5.171 4.550 0.006 0.000 0.328 40 Y C 0.372 176.253 175.900 -0.033 0.000 1.044 40 Y CA 0.421 58.496 58.100 -0.041 0.000 1.085 40 Y CB 2.119 40.562 38.460 -0.029 0.000 1.194 40 Y HN 0.484 nan 8.280 nan 0.000 0.438 41 S N 1.600 117.376 115.700 0.126 0.000 2.900 41 S HA 0.960 5.433 4.470 0.005 0.000 0.320 41 S C -0.545 174.114 174.600 0.099 0.000 1.130 41 S CA -0.162 58.087 58.200 0.082 0.000 0.863 41 S CB 1.853 65.070 63.200 0.028 0.000 1.295 41 S HN 0.941 nan 8.310 nan 0.000 0.596 42 G N 0.272 109.115 108.800 0.072 0.000 2.660 42 G HA2 0.564 4.527 3.960 0.005 0.000 0.290 42 G HA3 0.564 4.527 3.960 0.005 0.000 0.290 42 G C -1.949 172.982 174.900 0.053 0.000 1.432 42 G CA -0.515 44.627 45.100 0.071 0.000 0.807 42 G HN 0.537 nan 8.290 nan 0.000 0.485 43 I N 1.685 122.286 120.570 0.051 0.000 2.355 43 I HA 0.363 4.536 4.170 0.005 0.000 0.288 43 I C -0.275 175.876 176.117 0.056 0.000 0.999 43 I CA -0.855 60.471 61.300 0.043 0.000 1.163 43 I CB 0.957 38.977 38.000 0.034 0.000 1.316 43 I HN 0.480 nan 8.210 nan 0.000 0.454 44 N N 3.403 122.136 118.700 0.055 0.000 2.471 44 N HA 0.235 4.978 4.740 0.005 0.000 0.288 44 N C 0.634 176.202 175.510 0.096 0.000 1.220 44 N CA -0.450 52.650 53.050 0.082 0.000 0.893 44 N CB 1.460 39.991 38.487 0.073 0.000 1.256 44 N HN 0.392 nan 8.380 nan 0.000 0.534 45 Y N 0.894 121.200 120.300 0.010 0.000 2.293 45 Y HA -0.023 4.531 4.550 0.005 0.000 0.291 45 Y C 2.052 177.956 175.900 0.006 0.000 1.137 45 Y CA 1.713 59.817 58.100 0.006 0.000 1.202 45 Y CB 0.174 38.636 38.460 0.004 0.000 0.990 45 Y HN 0.574 nan 8.280 nan 0.000 0.537 46 K N -0.067 120.384 120.400 0.084 0.000 2.097 46 K HA -0.167 4.156 4.320 0.005 0.000 0.205 46 K C 1.510 178.084 176.600 -0.044 0.000 1.050 46 K CA 1.601 57.896 56.287 0.012 0.000 0.938 46 K CB -0.149 32.375 32.500 0.039 0.000 0.718 46 K HN 0.326 nan 8.250 nan 0.000 0.442 47 D N -0.158 120.225 120.400 -0.029 0.000 2.144 47 D HA -0.117 4.527 4.640 0.005 0.000 0.199 47 D C 1.765 178.031 176.300 -0.057 0.000 0.984 47 D CA 1.341 55.323 54.000 -0.030 0.000 0.834 47 D CB -0.148 40.647 40.800 -0.008 0.000 0.955 47 D HN 0.454 nan 8.370 nan 0.000 0.465 48 G N 0.827 109.560 108.800 -0.110 0.000 2.408 48 G HA2 -0.162 3.801 3.960 0.005 0.000 0.217 48 G HA3 -0.162 3.801 3.960 0.005 0.000 0.217 48 G C 1.837 176.645 174.900 -0.154 0.000 1.150 48 G CA 0.144 45.157 45.100 -0.146 0.000 0.776 48 G HN 0.233 nan 8.290 nan 0.000 0.542 49 L N 0.634 121.737 121.223 -0.201 0.000 2.093 49 L HA 0.031 4.374 4.340 0.005 0.000 0.208 49 L C 3.304 180.158 176.870 -0.027 0.000 1.085 49 L CA 0.876 55.637 54.840 -0.132 0.000 0.755 49 L CB -0.292 41.684 42.059 -0.138 0.000 0.904 49 L HN 0.282 nan 8.230 nan 0.000 0.435 50 A N 0.024 122.831 122.820 -0.023 0.000 2.015 50 A HA -0.013 4.310 4.320 0.005 0.000 0.219 50 A C 1.928 179.570 177.584 0.096 0.000 1.163 50 A CA 1.402 53.447 52.037 0.013 0.000 0.646 50 A CB -0.682 18.302 19.000 -0.026 0.000 0.806 50 A HN 0.413 nan 8.150 nan 0.000 0.448 51 G N -0.780 108.054 108.800 0.056 0.000 3.959 51 G HA2 0.448 4.411 3.960 0.005 0.000 0.298 51 G HA3 0.448 4.411 3.960 0.005 0.000 0.298 51 G C -0.014 174.904 174.900 0.030 0.000 1.211 51 G CA -0.111 45.031 45.100 0.071 0.000 1.001 51 G HN 0.342 nan 8.290 nan 0.000 0.561 52 K N -0.067 120.358 120.400 0.042 0.000 2.542 52 K HA 0.588 4.911 4.320 0.005 0.000 0.259 52 K C -0.685 175.915 176.600 -0.000 0.000 0.932 52 K CA -0.833 55.447 56.287 -0.010 0.000 0.820 52 K CB 2.075 34.553 32.500 -0.038 0.000 1.345 52 K HN 0.072 nan 8.250 nan 0.000 0.432 53 A N 1.409 124.198 122.820 -0.050 0.000 2.454 53 A HA 0.495 4.818 4.320 0.005 0.000 0.260 53 A C 1.015 178.589 177.584 -0.016 0.000 1.106 53 A CA 1.076 53.078 52.037 -0.058 0.000 0.780 53 A CB -0.418 18.526 19.000 -0.093 0.000 1.044 53 A HN 1.148 nan 8.150 nan 0.000 0.498 54 G N 1.486 110.293 108.800 0.013 0.000 2.159 54 G HA2 -0.103 3.860 3.960 0.005 0.000 0.227 54 G HA3 -0.103 3.860 3.960 0.005 0.000 0.227 54 G C 1.113 176.029 174.900 0.027 0.000 0.986 54 G CA 0.648 45.759 45.100 0.019 0.000 0.651 54 G HN 1.738 nan 8.290 nan 0.000 0.523 55 G N 0.343 109.166 108.800 0.038 0.000 2.421 55 G HA2 0.158 4.122 3.960 0.005 0.000 0.217 55 G HA3 0.158 4.122 3.960 0.005 0.000 0.217 55 G C 0.763 175.684 174.900 0.035 0.000 1.143 55 G CA 1.034 46.149 45.100 0.024 0.000 0.784 55 G HN 1.365 nan 8.290 nan 0.000 0.541 56 N N -1.701 117.032 118.700 0.055 0.000 2.783 56 N HA -0.150 4.593 4.740 0.005 0.000 0.247 56 N C 0.390 175.919 175.510 0.032 0.000 1.089 56 N CA 0.495 53.573 53.050 0.047 0.000 0.690 56 N CB -0.824 37.685 38.487 0.038 0.000 0.991 56 N HN 0.358 nan 8.380 nan 0.000 0.552 57 I N -1.345 119.238 120.570 0.022 0.000 4.033 57 I HA 0.132 4.305 4.170 0.005 0.000 0.296 57 I C 0.090 176.178 176.117 -0.047 0.000 1.210 57 I CA 0.473 61.769 61.300 -0.006 0.000 1.341 57 I CB 0.853 38.846 38.000 -0.013 0.000 1.369 57 I HN -0.034 nan 8.210 nan 0.000 0.453 58 V N 1.675 121.529 119.914 -0.100 0.000 2.394 58 V HA 0.312 4.436 4.120 0.005 0.000 0.282 58 V C 0.789 176.755 176.094 -0.213 0.000 1.031 58 V CA -0.406 61.730 62.300 -0.273 0.000 0.881 58 V CB 1.483 32.918 31.823 -0.647 0.000 0.982 58 V HN 0.131 nan 8.190 nan 0.000 0.451 59 R N 2.169 122.585 120.500 -0.141 0.000 2.024 59 R HA 0.197 4.540 4.340 0.005 0.000 0.216 59 R C 0.330 176.629 176.300 -0.002 0.000 1.259 59 R CA 0.426 56.512 56.100 -0.024 0.000 1.001 59 R CB -0.076 30.225 30.300 0.002 0.000 0.881 59 R HN 0.659 nan 8.270 nan 0.000 0.459 60 E N 0.127 120.305 120.200 -0.037 0.000 2.316 60 E HA 0.038 4.392 4.350 0.005 0.000 0.275 60 E C -0.753 175.811 176.600 -0.060 0.000 1.029 60 E CA 0.362 56.767 56.400 0.009 0.000 0.871 60 E CB 0.465 30.173 29.700 0.012 0.000 1.022 60 E HN 0.233 nan 8.360 nan 0.000 0.418 61 Y N 3.275 123.587 120.300 0.021 0.000 2.708 61 Y HA 0.210 4.764 4.550 0.006 0.000 0.287 61 Y C -1.660 174.253 175.900 0.023 0.000 1.145 61 Y CA -1.465 56.646 58.100 0.020 0.000 1.249 61 Y CB 0.862 39.331 38.460 0.015 0.000 1.152 61 Y HN 0.421 nan 8.280 nan 0.000 0.532 62 P HA 0.211 nan 4.420 nan 0.000 0.208 62 P C -0.783 176.551 177.300 0.057 0.000 1.863 62 P CA 0.078 63.231 63.100 0.088 0.000 1.037 62 P CB 0.508 32.247 31.700 0.065 0.000 1.881 63 L N 1.670 122.925 121.223 0.053 0.000 2.381 63 L HA 0.521 4.864 4.340 0.005 0.000 0.268 63 L C -0.613 176.283 176.870 0.044 0.000 0.997 63 L CA -1.047 53.804 54.840 0.018 0.000 0.818 63 L CB 2.007 44.026 42.059 -0.067 0.000 1.310 63 L HN 0.006 nan 8.230 nan 0.000 0.416 64 I N 4.850 125.449 120.570 0.048 0.000 2.342 64 I HA 0.270 4.444 4.170 0.005 0.000 0.291 64 I C -0.139 175.998 176.117 0.034 0.000 1.010 64 I CA -0.361 60.975 61.300 0.060 0.000 1.308 64 I CB 0.877 38.930 38.000 0.087 0.000 1.400 64 I HN 0.455 nan 8.210 nan 0.000 0.488 65 L N 5.341 126.583 121.223 0.031 0.000 2.475 65 L HA 0.577 4.920 4.340 0.005 0.000 0.253 65 L C 1.211 178.089 176.870 0.014 0.000 1.198 65 L CA 0.160 55.009 54.840 0.014 0.000 0.814 65 L CB 0.470 42.538 42.059 0.015 0.000 1.134 65 L HN 0.913 nan 8.230 nan 0.000 0.478 66 G N -0.141 108.662 108.800 0.005 0.000 4.432 66 G HA2 -0.105 3.859 3.960 0.005 0.000 0.158 66 G HA3 -0.105 3.859 3.960 0.005 0.000 0.158 66 G C 0.732 175.633 174.900 0.003 0.000 1.637 66 G CA 0.498 45.603 45.100 0.007 0.000 0.900 66 G HN 0.895 nan 8.290 nan 0.000 0.292 67 I N -1.148 119.416 120.570 -0.009 0.000 3.627 67 I HA -0.248 3.925 4.170 0.005 0.000 0.181 67 I C -1.225 174.884 176.117 -0.013 0.000 0.402 67 I CA 2.329 63.614 61.300 -0.025 0.000 1.255 67 I CB -1.184 36.796 38.000 -0.033 0.000 1.071 67 I HN 0.228 nan 8.210 nan 0.000 0.266 68 D N 1.599 122.005 120.400 0.010 0.000 2.896 68 D HA 0.839 5.482 4.640 0.005 0.000 0.241 68 D C -0.548 175.766 176.300 0.024 0.000 1.188 68 D CA 0.489 54.508 54.000 0.030 0.000 0.879 68 D CB 2.021 42.857 40.800 0.060 0.000 1.553 68 D HN 0.558 nan 8.370 nan 0.000 0.515 69 A N 0.682 123.511 122.820 0.014 0.000 2.589 69 A HA 0.820 5.144 4.320 0.005 0.000 0.296 69 A C -1.706 175.862 177.584 -0.027 0.000 1.062 69 A CA -0.582 51.452 52.037 -0.005 0.000 0.686 69 A CB 1.913 20.893 19.000 -0.033 0.000 1.282 69 A HN 0.564 nan 8.150 nan 0.000 0.404 70 A N 1.075 123.885 122.820 -0.016 0.000 2.684 70 A HA 0.777 5.100 4.320 0.005 0.000 0.289 70 A C 0.037 177.608 177.584 -0.021 0.000 1.139 70 A CA 0.397 52.407 52.037 -0.045 0.000 0.793 70 A CB 0.386 19.365 19.000 -0.035 0.000 1.334 70 A HN 2.341 nan 8.150 nan 0.000 0.408 71 G N -0.067 108.694 108.800 -0.065 0.000 3.058 71 G HA2 0.707 4.671 3.960 0.005 0.000 0.282 71 G HA3 0.707 4.671 3.960 0.005 0.000 0.282 71 G C -0.753 174.101 174.900 -0.077 0.000 1.248 71 G CA -0.340 44.721 45.100 -0.065 0.000 0.822 71 G HN 0.571 nan 8.290 nan 0.000 0.579 72 T N 0.448 114.951 114.554 -0.085 0.000 2.823 72 T HA 0.503 4.856 4.350 0.005 0.000 0.279 72 T C -0.050 174.609 174.700 -0.069 0.000 0.998 72 T CA -0.282 61.781 62.100 -0.063 0.000 0.994 72 T CB 1.878 70.720 68.868 -0.044 0.000 0.960 72 T HN 0.363 nan 8.240 nan 0.000 0.448 73 V N 4.492 124.379 119.914 -0.046 0.000 2.479 73 V HA 0.068 4.192 4.120 0.005 0.000 0.281 73 V C 1.380 177.473 176.094 -0.000 0.000 1.031 73 V CA 0.191 62.469 62.300 -0.036 0.000 1.038 73 V CB 0.239 32.054 31.823 -0.012 0.000 0.981 73 V HN 0.879 nan 8.190 nan 0.000 0.478 74 V N 2.512 122.437 119.914 0.018 0.000 2.607 74 V HA 0.269 4.392 4.120 0.005 0.000 0.228 74 V C 1.001 177.121 176.094 0.042 0.000 1.106 74 V CA 0.511 62.845 62.300 0.057 0.000 1.141 74 V CB -0.127 31.784 31.823 0.147 0.000 0.808 74 V HN 0.652 nan 8.190 nan 0.000 0.501 75 S N 0.444 116.167 115.700 0.038 0.000 2.480 75 S HA 0.605 5.079 4.470 0.005 0.000 0.286 75 S C -0.319 174.285 174.600 0.007 0.000 1.180 75 S CA -0.035 58.176 58.200 0.019 0.000 1.075 75 S CB 0.780 63.986 63.200 0.010 0.000 0.996 75 S HN 0.752 nan 8.310 nan 0.000 0.487 76 S N 3.977 119.684 115.700 0.012 0.000 2.733 76 S HA 0.419 4.893 4.470 0.005 0.000 0.294 76 S C 0.136 174.745 174.600 0.016 0.000 1.149 76 S CA -0.791 57.419 58.200 0.017 0.000 1.034 76 S CB 0.552 63.782 63.200 0.050 0.000 1.015 76 S HN 0.813 nan 8.310 nan 0.000 0.486 77 N N 2.749 121.453 118.700 0.005 0.000 2.392 77 N HA 0.051 4.794 4.740 0.005 0.000 0.177 77 N C -0.351 175.165 175.510 0.010 0.000 1.066 77 N CA 0.219 53.270 53.050 0.002 0.000 0.895 77 N CB 0.066 38.547 38.487 -0.011 0.000 0.988 77 N HN 0.638 nan 8.380 nan 0.000 0.457 78 D N 1.038 121.456 120.400 0.030 0.000 2.312 78 D HA 0.151 4.794 4.640 0.005 0.000 0.252 78 D C -1.622 174.718 176.300 0.068 0.000 1.150 78 D CA -1.867 52.169 54.000 0.058 0.000 0.870 78 D CB 1.774 42.645 40.800 0.118 0.000 1.153 78 D HN -0.026 nan 8.370 nan 0.000 0.457 79 P HA -0.005 nan 4.420 nan 0.000 0.223 79 P C 0.857 178.124 177.300 -0.056 0.000 1.151 79 P CA 0.660 63.754 63.100 -0.010 0.000 0.787 79 P CB 0.283 31.969 31.700 -0.023 0.000 0.788 80 R N -1.620 118.825 120.500 -0.092 0.000 2.189 80 R HA 0.053 4.396 4.340 0.005 0.000 0.223 80 R C 0.062 175.988 176.300 -0.624 0.000 1.092 80 R CA 0.693 56.582 56.100 -0.352 0.000 0.989 80 R CB -0.260 29.781 30.300 -0.431 0.000 0.876 80 R HN 0.240 nan 8.270 nan 0.000 0.457 81 F N -0.525 119.401 119.950 -0.039 0.000 2.529 81 F HA 0.524 5.055 4.527 0.007 0.000 0.320 81 F C 0.079 175.860 175.800 -0.031 0.000 1.118 81 F CA -1.184 56.793 58.000 -0.038 0.000 0.915 81 F CB 1.602 40.574 39.000 -0.047 0.000 1.161 81 F HN -0.162 nan 8.300 nan 0.000 0.445 82 A N 1.739 124.638 122.820 0.132 0.000 2.288 82 A HA 0.611 4.934 4.320 0.005 0.000 0.328 82 A C -0.530 177.096 177.584 0.071 0.000 1.123 82 A CA -0.809 51.271 52.037 0.071 0.000 0.861 82 A CB 0.588 19.606 19.000 0.030 0.000 1.272 82 A HN 0.758 nan 8.150 nan 0.000 0.490 83 E N -0.044 120.182 120.200 0.044 0.000 2.220 83 E HA 0.388 4.741 4.350 0.005 0.000 0.272 83 E C 0.698 177.315 176.600 0.029 0.000 1.099 83 E CA 0.888 57.309 56.400 0.035 0.000 0.907 83 E CB 0.307 30.023 29.700 0.027 0.000 1.022 83 E HN 1.220 nan 8.360 nan 0.000 0.428 84 G N 3.635 112.452 108.800 0.027 0.000 2.192 84 G HA2 -0.173 3.790 3.960 0.005 0.000 0.193 84 G HA3 -0.173 3.790 3.960 0.005 0.000 0.193 84 G C -0.368 174.546 174.900 0.023 0.000 0.999 84 G CA -0.691 44.421 45.100 0.020 0.000 0.659 84 G HN 0.507 nan 8.290 nan 0.000 0.503 85 D N 1.727 122.151 120.400 0.040 0.000 2.343 85 D HA 0.397 5.040 4.640 0.005 0.000 0.255 85 D C 0.494 176.808 176.300 0.024 0.000 1.187 85 D CA 0.288 54.322 54.000 0.058 0.000 0.875 85 D CB 0.826 41.714 40.800 0.145 0.000 1.136 85 D HN 0.454 nan 8.370 nan 0.000 0.469 86 E N 1.301 121.507 120.200 0.011 0.000 2.180 86 E HA 0.315 4.668 4.350 0.005 0.000 0.283 86 E C -0.106 176.472 176.600 -0.037 0.000 1.061 86 E CA -0.503 55.885 56.400 -0.020 0.000 0.861 86 E CB 0.996 30.684 29.700 -0.019 0.000 1.056 86 E HN 0.256 nan 8.360 nan 0.000 0.407 87 V N 0.569 120.436 119.914 -0.079 0.000 3.102 87 V HA 0.624 4.748 4.120 0.005 0.000 0.312 87 V C -0.418 175.563 176.094 -0.188 0.000 1.135 87 V CA -1.140 61.084 62.300 -0.126 0.000 1.022 87 V CB 1.765 33.493 31.823 -0.158 0.000 1.056 87 V HN 0.450 nan 8.190 nan 0.000 0.436 88 I N 1.961 122.371 120.570 -0.267 0.000 2.382 88 I HA 0.724 4.897 4.170 0.005 0.000 0.286 88 I C 0.296 176.277 176.117 -0.226 0.000 1.002 88 I CA -0.706 60.404 61.300 -0.316 0.000 1.135 88 I CB 1.730 39.335 38.000 -0.658 0.000 1.288 88 I HN 0.891 nan 8.210 nan 0.000 0.448 89 A N 4.815 127.554 122.820 -0.134 0.000 2.260 89 A HA 0.785 5.108 4.320 0.005 0.000 0.312 89 A C -0.193 177.377 177.584 -0.023 0.000 1.321 89 A CA -0.174 51.828 52.037 -0.057 0.000 0.928 89 A CB 0.280 19.254 19.000 -0.043 0.000 1.158 89 A HN 0.646 nan 8.150 nan 0.000 0.542 90 T N 1.659 116.212 114.554 -0.002 0.000 2.952 90 T HA 0.662 5.015 4.350 0.005 0.000 0.305 90 T C 0.155 174.806 174.700 -0.081 0.000 1.064 90 T CA 0.408 62.488 62.100 -0.033 0.000 1.008 90 T CB 1.362 70.212 68.868 -0.031 0.000 1.078 90 T HN 1.195 nan 8.240 nan 0.000 0.459 91 S N 0.719 116.319 115.700 -0.166 0.000 3.486 91 S HA -0.194 4.279 4.470 0.005 0.000 0.632 91 S C 0.286 174.603 174.600 -0.472 0.000 2.553 91 S CA 0.970 58.961 58.200 -0.348 0.000 2.974 91 S CB -1.335 61.553 63.200 -0.521 0.000 0.320 91 S HN 1.144 nan 8.310 nan 0.000 1.613 92 Y N -0.187 119.567 120.300 -0.910 0.000 2.837 92 Y HA -0.350 4.203 4.550 0.005 0.000 0.470 92 Y C 1.783 177.094 175.900 -0.981 0.000 1.162 92 Y CA 1.712 58.957 58.100 -1.426 0.000 2.664 92 Y CB -1.284 35.878 38.460 -2.163 0.000 1.182 92 Y HN 0.731 nan 8.280 nan 0.000 0.621 93 E N 0.370 120.179 120.200 -0.652 0.000 2.539 93 E HA 0.269 4.622 4.350 0.005 0.000 0.215 93 E C -0.472 176.081 176.600 -0.079 0.000 0.965 93 E CA -0.083 56.198 56.400 -0.198 0.000 1.019 93 E CB 0.343 30.087 29.700 0.073 0.000 1.059 93 E HN 0.186 nan 8.360 nan 0.000 0.496 94 L N 1.185 122.346 121.223 -0.103 0.000 2.559 94 L HA 0.023 4.367 4.340 0.005 0.000 0.274 94 L C 1.416 178.264 176.870 -0.037 0.000 1.205 94 L CA 0.898 55.735 54.840 -0.006 0.000 0.907 94 L CB 0.150 42.216 42.059 0.011 0.000 1.153 94 L HN 0.326 nan 8.230 nan 0.000 0.490 95 G N 2.336 111.129 108.800 -0.013 0.000 2.196 95 G HA2 -0.274 3.689 3.960 0.005 0.000 0.268 95 G HA3 -0.274 3.689 3.960 0.005 0.000 0.268 95 G C 0.609 175.480 174.900 -0.048 0.000 0.975 95 G CA 0.549 45.634 45.100 -0.026 0.000 0.648 95 G HN 0.475 nan 8.290 nan 0.000 0.538 96 V N 0.071 119.953 119.914 -0.053 0.000 2.840 96 V HA 0.260 4.383 4.120 0.005 0.000 0.234 96 V C 2.146 178.202 176.094 -0.063 0.000 1.159 96 V CA 2.358 64.621 62.300 -0.062 0.000 1.194 96 V CB 0.634 32.425 31.823 -0.054 0.000 0.971 96 V HN 1.019 nan 8.190 nan 0.000 0.494 97 S N -1.116 114.570 115.700 -0.024 0.000 2.787 97 S HA 0.388 4.861 4.470 0.005 0.000 0.255 97 S C 0.357 174.975 174.600 0.030 0.000 1.051 97 S CA -0.367 57.830 58.200 -0.005 0.000 1.124 97 S CB 0.537 63.754 63.200 0.029 0.000 1.104 97 S HN 0.412 nan 8.310 nan 0.000 0.623 98 R N 0.894 121.420 120.500 0.043 0.000 2.771 98 R HA 0.417 4.760 4.340 0.005 0.000 0.274 98 R C -1.933 174.400 176.300 0.056 0.000 0.987 98 R CA -0.490 55.658 56.100 0.079 0.000 0.908 98 R CB 1.122 31.524 30.300 0.170 0.000 1.213 98 R HN 0.082 nan 8.270 nan 0.000 0.468 99 D N 1.518 121.953 120.400 0.059 0.000 2.451 99 D HA 0.121 4.764 4.640 0.005 0.000 0.254 99 D C 0.625 176.954 176.300 0.048 0.000 1.204 99 D CA 0.777 54.809 54.000 0.053 0.000 0.896 99 D CB 1.091 41.931 40.800 0.067 0.000 1.136 99 D HN 0.596 nan 8.370 nan 0.000 0.499 100 G N 1.317 110.137 108.800 0.033 0.000 2.546 100 G HA2 0.405 4.368 3.960 0.005 0.000 0.239 100 G HA3 0.405 4.368 3.960 0.005 0.000 0.239 100 G C 1.002 175.907 174.900 0.009 0.000 1.476 100 G CA -0.305 44.808 45.100 0.021 0.000 1.064 100 G HN 0.522 nan 8.290 nan 0.000 0.561 101 G N -1.286 107.514 108.800 0.001 0.000 3.159 101 G HA2 0.243 4.206 3.960 0.005 0.000 0.232 101 G HA3 0.243 4.206 3.960 0.005 0.000 0.232 101 G C 0.808 175.699 174.900 -0.015 0.000 1.116 101 G CA -0.366 44.724 45.100 -0.017 0.000 0.767 101 G HN 0.317 nan 8.290 nan 0.000 0.547 102 L N 3.053 124.278 121.223 0.003 0.000 2.912 102 L HA 0.267 4.610 4.340 0.005 0.000 0.246 102 L C 0.266 177.146 176.870 0.016 0.000 1.371 102 L CA -0.137 54.708 54.840 0.009 0.000 1.196 102 L CB -0.620 41.450 42.059 0.018 0.000 1.596 102 L HN 0.283 nan 8.230 nan 0.000 0.429 103 S N -2.523 113.171 115.700 -0.010 0.000 2.542 103 S HA 0.325 4.798 4.470 0.005 0.000 0.276 103 S C -0.796 173.740 174.600 -0.106 0.000 1.148 103 S CA -1.163 57.037 58.200 0.001 0.000 0.886 103 S CB 1.242 64.473 63.200 0.052 0.000 1.109 103 S HN 0.188 nan 8.310 nan 0.000 0.458 104 E N 1.487 121.630 120.200 -0.094 0.000 2.351 104 E HA 0.341 4.694 4.350 0.005 0.000 0.266 104 E C -1.199 175.102 176.600 -0.499 0.000 1.031 104 E CA 0.065 56.328 56.400 -0.228 0.000 0.911 104 E CB -0.084 29.608 29.700 -0.013 0.000 0.986 104 E HN 0.601 nan 8.360 nan 0.000 0.446 105 Y N -0.463 119.539 120.300 -0.498 0.000 2.585 105 Y HA -0.222 4.331 4.550 0.005 0.000 0.029 105 Y C -0.317 175.269 175.900 -0.523 0.000 1.781 105 Y CA 0.416 58.171 58.100 -0.575 0.000 1.362 105 Y CB -0.911 37.063 38.460 -0.810 0.000 2.012 105 Y HN 0.639 nan 8.280 nan 0.000 0.266 106 A N 2.716 125.443 122.820 -0.155 0.000 2.427 106 A HA 0.711 5.034 4.320 0.005 0.000 0.298 106 A C -0.504 177.046 177.584 -0.057 0.000 1.036 106 A CA -0.166 51.813 52.037 -0.097 0.000 0.701 106 A CB 1.874 20.826 19.000 -0.081 0.000 1.250 106 A HN 0.921 nan 8.150 nan 0.000 0.412 107 S N 1.718 117.402 115.700 -0.027 0.000 2.485 107 S HA 0.430 4.903 4.470 0.005 0.000 0.312 107 S C -0.551 174.019 174.600 -0.051 0.000 1.102 107 S CA -0.254 57.924 58.200 -0.037 0.000 1.066 107 S CB -0.283 62.908 63.200 -0.015 0.000 1.102 107 S HN 1.659 nan 8.310 nan 0.000 0.519 108 V N 8.123 127.983 119.914 -0.091 0.000 2.487 108 V HA 0.668 4.791 4.120 0.005 0.000 0.298 108 V C -2.463 173.481 176.094 -0.250 0.000 1.028 108 V CA -2.474 59.764 62.300 -0.103 0.000 0.860 108 V CB 1.942 33.754 31.823 -0.019 0.000 0.991 108 V HN 0.662 nan 8.190 nan 0.000 0.427 109 P HA 0.132 nan 4.420 nan 0.000 0.267 109 P C 0.918 177.928 177.300 -0.483 0.000 1.200 109 P CA 0.405 63.193 63.100 -0.520 0.000 0.772 109 P CB 0.976 32.169 31.700 -0.846 0.000 0.855 110 G N 1.726 110.326 108.800 -0.332 0.000 2.509 110 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 110 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 110 G C 0.707 175.585 174.900 -0.037 0.000 1.124 110 G CA 0.420 45.408 45.100 -0.186 0.000 0.776 110 G HN 0.435 nan 8.290 nan 0.000 0.547 111 D N -0.861 119.396 120.400 -0.238 0.000 2.363 111 D HA 0.007 4.650 4.640 0.005 0.000 0.220 111 D C 1.316 177.569 176.300 -0.078 0.000 0.994 111 D CA 0.388 54.290 54.000 -0.165 0.000 0.890 111 D CB 0.079 40.730 40.800 -0.248 0.000 0.906 111 D HN 0.458 nan 8.370 nan 0.000 0.530 112 W N 0.262 121.380 121.300 -0.303 0.000 2.975 112 W HA 0.346 5.009 4.660 0.004 0.000 0.316 112 W C -0.065 176.342 176.519 -0.187 0.000 1.131 112 W CA -0.521 56.573 57.345 -0.420 0.000 1.624 112 W CB -0.482 28.621 29.460 -0.595 0.000 1.038 112 W HN -0.113 nan 8.180 nan 0.000 0.571 113 L N 1.442 122.657 121.223 -0.013 0.000 2.367 113 L HA 0.229 4.572 4.340 0.005 0.000 0.275 113 L C 0.098 176.984 176.870 0.028 0.000 1.129 113 L CA -0.163 54.605 54.840 -0.119 0.000 0.839 113 L CB 0.633 42.368 42.059 -0.539 0.000 1.133 113 L HN -0.479 nan 8.230 nan 0.000 0.453 114 V N 4.926 124.796 119.914 -0.073 0.000 2.384 114 V HA 0.307 4.431 4.120 0.005 0.000 0.287 114 V C -2.140 173.881 176.094 -0.122 0.000 1.020 114 V CA -1.979 60.265 62.300 -0.092 0.000 0.850 114 V CB 1.521 33.174 31.823 -0.284 0.000 0.987 114 V HN 0.597 nan 8.190 nan 0.000 0.436 115 P HA 0.061 nan 4.420 nan 0.000 0.264 115 P C -0.283 176.968 177.300 -0.082 0.000 1.193 115 P CA -0.271 62.832 63.100 0.006 0.000 0.763 115 P CB 0.441 32.168 31.700 0.045 0.000 0.810 116 L N 7.273 128.443 121.223 -0.088 0.000 2.534 116 L HA 0.170 4.513 4.340 0.005 0.000 0.271 116 L C -2.055 174.801 176.870 -0.024 0.000 1.178 116 L CA -1.187 53.595 54.840 -0.096 0.000 0.907 116 L CB -0.752 41.264 42.059 -0.071 0.000 1.164 116 L HN 0.326 nan 8.230 nan 0.000 0.482 117 P HA 0.047 nan 4.420 nan 0.000 0.269 117 P C -0.138 177.195 177.300 0.056 0.000 1.215 117 P CA -0.192 62.947 63.100 0.064 0.000 0.780 117 P CB 0.609 32.392 31.700 0.137 0.000 0.898 118 Q N 1.726 121.556 119.800 0.051 0.000 2.167 118 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 118 Q C 1.124 177.151 176.000 0.045 0.000 0.970 118 Q CA 1.519 57.345 55.803 0.039 0.000 0.855 118 Q CB -0.471 28.287 28.738 0.033 0.000 0.911 118 Q HN 0.283 nan 8.270 nan 0.000 0.438 119 N N -0.297 118.440 118.700 0.061 0.000 2.346 119 N HA 0.170 4.913 4.740 0.005 0.000 0.225 119 N C -1.283 174.278 175.510 0.085 0.000 1.144 119 N CA 0.110 53.199 53.050 0.064 0.000 0.837 119 N CB 0.146 38.673 38.487 0.066 0.000 1.069 119 N HN 0.158 nan 8.380 nan 0.000 0.487 120 L N 0.012 121.285 121.223 0.084 0.000 2.445 120 L HA 0.393 4.736 4.340 0.005 0.000 0.262 120 L C 0.077 176.973 176.870 0.043 0.000 0.974 120 L CA -0.723 54.176 54.840 0.099 0.000 0.822 120 L CB 2.092 44.264 42.059 0.187 0.000 1.339 120 L HN -0.034 nan 8.230 nan 0.000 0.409 121 S N 1.361 117.066 115.700 0.008 0.000 2.745 121 S HA 0.536 5.009 4.470 0.005 0.000 0.292 121 S C 0.925 175.479 174.600 -0.078 0.000 1.133 121 S CA -0.891 57.284 58.200 -0.041 0.000 0.998 121 S CB 1.225 64.382 63.200 -0.071 0.000 1.087 121 S HN 0.577 nan 8.310 nan 0.000 0.551 122 L N 0.446 121.599 121.223 -0.117 0.000 2.141 122 L HA -0.022 4.322 4.340 0.005 0.000 0.209 122 L C 2.735 179.384 176.870 -0.367 0.000 1.094 122 L CA 1.327 56.082 54.840 -0.143 0.000 0.763 122 L CB -0.499 41.542 42.059 -0.029 0.000 0.908 122 L HN 0.820 nan 8.230 nan 0.000 0.437 123 K N 0.635 120.659 120.400 -0.627 0.000 2.031 123 K HA -0.163 4.161 4.320 0.005 0.000 0.205 123 K C 1.914 178.304 176.600 -0.349 0.000 1.049 123 K CA 1.285 57.074 56.287 -0.829 0.000 0.939 123 K CB 0.068 32.120 32.500 -0.746 0.000 0.717 123 K HN 0.299 nan 8.250 nan 0.000 0.438 124 E N 0.630 120.701 120.200 -0.215 0.000 2.153 124 E HA -0.098 4.255 4.350 0.005 0.000 0.194 124 E C 0.759 177.337 176.600 -0.037 0.000 0.988 124 E CA 0.540 56.853 56.400 -0.145 0.000 0.811 124 E CB -0.030 29.630 29.700 -0.066 0.000 0.746 124 E HN 0.369 nan 8.360 nan 0.000 0.466 128 Y N 1.836 122.178 120.300 0.069 0.000 2.109 128 Y HA 0.367 4.920 4.550 0.006 0.000 0.281 128 Y C 2.040 177.982 175.900 0.071 0.000 1.113 128 Y CA 1.951 60.077 58.100 0.044 0.000 1.098 128 Y CB -0.459 38.005 38.460 0.006 0.000 0.996 128 Y HN 0.478 nan 8.280 nan 0.000 0.485 129 G N 0.025 109.026 108.800 0.335 0.000 2.539 129 G HA2 -0.345 3.618 3.960 0.005 0.000 0.256 129 G HA3 -0.345 3.618 3.960 0.005 0.000 0.256 129 G C 0.798 175.828 174.900 0.215 0.000 1.233 129 G CA 0.380 45.632 45.100 0.253 0.000 0.936 129 G HN 0.267 nan 8.290 nan 0.000 0.571 130 T N 1.402 116.043 114.554 0.144 0.000 2.812 130 T HA 0.210 4.563 4.350 0.005 0.000 0.264 130 T C 2.864 177.632 174.700 0.113 0.000 1.042 130 T CA 2.641 64.811 62.100 0.118 0.000 1.140 130 T CB -0.609 68.297 68.868 0.064 0.000 0.870 130 T HN 1.471 nan 8.240 nan 0.000 0.445 131 A N 1.336 124.210 122.820 0.091 0.000 1.940 131 A HA 0.087 4.410 4.320 0.005 0.000 0.219 131 A C 2.543 180.154 177.584 0.045 0.000 1.176 131 A CA 1.870 53.943 52.037 0.060 0.000 0.631 131 A CB -1.224 17.813 19.000 0.062 0.000 0.814 131 A HN 0.513 nan 8.150 nan 0.000 0.446 132 G N -1.747 107.108 108.800 0.091 0.000 2.403 132 G HA2 -0.117 3.846 3.960 0.005 0.000 0.216 132 G HA3 -0.117 3.846 3.960 0.005 0.000 0.216 132 G C 1.428 176.228 174.900 -0.167 0.000 1.154 132 G CA 0.956 46.095 45.100 0.065 0.000 0.784 132 G HN 0.473 nan 8.290 nan 0.000 0.538 133 F N 2.199 121.954 119.950 -0.325 0.000 2.186 133 F HA -0.031 4.498 4.527 0.004 0.000 0.299 133 F C 2.782 178.407 175.800 -0.291 0.000 1.090 133 F CA 1.932 59.654 58.000 -0.463 0.000 1.307 133 F CB -0.252 38.502 39.000 -0.410 0.000 1.019 133 F HN 0.090 nan 8.300 nan 0.000 0.489 134 T N 0.251 114.745 114.554 -0.099 0.000 2.821 134 T HA -0.107 4.246 4.350 0.005 0.000 0.267 134 T C 2.205 176.782 174.700 -0.205 0.000 1.046 134 T CA 1.200 63.217 62.100 -0.137 0.000 1.139 134 T CB -0.681 68.168 68.868 -0.033 0.000 0.871 134 T HN 0.337 nan 8.240 nan 0.000 0.454 135 A N 1.224 123.935 122.820 -0.182 0.000 1.930 135 A HA 0.305 4.628 4.320 0.005 0.000 0.217 135 A C 2.570 180.011 177.584 -0.238 0.000 1.175 135 A CA 1.542 53.474 52.037 -0.175 0.000 0.627 135 A CB -0.854 18.075 19.000 -0.117 0.000 0.815 135 A HN 0.493 nan 8.150 nan 0.000 0.443 136 A N -0.697 121.914 122.820 -0.348 0.000 1.898 136 A HA 0.102 4.426 4.320 0.005 0.000 0.214 136 A C 2.040 179.388 177.584 -0.393 0.000 1.183 136 A CA 1.435 53.236 52.037 -0.394 0.000 0.622 136 A CB -0.512 18.159 19.000 -0.549 0.000 0.824 136 A HN 0.562 nan 8.150 nan 0.000 0.444 137 L N 0.011 120.906 121.223 -0.547 0.000 2.141 137 L HA -0.067 4.276 4.340 0.005 0.000 0.209 137 L C 2.446 179.188 176.870 -0.214 0.000 1.094 137 L CA 2.111 56.682 54.840 -0.448 0.000 0.763 137 L CB -0.504 41.190 42.059 -0.607 0.000 0.908 137 L HN 0.298 nan 8.230 nan 0.000 0.437 138 S N -1.071 114.504 115.700 -0.209 0.000 2.343 138 S HA -0.171 4.302 4.470 0.005 0.000 0.219 138 S C 1.928 176.447 174.600 -0.134 0.000 1.033 138 S CA 1.592 59.701 58.200 -0.151 0.000 1.014 138 S CB -0.496 62.612 63.200 -0.153 0.000 0.915 138 S HN 0.337 nan 8.310 nan 0.000 0.435 139 V N 1.389 121.213 119.914 -0.150 0.000 2.392 139 V HA -0.216 3.907 4.120 0.005 0.000 0.249 139 V C 2.220 178.266 176.094 -0.081 0.000 1.059 139 V CA 2.275 64.490 62.300 -0.141 0.000 1.051 139 V CB -0.896 30.840 31.823 -0.145 0.000 0.658 139 V HN 0.532 nan 8.190 nan 0.000 0.455 140 H N 0.271 119.245 119.070 -0.159 0.000 2.353 140 H HA -0.088 4.470 4.556 0.004 0.000 0.300 140 H C 2.455 177.726 175.328 -0.096 0.000 1.090 140 H CA 1.620 57.593 56.048 -0.126 0.000 1.327 140 H CB 0.079 29.741 29.762 -0.167 0.000 1.383 140 H HN 0.092 nan 8.280 nan 0.000 0.508 141 R N 0.036 120.502 120.500 -0.057 0.000 2.090 141 R HA -0.018 4.326 4.340 0.005 0.000 0.228 141 R C 2.528 178.771 176.300 -0.096 0.000 1.110 141 R CA 0.860 56.913 56.100 -0.079 0.000 0.973 141 R CB -0.594 29.680 30.300 -0.044 0.000 0.869 141 R HN 0.402 nan 8.270 nan 0.000 0.440 142 L N 0.497 121.663 121.223 -0.096 0.000 2.056 142 L HA -0.121 4.223 4.340 0.005 0.000 0.207 142 L C 2.112 178.939 176.870 -0.072 0.000 1.078 142 L CA 1.350 56.138 54.840 -0.086 0.000 0.749 142 L CB -0.401 41.591 42.059 -0.112 0.000 0.901 142 L HN 0.166 nan 8.230 nan 0.000 0.433 143 E N -0.237 119.912 120.200 -0.085 0.000 2.268 143 E HA -0.216 4.137 4.350 0.005 0.000 0.195 143 E C 2.138 178.685 176.600 -0.088 0.000 0.995 143 E CA 0.605 56.971 56.400 -0.057 0.000 0.836 143 E CB 0.019 29.690 29.700 -0.049 0.000 0.763 143 E HN 0.552 nan 8.360 nan 0.000 0.491 144 Q N 0.122 119.840 119.800 -0.136 0.000 2.297 144 Q HA -0.010 4.333 4.340 0.005 0.000 0.204 144 Q C 1.123 177.086 176.000 -0.063 0.000 0.962 144 Q CA 0.609 56.342 55.803 -0.117 0.000 0.879 144 Q CB 0.220 28.874 28.738 -0.140 0.000 0.947 144 Q HN 0.226 nan 8.270 nan 0.000 0.462 145 N N -0.983 117.686 118.700 -0.051 0.000 2.214 145 N HA 0.100 4.843 4.740 0.005 0.000 0.214 145 N C 0.172 175.671 175.510 -0.019 0.000 1.132 145 N CA 0.654 53.685 53.050 -0.031 0.000 0.856 145 N CB 1.670 40.139 38.487 -0.030 0.000 1.020 145 N HN 0.274 nan 8.380 nan 0.000 0.509 146 G N 1.038 109.831 108.800 -0.011 0.000 2.135 146 G HA2 -0.184 3.779 3.960 0.005 0.000 0.183 146 G HA3 -0.184 3.779 3.960 0.005 0.000 0.183 146 G C -0.224 174.697 174.900 0.035 0.000 1.004 146 G CA -0.563 44.543 45.100 0.010 0.000 0.677 146 G HN 0.255 nan 8.290 nan 0.000 0.512 147 L N 1.894 123.144 121.223 0.044 0.000 2.361 147 L HA 0.572 4.915 4.340 0.005 0.000 0.278 147 L C -0.144 176.843 176.870 0.195 0.000 1.113 147 L CA 0.332 55.240 54.840 0.115 0.000 0.849 147 L CB 1.014 43.111 42.059 0.064 0.000 1.155 147 L HN 0.197 nan 8.230 nan 0.000 0.452 148 S N 5.260 121.082 115.700 0.203 0.000 2.541 148 S HA 0.404 4.877 4.470 0.005 0.000 0.280 148 S C -2.283 172.250 174.600 -0.112 0.000 1.112 148 S CA -0.881 57.347 58.200 0.048 0.000 0.925 148 S CB 2.198 65.399 63.200 0.003 0.000 1.067 148 S HN 0.419 nan 8.310 nan 0.000 0.479 149 P HA 0.136 nan 4.420 nan 0.000 0.269 149 P C 0.039 177.181 177.300 -0.265 0.000 1.601 149 P CA 0.277 62.930 63.100 -0.746 0.000 0.831 149 P CB -0.363 30.788 31.700 -0.916 0.000 1.688 150 E N -2.516 117.610 120.200 -0.123 0.000 2.673 150 E HA 0.105 4.458 4.350 0.005 0.000 0.215 150 E C 0.860 177.455 176.600 -0.008 0.000 0.935 150 E CA -0.102 56.264 56.400 -0.057 0.000 1.341 150 E CB -0.327 29.337 29.700 -0.060 0.000 1.277 150 E HN -0.036 nan 8.360 nan 0.000 0.667 151 K N 1.291 121.703 120.400 0.020 0.000 2.410 151 K HA 0.481 4.805 4.320 0.005 0.000 0.200 151 K C 0.198 176.838 176.600 0.067 0.000 1.023 151 K CA 0.277 56.592 56.287 0.045 0.000 1.149 151 K CB 1.060 33.596 32.500 0.059 0.000 0.859 151 K HN 0.256 nan 8.250 nan 0.000 0.514 152 G N 0.670 109.515 108.800 0.074 0.000 2.353 152 G HA2 -0.126 3.837 3.960 0.005 0.000 0.424 152 G HA3 -0.126 3.837 3.960 0.005 0.000 0.424 152 G C -1.023 173.964 174.900 0.146 0.000 1.320 152 G CA -0.833 44.323 45.100 0.093 0.000 0.995 152 G HN 0.087 nan 8.290 nan 0.000 0.580 153 S N -1.377 114.420 115.700 0.162 0.000 2.610 153 S HA 0.746 5.219 4.470 0.005 0.000 0.273 153 S C -0.073 174.668 174.600 0.234 0.000 1.274 153 S CA -0.542 57.781 58.200 0.206 0.000 1.023 153 S CB 1.924 65.251 63.200 0.212 0.000 0.962 153 S HN 1.467 nan 8.310 nan 0.000 0.523 154 V N 3.255 123.261 119.914 0.153 0.000 2.398 154 V HA 0.374 4.497 4.120 0.005 0.000 0.286 154 V C 0.002 176.043 176.094 -0.089 0.000 1.026 154 V CA -0.854 61.459 62.300 0.021 0.000 0.868 154 V CB 1.372 33.115 31.823 -0.133 0.000 0.982 154 V HN 0.894 nan 8.190 nan 0.000 0.443 155 L N 5.401 126.471 121.223 -0.255 0.000 2.326 155 L HA 0.512 4.855 4.340 0.005 0.000 0.278 155 L C -0.680 175.985 176.870 -0.342 0.000 1.092 155 L CA -0.287 54.248 54.840 -0.509 0.000 0.810 155 L CB 1.678 43.049 42.059 -1.147 0.000 1.153 155 L HN 0.456 nan 8.230 nan 0.000 0.439 156 V N 3.188 122.935 119.914 -0.278 0.000 2.289 156 V HA 0.182 4.306 4.120 0.005 0.000 0.272 156 V C 0.355 176.332 176.094 -0.194 0.000 1.026 156 V CA -0.709 61.467 62.300 -0.206 0.000 0.807 156 V CB 1.137 32.870 31.823 -0.150 0.000 1.044 156 V HN 0.875 nan 8.190 nan 0.000 0.443 157 T N 0.230 114.660 114.554 -0.208 0.000 2.899 157 T HA 0.507 4.860 4.350 0.005 0.000 0.295 157 T C 1.214 175.842 174.700 -0.119 0.000 1.033 157 T CA 0.354 62.353 62.100 -0.169 0.000 1.084 157 T CB 1.348 70.111 68.868 -0.176 0.000 0.979 157 T HN 1.663 nan 8.240 nan 0.000 0.532 158 G N 0.424 109.169 108.800 -0.091 0.000 2.221 158 G HA2 0.066 4.029 3.960 0.005 0.000 0.265 158 G HA3 0.066 4.029 3.960 0.005 0.000 0.265 158 G C 0.302 175.168 174.900 -0.055 0.000 1.041 158 G CA -0.045 45.011 45.100 -0.073 0.000 0.807 158 G HN 1.413 nan 8.290 nan 0.000 0.502 159 A N -1.474 121.319 122.820 -0.045 0.000 2.406 159 A HA 0.735 5.058 4.320 0.005 0.000 0.243 159 A C 1.689 179.291 177.584 0.031 0.000 1.082 159 A CA 1.621 53.648 52.037 -0.017 0.000 0.786 159 A CB 0.202 19.188 19.000 -0.024 0.000 1.029 159 A HN 1.724 nan 8.150 nan 0.000 0.495 160 T N -0.659 113.950 114.554 0.091 0.000 8.104 160 T HA -0.185 4.168 4.350 0.005 0.000 0.307 160 T C 1.094 175.846 174.700 0.087 0.000 2.074 160 T CA 1.887 64.082 62.100 0.159 0.000 3.441 160 T CB -1.815 67.115 68.868 0.103 0.000 1.575 160 T HN 1.909 nan 8.240 nan 0.000 0.821 161 G N -0.064 108.755 108.800 0.032 0.000 2.485 161 G HA2 0.500 4.463 3.960 0.005 0.000 0.260 161 G HA3 0.500 4.463 3.960 0.005 0.000 0.260 161 G C 1.238 176.150 174.900 0.019 0.000 1.459 161 G CA 0.338 45.441 45.100 0.005 0.000 1.060 161 G HN 0.591 nan 8.290 nan 0.000 0.546 162 G N -1.388 107.413 108.800 0.002 0.000 2.496 162 G HA2 -0.065 3.899 3.960 0.005 0.000 0.214 162 G HA3 -0.065 3.899 3.960 0.005 0.000 0.214 162 G C 1.694 176.600 174.900 0.010 0.000 1.234 162 G CA 1.460 46.572 45.100 0.020 0.000 0.807 162 G HN 0.441 nan 8.290 nan 0.000 0.543 163 V N 1.705 121.608 119.914 -0.018 0.000 2.358 163 V HA -0.014 4.110 4.120 0.005 0.000 0.246 163 V C 3.163 179.230 176.094 -0.044 0.000 1.047 163 V CA 1.926 64.205 62.300 -0.036 0.000 1.035 163 V CB -1.181 30.607 31.823 -0.058 0.000 0.658 163 V HN 0.449 nan 8.190 nan 0.000 0.452 164 G N 0.444 109.216 108.800 -0.048 0.000 2.459 164 G HA2 -0.196 3.768 3.960 0.005 0.000 0.217 164 G HA3 -0.196 3.768 3.960 0.005 0.000 0.217 164 G C 1.655 176.532 174.900 -0.039 0.000 1.183 164 G CA 1.054 46.121 45.100 -0.054 0.000 0.776 164 G HN 0.583 nan 8.290 nan 0.000 0.552 165 G N 0.814 109.611 108.800 -0.005 0.000 2.422 165 G HA2 -0.143 3.821 3.960 0.005 0.000 0.218 165 G HA3 -0.143 3.821 3.960 0.005 0.000 0.218 165 G C 1.776 176.666 174.900 -0.017 0.000 1.146 165 G CA 0.900 46.002 45.100 0.004 0.000 0.769 165 G HN 0.470 nan 8.290 nan 0.000 0.547 166 I N 1.091 121.663 120.570 0.003 0.000 2.406 166 I HA 0.003 4.176 4.170 0.005 0.000 0.249 166 I C 3.183 179.292 176.117 -0.013 0.000 1.122 166 I CA 0.719 62.031 61.300 0.021 0.000 1.431 166 I CB -0.120 37.921 38.000 0.069 0.000 1.087 166 I HN 0.205 nan 8.210 nan 0.000 0.424 167 A N 0.593 123.384 122.820 -0.048 0.000 1.972 167 A HA -0.121 4.202 4.320 0.005 0.000 0.219 167 A C 2.447 179.982 177.584 -0.082 0.000 1.169 167 A CA 1.418 53.405 52.037 -0.083 0.000 0.635 167 A CB -0.826 18.110 19.000 -0.107 0.000 0.810 167 A HN 0.228 nan 8.150 nan 0.000 0.446 168 V N 0.238 120.109 119.914 -0.072 0.000 2.295 168 V HA -0.150 3.973 4.120 0.005 0.000 0.246 168 V C 1.744 177.808 176.094 -0.049 0.000 1.049 168 V CA 1.686 63.944 62.300 -0.070 0.000 1.024 168 V CB -0.718 31.056 31.823 -0.083 0.000 0.648 168 V HN 0.500 nan 8.190 nan 0.000 0.447 172 N N 1.444 120.190 118.700 0.076 0.000 2.142 172 N HA -0.228 4.515 4.740 0.005 0.000 0.186 172 N C 1.716 177.261 175.510 0.058 0.000 1.023 172 N CA 1.832 54.921 53.050 0.065 0.000 0.852 172 N CB 0.359 38.858 38.487 0.021 0.000 0.998 172 N HN 0.130 nan 8.380 nan 0.000 0.424 173 K N 1.542 121.972 120.400 0.051 0.000 2.097 173 K HA -0.113 4.211 4.320 0.005 0.000 0.205 173 K C 2.105 178.734 176.600 0.049 0.000 1.050 173 K CA 1.031 57.343 56.287 0.042 0.000 0.938 173 K CB -0.306 32.218 32.500 0.040 0.000 0.718 173 K HN -0.005 nan 8.250 nan 0.000 0.442 174 R N -0.795 119.758 120.500 0.088 0.000 2.096 174 R HA -0.003 4.341 4.340 0.005 0.000 0.235 174 R C 1.069 177.376 176.300 0.012 0.000 1.127 174 R CA 1.910 58.069 56.100 0.097 0.000 0.968 174 R CB -0.244 30.201 30.300 0.241 0.000 0.861 174 R HN 0.478 nan 8.270 nan 0.000 0.440 175 G N -3.347 105.467 108.800 0.022 0.000 2.273 175 G HA2 -0.177 3.786 3.960 0.005 0.000 0.162 175 G HA3 -0.177 3.786 3.960 0.005 0.000 0.162 175 G C -0.577 174.257 174.900 -0.110 0.000 1.006 175 G CA -0.243 44.811 45.100 -0.076 0.000 0.704 175 G HN 0.189 nan 8.290 nan 0.000 0.487 176 Y N 1.953 122.249 120.300 -0.007 0.000 2.336 176 Y HA 0.402 4.955 4.550 0.005 0.000 0.331 176 Y C 0.550 176.450 175.900 0.001 0.000 1.211 176 Y CA -0.288 57.811 58.100 -0.003 0.000 1.346 176 Y CB 0.646 39.102 38.460 -0.008 0.000 1.271 176 Y HN 0.003 nan 8.280 nan 0.000 0.538 177 D N 2.703 123.201 120.400 0.163 0.000 2.344 177 D HA 0.122 4.765 4.640 0.005 0.000 0.253 177 D C -0.778 175.591 176.300 0.117 0.000 1.255 177 D CA 0.133 54.199 54.000 0.110 0.000 0.894 177 D CB 0.883 41.735 40.800 0.087 0.000 1.067 177 D HN 0.161 nan 8.370 nan 0.000 0.492 178 V N 3.614 123.574 119.914 0.076 0.000 2.368 178 V HA 0.097 4.220 4.120 0.005 0.000 0.266 178 V C 0.605 176.709 176.094 0.017 0.000 1.045 178 V CA -0.686 61.634 62.300 0.033 0.000 0.899 178 V CB 1.356 33.181 31.823 0.003 0.000 1.006 178 V HN 0.180 nan 8.190 nan 0.000 0.470 179 V N 4.792 124.712 119.914 0.010 0.000 2.432 179 V HA 0.698 4.821 4.120 0.005 0.000 0.275 179 V C 0.573 176.615 176.094 -0.086 0.000 1.043 179 V CA -0.288 62.013 62.300 0.001 0.000 0.925 179 V CB 1.336 33.206 31.823 0.078 0.000 0.985 179 V HN 0.946 nan 8.190 nan 0.000 0.466 180 A N 3.824 126.608 122.820 -0.061 0.000 2.330 180 A HA 0.769 5.092 4.320 0.005 0.000 0.327 180 A C -0.108 177.433 177.584 -0.072 0.000 1.155 180 A CA -0.457 51.532 52.037 -0.081 0.000 0.803 180 A CB 1.585 20.553 19.000 -0.054 0.000 1.208 180 A HN 0.724 nan 8.150 nan 0.000 0.477 181 S N 1.011 116.650 115.700 -0.102 0.000 2.449 181 S HA 0.759 5.232 4.470 0.005 0.000 0.310 181 S C -0.386 174.186 174.600 -0.047 0.000 1.096 181 S CA -0.132 58.022 58.200 -0.078 0.000 1.095 181 S CB 1.045 64.167 63.200 -0.130 0.000 1.007 181 S HN 1.191 nan 8.310 nan 0.000 0.474 182 T N 2.198 116.742 114.554 -0.016 0.000 2.894 182 T HA 0.580 4.934 4.350 0.005 0.000 0.309 182 T C 0.766 175.470 174.700 0.007 0.000 1.208 182 T CA -0.055 62.044 62.100 -0.003 0.000 1.016 182 T CB 1.196 70.073 68.868 0.015 0.000 1.192 182 T HN 0.670 nan 8.240 nan 0.000 0.491 183 G N 1.955 110.759 108.800 0.006 0.000 3.042 183 G HA2 0.177 4.140 3.960 0.005 0.000 0.212 183 G HA3 0.177 4.140 3.960 0.005 0.000 0.212 183 G C -0.004 174.903 174.900 0.012 0.000 1.166 183 G CA -0.276 44.831 45.100 0.012 0.000 0.767 183 G HN 0.609 nan 8.290 nan 0.000 0.546 184 N N 0.602 119.310 118.700 0.013 0.000 2.476 184 N HA 0.545 5.288 4.740 0.005 0.000 0.257 184 N C -0.138 175.383 175.510 0.019 0.000 0.970 184 N CA -0.578 52.480 53.050 0.012 0.000 0.938 184 N CB 1.499 39.990 38.487 0.007 0.000 1.144 184 N HN -0.032 nan 8.380 nan 0.000 0.500 185 R N 1.044 121.554 120.500 0.017 0.000 2.637 185 R HA 0.258 4.601 4.340 0.005 0.000 0.269 185 R C 0.650 176.962 176.300 0.020 0.000 1.089 185 R CA -0.170 55.942 56.100 0.020 0.000 1.177 185 R CB 0.242 30.552 30.300 0.017 0.000 1.091 185 R HN 0.525 nan 8.270 nan 0.000 0.540 186 E N -0.987 119.228 120.200 0.024 0.000 3.975 186 E HA -0.265 4.088 4.350 0.005 0.000 0.342 186 E C 0.396 177.020 176.600 0.040 0.000 0.677 186 E CA 1.666 58.082 56.400 0.026 0.000 1.238 186 E CB -1.276 28.432 29.700 0.013 0.000 1.665 186 E HN 0.669 nan 8.360 nan 0.000 0.429 187 A N 0.021 122.872 122.820 0.051 0.000 2.275 187 A HA 0.493 4.816 4.320 0.005 0.000 0.212 187 A C 2.227 179.893 177.584 0.137 0.000 1.201 187 A CA 1.205 53.301 52.037 0.099 0.000 0.843 187 A CB -0.041 19.010 19.000 0.085 0.000 0.873 187 A HN 0.322 nan 8.150 nan 0.000 0.492 188 A N 0.474 123.343 122.820 0.082 0.000 1.933 188 A HA -0.156 4.167 4.320 0.005 0.000 0.218 188 A C 1.660 179.280 177.584 0.060 0.000 1.175 188 A CA 1.721 53.795 52.037 0.062 0.000 0.628 188 A CB -0.348 18.677 19.000 0.042 0.000 0.814 188 A HN 0.419 nan 8.150 nan 0.000 0.444 189 D N -1.839 118.605 120.400 0.073 0.000 2.219 189 D HA -0.118 4.525 4.640 0.005 0.000 0.205 189 D C 1.586 177.939 176.300 0.090 0.000 0.970 189 D CA 1.291 55.330 54.000 0.066 0.000 0.851 189 D CB -0.302 40.535 40.800 0.062 0.000 0.943 189 D HN 0.651 nan 8.370 nan 0.000 0.488 190 Y N 1.399 121.700 120.300 0.001 0.000 2.263 190 Y HA -0.047 4.506 4.550 0.006 0.000 0.292 190 Y C 2.054 177.953 175.900 -0.002 0.000 1.130 190 Y CA 1.049 59.149 58.100 -0.000 0.000 1.179 190 Y CB -0.306 38.153 38.460 -0.001 0.000 0.998 190 Y HN -0.130 nan 8.280 nan 0.000 0.532 191 L N -0.004 121.150 121.223 -0.115 0.000 2.109 191 L HA -0.153 4.190 4.340 0.005 0.000 0.207 191 L C 2.283 179.062 176.870 -0.152 0.000 1.086 191 L CA 1.349 56.073 54.840 -0.194 0.000 0.760 191 L CB -0.456 41.573 42.059 -0.049 0.000 0.910 191 L HN 0.093 nan 8.230 nan 0.000 0.437 192 K N -0.254 120.098 120.400 -0.079 0.000 2.211 192 K HA -0.217 4.106 4.320 0.005 0.000 0.203 192 K C 2.118 178.675 176.600 -0.072 0.000 1.050 192 K CA 0.981 57.236 56.287 -0.054 0.000 0.945 192 K CB -0.023 32.466 32.500 -0.017 0.000 0.732 192 K HN 0.097 nan 8.250 nan 0.000 0.451 193 Q N 1.300 121.039 119.800 -0.102 0.000 2.172 193 Q HA -0.038 4.306 4.340 0.005 0.000 0.200 193 Q C 1.719 177.629 176.000 -0.149 0.000 0.964 193 Q CA 1.283 57.024 55.803 -0.102 0.000 0.855 193 Q CB -0.075 28.618 28.738 -0.075 0.000 0.918 193 Q HN 0.284 nan 8.270 nan 0.000 0.444 194 L N -1.704 119.368 121.223 -0.253 0.000 2.141 194 L HA 0.082 4.425 4.340 0.005 0.000 0.209 194 L C 1.267 178.064 176.870 -0.122 0.000 1.094 194 L CA 1.009 55.712 54.840 -0.228 0.000 0.763 194 L CB -0.113 41.749 42.059 -0.328 0.000 0.908 194 L HN 0.539 nan 8.230 nan 0.000 0.437 195 G N -1.163 107.578 108.800 -0.099 0.000 2.240 195 G HA2 0.004 3.967 3.960 0.005 0.000 0.181 195 G HA3 0.004 3.967 3.960 0.005 0.000 0.181 195 G C 0.025 174.903 174.900 -0.037 0.000 1.028 195 G CA -0.266 44.803 45.100 -0.052 0.000 0.760 195 G HN 0.349 nan 8.290 nan 0.000 0.508 196 A N 0.914 123.703 122.820 -0.051 0.000 2.320 196 A HA 0.750 5.074 4.320 0.005 0.000 0.287 196 A C 0.717 178.294 177.584 -0.010 0.000 1.181 196 A CA 0.509 52.527 52.037 -0.031 0.000 0.831 196 A CB 0.543 19.516 19.000 -0.045 0.000 1.102 196 A HN 1.674 nan 8.150 nan 0.000 0.513 197 S N 2.643 118.349 115.700 0.009 0.000 2.429 197 S HA 0.597 5.071 4.470 0.005 0.000 0.302 197 S C -0.541 174.079 174.600 0.034 0.000 1.115 197 S CA -0.515 57.697 58.200 0.021 0.000 1.095 197 S CB 0.146 63.363 63.200 0.028 0.000 0.987 197 S HN 0.828 nan 8.310 nan 0.000 0.474 198 E N 0.080 120.300 120.200 0.033 0.000 7.504 198 E HA -0.088 4.265 4.350 0.005 0.000 0.337 198 E C -1.387 175.238 176.600 0.042 0.000 0.701 198 E CA 0.022 56.449 56.400 0.046 0.000 1.302 198 E CB -0.827 28.915 29.700 0.070 0.000 0.927 198 E HN 0.589 nan 8.360 nan 0.000 0.263 199 V N 4.813 124.749 119.914 0.037 0.000 2.384 199 V HA 0.648 4.771 4.120 0.005 0.000 0.287 199 V C 0.564 176.683 176.094 0.041 0.000 1.020 199 V CA -0.482 61.836 62.300 0.030 0.000 0.850 199 V CB 0.955 32.792 31.823 0.024 0.000 0.987 199 V HN 0.495 nan 8.190 nan 0.000 0.436 200 I N 2.070 122.664 120.570 0.041 0.000 3.023 200 I HA 0.889 5.062 4.170 0.005 0.000 0.312 200 I C 0.427 176.566 176.117 0.035 0.000 1.056 200 I CA -0.563 60.770 61.300 0.055 0.000 1.033 200 I CB 2.298 40.360 38.000 0.102 0.000 1.233 200 I HN 0.580 nan 8.210 nan 0.000 0.462 201 S N 1.883 117.609 115.700 0.044 0.000 2.681 201 S HA 0.457 4.930 4.470 0.005 0.000 0.270 201 S C 0.812 175.433 174.600 0.035 0.000 1.209 201 S CA -0.732 57.489 58.200 0.034 0.000 0.988 201 S CB 1.397 64.618 63.200 0.035 0.000 1.006 201 S HN 0.746 nan 8.310 nan 0.000 0.558 202 R N 0.244 120.764 120.500 0.033 0.000 2.115 202 R HA -0.047 4.297 4.340 0.005 0.000 0.230 202 R C 1.792 178.142 176.300 0.084 0.000 1.111 202 R CA 1.471 57.598 56.100 0.046 0.000 0.976 202 R CB -0.354 29.974 30.300 0.047 0.000 0.870 202 R HN 0.688 nan 8.270 nan 0.000 0.445 203 E N 0.452 120.692 120.200 0.066 0.000 2.208 203 E HA -0.119 4.234 4.350 0.005 0.000 0.193 203 E C 1.238 177.881 176.600 0.071 0.000 0.988 203 E CA 0.857 57.288 56.400 0.052 0.000 0.828 203 E CB -0.018 29.692 29.700 0.017 0.000 0.763 203 E HN 0.218 nan 8.360 nan 0.000 0.478 204 D N -0.342 120.115 120.400 0.094 0.000 2.309 204 D HA -0.090 4.553 4.640 0.005 0.000 0.212 204 D C 1.487 177.935 176.300 0.247 0.000 0.968 204 D CA 0.695 54.782 54.000 0.146 0.000 0.882 204 D CB 0.350 41.243 40.800 0.156 0.000 0.918 204 D HN 0.116 nan 8.370 nan 0.000 0.503 205 V N -0.952 119.085 119.914 0.205 0.000 2.672 205 V HA -0.021 4.103 4.120 0.005 0.000 0.242 205 V C 0.233 176.492 176.094 0.275 0.000 1.059 205 V CA 0.249 62.695 62.300 0.244 0.000 1.081 205 V CB 0.060 31.915 31.823 0.054 0.000 0.752 205 V HN 0.071 nan 8.190 nan 0.000 0.472 206 Y N 2.317 122.659 120.300 0.070 0.000 2.344 206 Y HA 0.477 5.030 4.550 0.005 0.000 0.328 206 Y C -0.116 175.809 175.900 0.041 0.000 1.067 206 Y CA -1.046 57.085 58.100 0.052 0.000 1.247 206 Y CB 1.090 39.569 38.460 0.032 0.000 1.113 206 Y HN 0.271 nan 8.280 nan 0.000 0.465 207 D N 1.554 121.771 120.400 -0.305 0.000 2.001 207 D HA 0.060 4.703 4.640 0.005 0.000 0.348 207 D C 1.510 177.636 176.300 -0.291 0.000 1.074 207 D CA 0.755 54.559 54.000 -0.327 0.000 0.928 207 D CB -0.403 40.320 40.800 -0.127 0.000 1.823 207 D HN 0.704 nan 8.370 nan 0.000 0.540 208 G N 0.584 109.278 108.800 -0.176 0.000 2.534 208 G HA2 0.021 3.984 3.960 0.005 0.000 0.217 208 G HA3 0.021 3.984 3.960 0.005 0.000 0.217 208 G C 0.266 175.102 174.900 -0.108 0.000 1.128 208 G CA 1.190 46.227 45.100 -0.105 0.000 0.784 208 G HN 0.314 nan 8.290 nan 0.000 0.542 209 T N 0.498 114.942 114.554 -0.183 0.000 2.340 209 T HA -0.158 4.195 4.350 0.005 0.000 0.534 209 T C 0.216 174.981 174.700 0.108 0.000 0.845 209 T CA 0.430 62.499 62.100 -0.052 0.000 2.838 209 T CB -1.718 67.097 68.868 -0.089 0.000 1.755 209 T HN 1.183 nan 8.240 nan 0.000 0.500 210 L N 0.787 122.133 121.223 0.205 0.000 3.181 210 L HA -0.247 4.096 4.340 0.005 0.000 0.603 210 L C 1.307 178.238 176.870 0.101 0.000 1.006 210 L CA 0.989 55.925 54.840 0.158 0.000 1.280 210 L CB -0.534 41.617 42.059 0.154 0.000 1.439 210 L HN 0.708 nan 8.230 nan 0.000 0.722 211 K N 2.080 122.534 120.400 0.090 0.000 2.329 211 K HA 0.355 4.678 4.320 0.005 0.000 0.198 211 K C 1.437 178.078 176.600 0.068 0.000 1.085 211 K CA 1.010 57.334 56.287 0.060 0.000 0.961 211 K CB 0.500 33.023 32.500 0.039 0.000 0.971 211 K HN 0.835 nan 8.250 nan 0.000 0.502 212 A N -0.037 122.840 122.820 0.094 0.000 2.315 212 A HA -0.141 4.182 4.320 0.005 0.000 0.214 212 A C 0.030 177.674 177.584 0.100 0.000 0.645 212 A CA 0.657 52.776 52.037 0.137 0.000 1.397 212 A CB -1.262 17.842 19.000 0.173 0.000 1.306 212 A HN 0.187 nan 8.150 nan 0.000 0.690 213 L N 1.546 122.791 121.223 0.036 0.000 2.489 213 L HA 0.487 4.830 4.340 0.005 0.000 0.257 213 L C -0.065 176.801 176.870 -0.005 0.000 1.215 213 L CA -0.255 54.591 54.840 0.010 0.000 0.915 213 L CB 1.731 43.774 42.059 -0.026 0.000 1.146 213 L HN 0.352 nan 8.230 nan 0.000 0.494 214 S N 0.748 116.449 115.700 0.002 0.000 2.681 214 S HA 0.358 4.831 4.470 0.005 0.000 0.270 214 S C -0.137 174.438 174.600 -0.042 0.000 1.209 214 S CA -0.800 57.390 58.200 -0.016 0.000 0.988 214 S CB 1.010 64.209 63.200 -0.002 0.000 1.006 214 S HN 0.502 nan 8.310 nan 0.000 0.558 215 K N 1.049 121.409 120.400 -0.067 0.000 2.448 215 K HA 0.064 4.388 4.320 0.005 0.000 0.278 215 K C -0.559 175.958 176.600 -0.138 0.000 1.009 215 K CA 0.020 56.251 56.287 -0.093 0.000 0.995 215 K CB 0.023 32.462 32.500 -0.101 0.000 0.917 215 K HN 0.431 nan 8.250 nan 0.000 0.481 216 Q N 2.066 121.796 119.800 -0.117 0.000 2.274 216 Q HA -0.092 4.252 4.340 0.005 0.000 0.280 216 Q C 0.396 176.245 176.000 -0.251 0.000 1.047 216 Q CA 0.375 56.097 55.803 -0.134 0.000 0.907 216 Q CB 1.054 29.754 28.738 -0.063 0.000 1.171 216 Q HN 0.738 nan 8.270 nan 0.000 0.381 217 Q N 2.499 122.055 119.800 -0.406 0.000 2.527 217 Q HA 0.120 4.463 4.340 0.005 0.000 0.252 217 Q C -0.840 174.713 176.000 -0.745 0.000 0.827 217 Q CA 0.125 55.446 55.803 -0.803 0.000 0.979 217 Q CB 1.093 28.885 28.738 -1.577 0.000 1.248 217 Q HN 0.586 nan 8.270 nan 0.000 0.578 218 W N 0.959 122.259 121.300 -0.001 0.000 2.819 218 W HA 0.352 5.015 4.660 0.005 0.000 0.337 218 W C 0.502 177.019 176.519 -0.003 0.000 1.077 218 W CA -0.605 56.739 57.345 -0.001 0.000 1.226 218 W CB 1.186 30.640 29.460 -0.011 0.000 1.419 218 W HN 0.258 nan 8.180 nan 0.000 0.502 219 Q N 1.416 121.349 119.800 0.222 0.000 2.016 219 Q HA 0.049 4.393 4.340 0.005 0.000 0.200 219 Q C 0.721 176.783 176.000 0.104 0.000 0.978 219 Q CA 1.771 57.657 55.803 0.138 0.000 0.833 219 Q CB 0.063 28.885 28.738 0.139 0.000 0.895 219 Q HN 0.641 nan 8.270 nan 0.000 0.427 220 G N -1.122 107.731 108.800 0.089 0.000 2.798 220 G HA2 0.683 4.646 3.960 0.005 0.000 0.286 220 G HA3 0.683 4.646 3.960 0.005 0.000 0.286 220 G C -1.878 172.999 174.900 -0.038 0.000 1.389 220 G CA -0.192 44.911 45.100 0.005 0.000 0.894 220 G HN 0.335 nan 8.290 nan 0.000 0.488 221 A N -0.776 121.987 122.820 -0.095 0.000 2.488 221 A HA 0.626 4.949 4.320 0.005 0.000 0.295 221 A C -1.309 176.185 177.584 -0.150 0.000 1.045 221 A CA -0.411 51.537 52.037 -0.148 0.000 0.703 221 A CB 1.806 20.718 19.000 -0.146 0.000 1.271 221 A HN 1.224 nan 8.150 nan 0.000 0.400 222 V N 2.279 122.090 119.914 -0.173 0.000 2.333 222 V HA 0.399 4.523 4.120 0.005 0.000 0.274 222 V C -0.536 175.470 176.094 -0.146 0.000 1.028 222 V CA -0.012 62.196 62.300 -0.153 0.000 0.851 222 V CB 1.046 32.773 31.823 -0.159 0.000 1.000 222 V HN 0.902 nan 8.190 nan 0.000 0.456 223 D N 6.802 127.127 120.400 -0.124 0.000 2.412 223 D HA 0.386 5.030 4.640 0.005 0.000 0.276 223 D C -1.967 174.273 176.300 -0.100 0.000 1.196 223 D CA -1.548 52.381 54.000 -0.118 0.000 0.905 223 D CB 1.760 42.493 40.800 -0.111 0.000 1.081 223 D HN 0.287 nan 8.370 nan 0.000 0.502 224 P HA 0.023 nan 4.420 nan 0.000 0.253 224 P C 0.424 177.661 177.300 -0.105 0.000 1.508 224 P CA 0.050 63.092 63.100 -0.097 0.000 0.883 224 P CB 0.583 32.225 31.700 -0.098 0.000 1.519 225 V N -1.237 118.617 119.914 -0.100 0.000 2.735 225 V HA 0.373 4.496 4.120 0.005 0.000 0.234 225 V C 1.542 177.581 176.094 -0.092 0.000 1.121 225 V CA 1.169 63.410 62.300 -0.100 0.000 1.160 225 V CB -1.122 30.642 31.823 -0.098 0.000 0.908 225 V HN 0.412 nan 8.190 nan 0.000 0.495 226 G N -0.275 108.471 108.800 -0.089 0.000 2.598 226 G HA2 0.274 4.237 3.960 0.005 0.000 0.244 226 G HA3 0.274 4.237 3.960 0.005 0.000 0.244 226 G C 0.698 175.536 174.900 -0.104 0.000 1.302 226 G CA -0.130 44.921 45.100 -0.082 0.000 0.903 226 G HN 1.913 nan 8.290 nan 0.000 0.575 227 G N -1.219 107.524 108.800 -0.095 0.000 2.539 227 G HA2 -0.157 3.807 3.960 0.005 0.000 0.256 227 G HA3 -0.157 3.807 3.960 0.005 0.000 0.256 227 G C 0.877 175.673 174.900 -0.173 0.000 1.233 227 G CA 1.062 46.090 45.100 -0.120 0.000 0.936 227 G HN 1.462 nan 8.290 nan 0.000 0.571 228 K N 0.215 120.447 120.400 -0.280 0.000 2.288 228 K HA 0.022 4.346 4.320 0.005 0.000 0.201 228 K C 2.547 178.745 176.600 -0.669 0.000 1.048 228 K CA 1.162 57.187 56.287 -0.435 0.000 0.956 228 K CB -0.040 32.144 32.500 -0.526 0.000 0.746 228 K HN 0.509 nan 8.250 nan 0.000 0.461 229 Q N 1.075 120.517 119.800 -0.596 0.000 2.119 229 Q HA -0.104 4.239 4.340 0.005 0.000 0.201 229 Q C 2.062 177.974 176.000 -0.146 0.000 0.972 229 Q CA 0.878 56.463 55.803 -0.364 0.000 0.847 229 Q CB 0.100 28.721 28.738 -0.196 0.000 0.903 229 Q HN 0.358 nan 8.270 nan 0.000 0.433 230 L N -0.001 121.143 121.223 -0.132 0.000 2.056 230 L HA -0.146 4.197 4.340 0.005 0.000 0.207 230 L C 2.304 179.164 176.870 -0.017 0.000 1.078 230 L CA 1.192 55.995 54.840 -0.062 0.000 0.749 230 L CB -0.363 41.664 42.059 -0.053 0.000 0.901 230 L HN 0.267 nan 8.230 nan 0.000 0.433 231 A N -1.559 121.246 122.820 -0.025 0.000 1.930 231 A HA -0.215 4.108 4.320 0.005 0.000 0.217 231 A C 2.445 180.071 177.584 0.069 0.000 1.175 231 A CA 1.865 53.920 52.037 0.031 0.000 0.627 231 A CB -0.592 18.422 19.000 0.024 0.000 0.815 231 A HN 0.450 nan 8.150 nan 0.000 0.443 232 S N -1.020 114.733 115.700 0.088 0.000 2.436 232 S HA -0.059 4.415 4.470 0.005 0.000 0.228 232 S C 1.845 176.544 174.600 0.165 0.000 1.014 232 S CA 1.136 59.441 58.200 0.177 0.000 0.950 232 S CB -0.396 63.012 63.200 0.346 0.000 0.784 232 S HN 0.476 nan 8.310 nan 0.000 0.504 233 L N 1.594 122.888 121.223 0.119 0.000 2.027 233 L HA 0.173 4.516 4.340 0.005 0.000 0.206 233 L C 2.003 178.941 176.870 0.113 0.000 1.074 233 L CA 1.664 56.584 54.840 0.133 0.000 0.745 233 L CB -0.711 41.358 42.059 0.018 0.000 0.898 233 L HN 0.340 nan 8.230 nan 0.000 0.433 234 L N -0.352 120.892 121.223 0.036 0.000 2.079 234 L HA -0.210 4.133 4.340 0.005 0.000 0.210 234 L C 2.622 179.461 176.870 -0.052 0.000 1.081 234 L CA 1.521 56.330 54.840 -0.052 0.000 0.752 234 L CB -0.745 41.257 42.059 -0.095 0.000 0.896 234 L HN 0.535 nan 8.230 nan 0.000 0.433 235 S N -0.904 114.808 115.700 0.020 0.000 2.453 235 S HA -0.124 4.349 4.470 0.005 0.000 0.231 235 S C 1.674 176.291 174.600 0.028 0.000 1.005 235 S CA 0.581 58.798 58.200 0.028 0.000 0.949 235 S CB -0.184 63.054 63.200 0.063 0.000 0.774 235 S HN 0.408 nan 8.310 nan 0.000 0.510 236 K N 0.506 120.950 120.400 0.074 0.000 2.387 236 K HA 0.310 4.633 4.320 0.005 0.000 0.198 236 K C -0.376 176.256 176.600 0.054 0.000 1.022 236 K CA -0.210 56.103 56.287 0.042 0.000 1.128 236 K CB 0.198 32.758 32.500 0.101 0.000 0.853 236 K HN 0.342 nan 8.250 nan 0.000 0.523 237 I N 2.062 122.675 120.570 0.072 0.000 2.474 237 I HA 0.054 4.228 4.170 0.005 0.000 0.287 237 I C 0.822 176.951 176.117 0.019 0.000 1.048 237 I CA -0.135 61.207 61.300 0.071 0.000 1.383 237 I CB 0.677 38.684 38.000 0.011 0.000 1.412 237 I HN 0.207 nan 8.210 nan 0.000 0.531 238 Q N 3.817 123.642 119.800 0.040 0.000 2.474 238 Q HA -0.030 4.313 4.340 0.005 0.000 0.256 238 Q C -0.813 175.225 176.000 0.064 0.000 1.048 238 Q CA -0.208 55.625 55.803 0.049 0.000 0.922 238 Q CB 0.536 29.310 28.738 0.061 0.000 1.288 238 Q HN 0.489 nan 8.270 nan 0.000 0.484 239 Y N 1.447 121.738 120.300 -0.015 0.000 2.810 239 Y HA 0.063 4.616 4.550 0.005 0.000 0.332 239 Y C 1.136 177.033 175.900 -0.005 0.000 1.243 239 Y CA 1.864 59.956 58.100 -0.013 0.000 1.537 239 Y CB 0.282 38.736 38.460 -0.010 0.000 1.265 239 Y HN 0.881 nan 8.280 nan 0.000 0.572 240 G N 3.656 112.145 108.800 -0.518 0.000 2.198 240 G HA2 -0.235 3.729 3.960 0.005 0.000 0.260 240 G HA3 -0.235 3.729 3.960 0.005 0.000 0.260 240 G C 0.451 175.279 174.900 -0.119 0.000 1.025 240 G CA 0.201 45.117 45.100 -0.308 0.000 0.769 240 G HN 1.215 nan 8.290 nan 0.000 0.507 241 G N -0.770 107.965 108.800 -0.109 0.000 2.525 241 G HA2 0.831 4.795 3.960 0.005 0.000 0.287 241 G HA3 0.831 4.795 3.960 0.005 0.000 0.287 241 G C 0.207 175.068 174.900 -0.065 0.000 1.350 241 G CA 0.539 45.608 45.100 -0.051 0.000 1.039 241 G HN 1.780 nan 8.290 nan 0.000 0.513 242 S N -2.165 113.507 115.700 -0.046 0.000 2.543 242 S HA 0.544 5.017 4.470 0.005 0.000 0.271 242 S C -1.359 173.211 174.600 -0.050 0.000 1.148 242 S CA -0.727 57.445 58.200 -0.047 0.000 0.914 242 S CB 1.816 64.992 63.200 -0.040 0.000 1.096 242 S HN 0.688 nan 8.310 nan 0.000 0.471 243 V N 1.858 121.747 119.914 -0.042 0.000 2.409 243 V HA 0.808 4.931 4.120 0.005 0.000 0.291 243 V C 0.363 176.431 176.094 -0.043 0.000 1.020 243 V CA -0.536 61.735 62.300 -0.049 0.000 0.848 243 V CB 1.300 33.098 31.823 -0.040 0.000 0.990 243 V HN 1.233 nan 8.190 nan 0.000 0.430 244 A N 4.836 127.614 122.820 -0.069 0.000 2.289 244 A HA 0.718 5.041 4.320 0.005 0.000 0.298 244 A C 0.501 178.045 177.584 -0.068 0.000 1.208 244 A CA -0.321 51.675 52.037 -0.069 0.000 0.845 244 A CB 0.949 19.894 19.000 -0.093 0.000 1.125 244 A HN 0.663 nan 8.150 nan 0.000 0.517 245 V N 2.388 122.271 119.914 -0.052 0.000 2.620 245 V HA 0.136 4.260 4.120 0.005 0.000 0.194 245 V C 1.885 177.943 176.094 -0.060 0.000 1.155 245 V CA 1.302 63.572 62.300 -0.051 0.000 1.265 245 V CB -1.271 30.532 31.823 -0.034 0.000 0.841 245 V HN 2.026 nan 8.190 nan 0.000 0.488 246 S N -1.020 114.651 115.700 -0.049 0.000 2.427 246 S HA -0.100 4.373 4.470 0.005 0.000 0.253 246 S C 0.318 174.889 174.600 -0.047 0.000 1.246 246 S CA 0.920 59.092 58.200 -0.047 0.000 1.421 246 S CB -2.121 61.044 63.200 -0.058 0.000 1.769 246 S HN 2.048 nan 8.310 nan 0.000 0.620 247 G N 0.233 108.999 108.800 -0.057 0.000 2.605 247 G HA2 0.738 4.702 3.960 0.005 0.000 0.296 247 G HA3 0.738 4.702 3.960 0.005 0.000 0.296 247 G C -0.205 174.657 174.900 -0.064 0.000 1.304 247 G CA -0.436 44.623 45.100 -0.069 0.000 0.941 247 G HN 1.209 nan 8.290 nan 0.000 0.475 248 L N -2.356 118.825 121.223 -0.070 0.000 3.333 248 L HA 0.397 4.740 4.340 0.005 0.000 0.299 248 L C 1.597 178.426 176.870 -0.068 0.000 1.256 248 L CA 0.107 54.914 54.840 -0.055 0.000 1.037 248 L CB 0.012 42.056 42.059 -0.026 0.000 1.423 248 L HN 0.366 nan 8.230 nan 0.000 0.605 249 T N 0.511 115.002 114.554 -0.104 0.000 2.665 249 T HA -0.134 4.220 4.350 0.005 0.000 0.268 249 T C 1.669 176.324 174.700 -0.076 0.000 1.035 249 T CA 2.160 64.190 62.100 -0.116 0.000 1.151 249 T CB -0.462 68.315 68.868 -0.152 0.000 0.862 249 T HN 0.627 nan 8.240 nan 0.000 0.438 250 G N 0.278 109.031 108.800 -0.078 0.000 2.920 250 G HA2 0.470 4.433 3.960 0.005 0.000 0.208 250 G HA3 0.470 4.433 3.960 0.005 0.000 0.208 250 G C 0.548 175.405 174.900 -0.072 0.000 1.159 250 G CA 0.279 45.334 45.100 -0.075 0.000 0.784 250 G HN 0.884 nan 8.290 nan 0.000 0.535 251 G N -2.427 106.339 108.800 -0.058 0.000 2.351 251 G HA2 0.398 4.362 3.960 0.005 0.000 0.353 251 G HA3 0.398 4.362 3.960 0.005 0.000 0.353 251 G C 0.549 175.424 174.900 -0.041 0.000 1.358 251 G CA -0.156 44.916 45.100 -0.045 0.000 0.995 251 G HN 0.714 nan 8.290 nan 0.000 0.611 252 G N -1.111 107.672 108.800 -0.029 0.000 2.559 252 G HA2 0.320 4.283 3.960 0.005 0.000 0.209 252 G HA3 0.320 4.283 3.960 0.005 0.000 0.209 252 G C 0.361 175.245 174.900 -0.027 0.000 1.151 252 G CA 0.487 45.573 45.100 -0.023 0.000 0.824 252 G HN 0.565 nan 8.290 nan 0.000 0.543 253 E N 0.959 121.143 120.200 -0.027 0.000 2.257 253 E HA 0.330 4.683 4.350 0.005 0.000 0.278 253 E C -0.817 175.762 176.600 -0.036 0.000 1.049 253 E CA -0.039 56.346 56.400 -0.026 0.000 0.876 253 E CB 2.027 31.716 29.700 -0.018 0.000 1.035 253 E HN -0.033 nan 8.360 nan 0.000 0.419 254 V N 6.219 126.116 119.914 -0.027 0.000 2.304 254 V HA 0.184 4.308 4.120 0.005 0.000 0.278 254 V C -2.116 173.976 176.094 -0.004 0.000 1.018 254 V CA -1.651 60.635 62.300 -0.024 0.000 0.814 254 V CB 1.094 32.909 31.823 -0.014 0.000 1.021 254 V HN 0.448 nan 8.190 nan 0.000 0.440 255 P HA 0.311 nan 4.420 nan 0.000 0.241 255 P C 0.243 177.571 177.300 0.047 0.000 1.760 255 P CA 0.115 63.227 63.100 0.021 0.000 1.081 255 P CB 0.209 31.925 31.700 0.027 0.000 1.975 256 A N 1.887 124.740 122.820 0.055 0.000 2.425 256 A HA 0.328 4.651 4.320 0.005 0.000 0.242 256 A C 1.288 178.929 177.584 0.096 0.000 1.077 256 A CA 0.251 52.354 52.037 0.110 0.000 0.781 256 A CB 0.065 19.145 19.000 0.134 0.000 1.020 256 A HN 0.445 nan 8.150 nan 0.000 0.494 257 T N -1.173 113.467 114.554 0.144 0.000 3.085 257 T HA 0.294 4.647 4.350 0.005 0.000 0.264 257 T C 0.911 175.619 174.700 0.012 0.000 1.019 257 T CA 0.509 62.676 62.100 0.111 0.000 0.910 257 T CB 0.159 69.150 68.868 0.204 0.000 1.059 257 T HN 1.657 nan 8.240 nan 0.000 0.542 258 V N 0.048 120.034 119.914 0.120 0.000 1.115 258 V HA -0.410 3.713 4.120 0.005 0.000 0.037 258 V C 1.352 177.503 176.094 0.094 0.000 2.140 258 V CA 2.336 64.687 62.300 0.086 0.000 3.046 258 V CB -1.615 30.100 31.823 -0.180 0.000 1.438 258 V HN 0.703 nan 8.190 nan 0.000 0.999 259 Y N 0.264 120.662 120.300 0.163 0.000 2.200 259 Y HA 0.002 4.555 4.550 0.005 0.000 0.290 259 Y C 0.144 176.077 175.900 0.055 0.000 1.137 259 Y CA 1.928 60.086 58.100 0.096 0.000 1.163 259 Y CB -1.821 36.675 38.460 0.060 0.000 0.988 259 Y HN 0.444 nan 8.280 nan 0.000 0.518 260 P HA -0.148 nan 4.420 nan 0.000 0.220 260 P C 1.044 178.215 177.300 -0.214 0.000 1.148 260 P CA 1.600 64.639 63.100 -0.102 0.000 0.803 260 P CB -0.210 31.327 31.700 -0.272 0.000 0.782 261 F N -1.438 118.516 119.950 0.007 0.000 2.187 261 F HA 0.013 4.543 4.527 0.005 0.000 0.295 261 F C 2.249 178.036 175.800 -0.022 0.000 1.091 261 F CA 0.958 58.942 58.000 -0.027 0.000 1.308 261 F CB -0.948 38.029 39.000 -0.038 0.000 1.030 261 F HN -0.205 nan 8.300 nan 0.000 0.487 262 I N -0.534 120.153 120.570 0.195 0.000 2.277 262 I HA -0.202 3.972 4.170 0.005 0.000 0.243 262 I C 2.013 178.203 176.117 0.121 0.000 1.094 262 I CA 1.212 62.592 61.300 0.132 0.000 1.393 262 I CB -0.347 37.724 38.000 0.118 0.000 1.078 262 I HN 0.069 nan 8.210 nan 0.000 0.417 263 L N -0.304 121.006 121.223 0.145 0.000 2.168 263 L HA 0.053 4.397 4.340 0.005 0.000 0.203 263 L C 2.468 179.429 176.870 0.152 0.000 1.078 263 L CA 0.622 55.551 54.840 0.149 0.000 0.780 263 L CB -0.304 41.847 42.059 0.153 0.000 0.939 263 L HN 0.077 nan 8.230 nan 0.000 0.451 264 R N 0.223 120.759 120.500 0.059 0.000 2.254 264 R HA 0.166 4.509 4.340 0.005 0.000 0.195 264 R C 1.137 177.186 176.300 -0.417 0.000 0.957 264 R CA 0.809 56.893 56.100 -0.027 0.000 1.024 264 R CB -0.021 30.256 30.300 -0.039 0.000 0.952 264 R HN 0.403 nan 8.270 nan 0.000 0.484 265 G N 2.016 110.652 108.800 -0.273 0.000 2.198 265 G HA2 -0.270 3.693 3.960 0.005 0.000 0.260 265 G HA3 -0.270 3.693 3.960 0.005 0.000 0.260 265 G C 0.389 175.123 174.900 -0.277 0.000 1.025 265 G CA 0.532 45.448 45.100 -0.306 0.000 0.769 265 G HN 0.305 nan 8.290 nan 0.000 0.507 266 V N -1.672 118.085 119.914 -0.261 0.000 3.083 266 V HA 0.909 5.033 4.120 0.005 0.000 0.306 266 V C 0.473 176.491 176.094 -0.127 0.000 1.077 266 V CA 0.182 62.332 62.300 -0.250 0.000 1.073 266 V CB 1.802 33.419 31.823 -0.343 0.000 1.081 266 V HN 1.587 nan 8.190 nan 0.000 0.474 267 S N 3.057 118.725 115.700 -0.053 0.000 2.538 267 S HA 0.702 5.176 4.470 0.005 0.000 0.288 267 S C -0.994 173.687 174.600 0.135 0.000 1.108 267 S CA -0.712 57.562 58.200 0.123 0.000 0.971 267 S CB 1.539 64.777 63.200 0.064 0.000 1.041 267 S HN 1.209 nan 8.310 nan 0.000 0.483 268 L N 3.446 124.847 121.223 0.297 0.000 2.297 268 L HA 0.533 4.876 4.340 0.005 0.000 0.277 268 L C -1.191 175.729 176.870 0.083 0.000 1.040 268 L CA -0.709 54.247 54.840 0.193 0.000 0.867 268 L CB 0.040 42.286 42.059 0.313 0.000 1.244 268 L HN 0.759 nan 8.230 nan 0.000 0.433 269 L N 4.442 125.685 121.223 0.032 0.000 2.276 269 L HA 0.562 4.906 4.340 0.005 0.000 0.286 269 L C 0.939 177.803 176.870 -0.011 0.000 1.061 269 L CA -0.401 54.441 54.840 0.003 0.000 0.807 269 L CB 1.079 43.129 42.059 -0.016 0.000 1.177 269 L HN 0.676 nan 8.230 nan 0.000 0.429 270 G N 3.901 112.694 108.800 -0.012 0.000 2.325 270 G HA2 0.587 4.550 3.960 0.005 0.000 0.298 270 G HA3 0.587 4.550 3.960 0.005 0.000 0.298 270 G C -0.734 174.153 174.900 -0.022 0.000 1.134 270 G CA -0.336 44.753 45.100 -0.018 0.000 0.876 270 G HN 0.367 nan 8.290 nan 0.000 0.452 271 I N 1.912 122.463 120.570 -0.032 0.000 2.339 271 I HA 0.273 4.446 4.170 0.005 0.000 0.290 271 I C -0.694 175.409 176.117 -0.024 0.000 0.994 271 I CA -0.491 60.785 61.300 -0.039 0.000 1.191 271 I CB 2.164 40.121 38.000 -0.070 0.000 1.343 271 I HN 0.416 nan 8.210 nan 0.000 0.458 272 D N 2.956 123.352 120.400 -0.007 0.000 2.462 272 D HA 0.273 4.916 4.640 0.005 0.000 0.245 272 D C 0.796 177.111 176.300 0.025 0.000 1.122 272 D CA -0.280 53.725 54.000 0.009 0.000 0.864 272 D CB 1.220 42.033 40.800 0.022 0.000 1.098 272 D HN 0.448 nan 8.370 nan 0.000 0.541 273 S N 1.532 117.255 115.700 0.038 0.000 2.496 273 S HA -0.058 4.415 4.470 0.005 0.000 0.224 273 S C 1.694 176.232 174.600 -0.103 0.000 0.996 273 S CA 0.314 58.590 58.200 0.128 0.000 0.927 273 S CB -0.093 63.243 63.200 0.226 0.000 0.774 273 S HN 0.323 nan 8.310 nan 0.000 0.524 274 V N -0.280 119.528 119.914 -0.177 0.000 2.270 274 V HA -0.052 4.071 4.120 0.005 0.000 0.245 274 V C 1.141 176.734 176.094 -0.836 0.000 1.043 274 V CA 1.317 63.361 62.300 -0.426 0.000 1.014 274 V CB -0.929 30.755 31.823 -0.233 0.000 0.645 274 V HN 0.607 nan 8.190 nan 0.000 0.447 275 Y N -0.739 119.332 120.300 -0.382 0.000 2.722 275 Y HA 0.433 4.986 4.550 0.005 0.000 0.314 275 Y C 0.582 176.349 175.900 -0.222 0.000 1.008 275 Y CA -0.910 56.947 58.100 -0.406 0.000 1.294 275 Y CB 0.719 39.075 38.460 -0.173 0.000 1.231 275 Y HN 0.197 nan 8.280 nan 0.000 0.558 276 C N 3.397 122.612 119.300 -0.143 0.000 2.632 276 C HA 0.312 4.776 4.460 0.005 0.000 0.415 276 C C -1.530 173.530 174.990 0.117 0.000 1.332 276 C CA -1.680 57.366 59.018 0.047 0.000 1.874 276 C CB -0.182 27.667 27.740 0.182 0.000 2.596 276 C HN 0.399 nan 8.230 nan 0.000 0.590 280 V N 0.721 120.708 119.914 0.121 0.000 2.407 280 V HA -0.009 4.115 4.120 0.005 0.000 0.245 280 V C 2.636 178.794 176.094 0.106 0.000 1.041 280 V CA 1.900 64.249 62.300 0.081 0.000 1.040 280 V CB -0.617 31.257 31.823 0.086 0.000 0.671 280 V HN 0.185 nan 8.190 nan 0.000 0.455 281 R N 0.513 121.161 120.500 0.247 0.000 2.083 281 R HA -0.204 4.139 4.340 0.005 0.000 0.237 281 R C 2.281 178.867 176.300 0.476 0.000 1.137 281 R CA 1.895 58.266 56.100 0.451 0.000 0.951 281 R CB -0.478 30.045 30.300 0.373 0.000 0.851 281 R HN 0.491 nan 8.270 nan 0.000 0.434 282 A N 0.266 123.268 122.820 0.303 0.000 1.969 282 A HA -0.042 4.281 4.320 0.005 0.000 0.218 282 A C 2.259 179.963 177.584 0.201 0.000 1.169 282 A CA 1.514 53.704 52.037 0.255 0.000 0.635 282 A CB -0.561 18.533 19.000 0.157 0.000 0.810 282 A HN 0.537 nan 8.150 nan 0.000 0.445 283 A N -0.687 122.199 122.820 0.110 0.000 1.968 283 A HA 0.109 4.432 4.320 0.005 0.000 0.217 283 A C 2.159 179.696 177.584 -0.078 0.000 1.169 283 A CA 1.526 53.575 52.037 0.021 0.000 0.638 283 A CB -0.612 18.383 19.000 -0.009 0.000 0.812 283 A HN 0.322 nan 8.150 nan 0.000 0.446 284 V N -2.280 117.550 119.914 -0.139 0.000 2.323 284 V HA -0.242 3.881 4.120 0.005 0.000 0.244 284 V C 2.189 178.183 176.094 -0.167 0.000 1.041 284 V CA 1.567 63.682 62.300 -0.308 0.000 1.025 284 V CB -0.983 30.528 31.823 -0.520 0.000 0.656 284 V HN 0.798 nan 8.190 nan 0.000 0.451 285 W N 0.154 121.469 121.300 0.025 0.000 2.392 285 W HA -0.090 4.572 4.660 0.003 0.000 0.279 285 W C 2.536 179.049 176.519 -0.009 0.000 1.225 285 W CA 0.985 58.347 57.345 0.029 0.000 1.233 285 W CB -0.060 29.448 29.460 0.080 0.000 1.122 285 W HN 0.187 nan 8.180 nan 0.000 0.561 286 E N 0.122 120.439 120.200 0.195 0.000 2.150 286 E HA -0.056 4.298 4.350 0.005 0.000 0.193 286 E C 1.106 177.741 176.600 0.057 0.000 0.985 286 E CA 0.843 57.312 56.400 0.116 0.000 0.814 286 E CB -0.167 29.587 29.700 0.090 0.000 0.752 286 E HN 0.324 nan 8.360 nan 0.000 0.466 290 S N 0.856 116.592 115.700 0.061 0.000 3.916 290 S HA 0.252 4.725 4.470 0.005 0.000 0.231 290 S C 1.055 175.677 174.600 0.038 0.000 1.161 290 S CA 0.770 59.000 58.200 0.050 0.000 0.938 290 S CB -0.444 62.783 63.200 0.045 0.000 1.170 290 S HN 0.108 nan 8.310 nan 0.000 0.508 291 D N 1.467 121.883 120.400 0.027 0.000 2.183 291 D HA 0.147 4.790 4.640 0.005 0.000 0.203 291 D C 1.441 177.753 176.300 0.020 0.000 0.969 291 D CA 1.073 55.088 54.000 0.024 0.000 0.842 291 D CB -0.139 40.676 40.800 0.026 0.000 0.957 291 D HN 0.504 nan 8.370 nan 0.000 0.484 292 L N -0.654 120.569 121.223 -0.001 0.000 2.858 292 L HA 0.217 4.561 4.340 0.005 0.000 0.251 292 L C 0.751 177.634 176.870 0.022 0.000 1.149 292 L CA -0.299 54.533 54.840 -0.014 0.000 0.955 292 L CB 0.351 42.358 42.059 -0.086 0.000 1.289 292 L HN -0.209 nan 8.230 nan 0.000 0.542 293 K N 3.532 123.967 120.400 0.059 0.000 2.382 293 K HA 0.145 4.468 4.320 0.005 0.000 0.286 293 K C -2.209 174.453 176.600 0.103 0.000 1.062 293 K CA -1.501 54.872 56.287 0.144 0.000 1.000 293 K CB 0.692 33.282 32.500 0.151 0.000 0.954 293 K HN -0.127 nan 8.250 nan 0.000 0.470 294 P HA 0.100 nan 4.420 nan 0.000 0.276 294 P C -0.465 176.857 177.300 0.037 0.000 1.252 294 P CA -0.319 62.816 63.100 0.057 0.000 0.802 294 P CB 0.836 32.565 31.700 0.048 0.000 1.035 295 D N 0.412 120.824 120.400 0.020 0.000 2.224 295 D HA -0.104 4.540 4.640 0.005 0.000 0.205 295 D C 1.683 177.983 176.300 -0.000 0.000 0.965 295 D CA 1.515 55.521 54.000 0.011 0.000 0.852 295 D CB 0.024 40.828 40.800 0.007 0.000 0.947 295 D HN 0.389 nan 8.370 nan 0.000 0.494 296 Q N 0.109 119.905 119.800 -0.007 0.000 1.937 296 Q HA 0.100 4.443 4.340 0.005 0.000 0.198 296 Q C 1.654 177.638 176.000 -0.027 0.000 0.977 296 Q CA 0.291 56.083 55.803 -0.019 0.000 0.836 296 Q CB -0.234 28.484 28.738 -0.033 0.000 0.899 296 Q HN 0.093 nan 8.270 nan 0.000 0.437 297 L N -1.389 119.812 121.223 -0.036 0.000 3.449 297 L HA -0.366 3.977 4.340 0.005 0.000 0.077 297 L C 1.172 177.989 176.870 -0.089 0.000 4.433 297 L CA 2.311 57.103 54.840 -0.081 0.000 0.491 297 L CB -1.368 40.632 42.059 -0.099 0.000 3.547 297 L HN 0.360 nan 8.230 nan 0.000 0.760 298 L N -0.405 120.780 121.223 -0.063 0.000 2.551 298 L HA -0.082 4.262 4.340 0.005 0.000 0.228 298 L C 1.906 178.772 176.870 -0.006 0.000 1.153 298 L CA 1.204 56.018 54.840 -0.043 0.000 0.851 298 L CB -0.594 41.445 42.059 -0.033 0.000 0.959 298 L HN 0.528 nan 8.230 nan 0.000 0.451 299 T N 0.028 114.583 114.554 0.001 0.000 2.904 299 T HA -0.058 4.295 4.350 0.005 0.000 0.267 299 T C 1.870 176.630 174.700 0.099 0.000 1.059 299 T CA 1.073 63.198 62.100 0.042 0.000 1.137 299 T CB -0.103 68.769 68.868 0.006 0.000 0.879 299 T HN 0.262 nan 8.240 nan 0.000 0.467 300 I N 1.115 121.718 120.570 0.055 0.000 2.394 300 I HA -0.039 4.134 4.170 0.005 0.000 0.251 300 I C 0.607 176.776 176.117 0.086 0.000 1.136 300 I CA 0.300 61.658 61.300 0.096 0.000 1.425 300 I CB -0.537 37.483 38.000 0.034 0.000 1.079 300 I HN -0.008 nan 8.210 nan 0.000 0.425 301 V N 2.947 122.885 119.914 0.040 0.000 2.452 301 V HA -0.149 3.975 4.120 0.005 0.000 0.286 301 V C 1.071 177.188 176.094 0.039 0.000 0.995 301 V CA 0.681 62.999 62.300 0.029 0.000 1.116 301 V CB 0.310 32.139 31.823 0.009 0.000 0.954 301 V HN 0.310 nan 8.190 nan 0.000 0.473 302 D N 4.358 124.777 120.400 0.031 0.000 2.107 302 D HA 0.001 4.644 4.640 0.005 0.000 0.204 302 D C 0.931 177.237 176.300 0.010 0.000 0.978 302 D CA 1.084 55.091 54.000 0.011 0.000 0.852 302 D CB 0.364 41.164 40.800 -0.000 0.000 1.008 302 D HN 0.733 nan 8.370 nan 0.000 0.458 303 R N -0.347 120.163 120.500 0.016 0.000 2.535 303 R HA 0.346 4.689 4.340 0.005 0.000 0.274 303 R C -1.256 175.061 176.300 0.028 0.000 1.090 303 R CA -0.768 55.343 56.100 0.018 0.000 0.930 303 R CB 0.935 31.241 30.300 0.010 0.000 1.223 303 R HN -0.073 nan 8.270 nan 0.000 0.441 304 E N 2.935 123.155 120.200 0.034 0.000 2.180 304 E HA 0.210 4.563 4.350 0.005 0.000 0.283 304 E C -1.042 175.577 176.600 0.031 0.000 1.061 304 E CA -0.509 55.919 56.400 0.047 0.000 0.861 304 E CB 1.491 31.228 29.700 0.062 0.000 1.056 304 E HN 0.385 nan 8.360 nan 0.000 0.407 305 V N 3.794 123.725 119.914 0.028 0.000 2.881 305 V HA 0.390 4.513 4.120 0.005 0.000 0.316 305 V C -0.081 176.013 176.094 0.000 0.000 1.070 305 V CA -0.339 61.970 62.300 0.014 0.000 0.976 305 V CB 2.150 33.982 31.823 0.014 0.000 1.038 305 V HN 0.882 nan 8.190 nan 0.000 0.446 306 S N 4.849 120.545 115.700 -0.006 0.000 2.707 306 S HA 0.355 4.829 4.470 0.005 0.000 0.276 306 S C 0.897 175.491 174.600 -0.011 0.000 1.179 306 S CA -0.538 57.651 58.200 -0.018 0.000 0.992 306 S CB 1.122 64.314 63.200 -0.014 0.000 1.030 306 S HN 0.701 nan 8.310 nan 0.000 0.554 307 L N 0.041 121.256 121.223 -0.014 0.000 2.056 307 L HA 0.109 4.452 4.340 0.005 0.000 0.207 307 L C 1.231 178.111 176.870 0.018 0.000 1.078 307 L CA 1.856 56.696 54.840 0.001 0.000 0.749 307 L CB -0.912 41.149 42.059 0.003 0.000 0.901 307 L HN 0.784 nan 8.230 nan 0.000 0.433 308 E N 0.731 120.943 120.200 0.020 0.000 2.452 308 E HA 0.007 4.360 4.350 0.005 0.000 0.293 308 E C 0.228 176.842 176.600 0.023 0.000 1.535 308 E CA 0.169 56.587 56.400 0.030 0.000 1.816 308 E CB 0.115 29.835 29.700 0.033 0.000 1.494 308 E HN 0.492 nan 8.360 nan 0.000 0.464 309 E N -1.493 118.717 120.200 0.017 0.000 2.490 309 E HA -0.046 4.307 4.350 0.005 0.000 0.184 309 E C 1.099 177.702 176.600 0.006 0.000 0.927 309 E CA 0.463 56.869 56.400 0.011 0.000 1.387 309 E CB 0.265 29.970 29.700 0.008 0.000 1.570 309 E HN 0.232 nan 8.360 nan 0.000 0.762 310 T N -1.354 113.204 114.554 0.006 0.000 2.904 310 T HA 0.016 4.370 4.350 0.005 0.000 0.267 310 T C -1.177 173.517 174.700 -0.010 0.000 1.059 310 T CA 0.641 62.742 62.100 0.002 0.000 1.137 310 T CB -1.112 67.760 68.868 0.007 0.000 0.879 310 T HN 0.008 nan 8.240 nan 0.000 0.467 311 P HA -0.005 nan 4.420 nan 0.000 0.217 311 P C 1.839 179.112 177.300 -0.044 0.000 1.148 311 P CA 1.378 64.447 63.100 -0.052 0.000 0.828 311 P CB -0.625 31.025 31.700 -0.084 0.000 0.783 312 G N -0.324 108.461 108.800 -0.025 0.000 2.408 312 G HA2 -0.103 3.860 3.960 0.005 0.000 0.215 312 G HA3 -0.103 3.860 3.960 0.005 0.000 0.215 312 G C 1.591 176.483 174.900 -0.013 0.000 1.156 312 G CA 0.683 45.772 45.100 -0.018 0.000 0.793 312 G HN 0.306 nan 8.290 nan 0.000 0.535 313 A N 0.494 123.309 122.820 -0.009 0.000 2.014 313 A HA 0.222 4.545 4.320 0.005 0.000 0.218 313 A C 2.296 179.875 177.584 -0.007 0.000 1.163 313 A CA 0.717 52.752 52.037 -0.003 0.000 0.652 313 A CB -0.268 18.735 19.000 0.004 0.000 0.808 313 A HN 0.339 nan 8.150 nan 0.000 0.449 314 L N -1.074 120.139 121.223 -0.018 0.000 2.291 314 L HA -0.067 4.277 4.340 0.005 0.000 0.214 314 L C 2.469 179.316 176.870 -0.039 0.000 1.120 314 L CA 1.348 56.169 54.840 -0.030 0.000 0.799 314 L CB -0.206 41.832 42.059 -0.035 0.000 0.925 314 L HN 0.396 nan 8.230 nan 0.000 0.446 315 K N -0.237 120.144 120.400 -0.031 0.000 2.262 315 K HA -0.093 4.230 4.320 0.005 0.000 0.200 315 K C 1.337 177.927 176.600 -0.016 0.000 1.049 315 K CA 0.695 56.965 56.287 -0.029 0.000 0.979 315 K CB 0.283 32.766 32.500 -0.028 0.000 0.773 315 K HN 0.141 nan 8.250 nan 0.000 0.474 316 D N 0.803 121.198 120.400 -0.009 0.000 2.149 316 D HA -0.072 4.571 4.640 0.005 0.000 0.201 316 D C 0.729 177.036 176.300 0.013 0.000 0.972 316 D CA 0.547 54.548 54.000 0.001 0.000 0.835 316 D CB 0.061 40.862 40.800 0.002 0.000 0.966 316 D HN 0.133 nan 8.370 nan 0.000 0.476 317 I N -0.152 120.426 120.570 0.012 0.000 3.079 317 I HA 0.031 4.204 4.170 0.005 0.000 0.295 317 I C 0.549 176.671 176.117 0.009 0.000 1.094 317 I CA -0.212 61.108 61.300 0.033 0.000 1.295 317 I CB 0.435 38.453 38.000 0.029 0.000 1.443 317 I HN 0.072 nan 8.210 nan 0.000 0.607 318 L N 2.326 123.578 121.223 0.050 0.000 3.898 318 L HA -0.253 4.090 4.340 0.005 0.000 0.407 318 L C -0.395 176.533 176.870 0.098 0.000 1.207 318 L CA 0.235 55.099 54.840 0.040 0.000 0.931 318 L CB -2.035 39.945 42.059 -0.132 0.000 2.014 318 L HN 0.705 nan 8.230 nan 0.000 0.858 319 Q N -0.423 119.444 119.800 0.112 0.000 2.522 319 Q HA 0.376 4.719 4.340 0.005 0.000 0.285 319 Q C 0.355 176.391 176.000 0.060 0.000 0.982 319 Q CA -0.344 55.500 55.803 0.068 0.000 0.805 319 Q CB 1.046 29.804 28.738 0.035 0.000 1.457 319 Q HN 0.245 nan 8.270 nan 0.000 0.394 320 N N 0.362 119.083 118.700 0.035 0.000 2.413 320 N HA 0.032 4.775 4.740 0.005 0.000 0.207 320 N C 0.365 175.877 175.510 0.003 0.000 1.206 320 N CA 0.356 53.416 53.050 0.017 0.000 0.832 320 N CB 0.181 38.673 38.487 0.009 0.000 1.037 320 N HN 0.365 nan 8.380 nan 0.000 0.467 321 R N 0.203 120.708 120.500 0.007 0.000 2.052 321 R HA 0.216 4.559 4.340 0.005 0.000 0.226 321 R C 0.358 176.648 176.300 -0.016 0.000 1.145 321 R CA 0.482 56.579 56.100 -0.005 0.000 0.952 321 R CB -0.149 30.152 30.300 0.001 0.000 0.847 321 R HN 0.245 nan 8.270 nan 0.000 0.431 322 I N 2.322 122.891 120.570 -0.002 0.000 2.517 322 I HA -0.048 4.125 4.170 0.005 0.000 0.285 322 I C 0.263 176.366 176.117 -0.023 0.000 1.106 322 I CA 0.375 61.671 61.300 -0.006 0.000 1.402 322 I CB 0.692 38.703 38.000 0.019 0.000 1.399 322 I HN 0.195 nan 8.210 nan 0.000 0.535 323 Q N 6.265 126.026 119.800 -0.064 0.000 2.509 323 Q HA 0.476 4.820 4.340 0.005 0.000 0.236 323 Q C 0.233 176.202 176.000 -0.052 0.000 1.073 323 Q CA 0.177 55.909 55.803 -0.117 0.000 0.867 323 Q CB 0.720 29.282 28.738 -0.293 0.000 1.181 323 Q HN 0.958 nan 8.270 nan 0.000 0.526 324 G N 2.977 111.801 108.800 0.040 0.000 2.785 324 G HA2 -0.208 3.756 3.960 0.005 0.000 0.218 324 G HA3 -0.208 3.756 3.960 0.005 0.000 0.218 324 G C -1.143 173.796 174.900 0.064 0.000 1.251 324 G CA -0.425 44.733 45.100 0.097 0.000 1.129 324 G HN 0.567 nan 8.290 nan 0.000 0.573 325 R N -0.579 119.955 120.500 0.056 0.000 2.628 325 R HA 0.672 5.016 4.340 0.005 0.000 0.288 325 R C -1.041 175.284 176.300 0.041 0.000 0.980 325 R CA -0.406 55.723 56.100 0.049 0.000 0.891 325 R CB 2.178 32.506 30.300 0.046 0.000 1.188 325 R HN 0.686 nan 8.270 nan 0.000 0.450 326 V N 6.842 126.782 119.914 0.043 0.000 2.333 326 V HA 0.368 4.492 4.120 0.005 0.000 0.274 326 V C 0.216 176.341 176.094 0.051 0.000 1.028 326 V CA -0.612 61.712 62.300 0.040 0.000 0.851 326 V CB 0.760 32.602 31.823 0.033 0.000 1.000 326 V HN 0.692 nan 8.190 nan 0.000 0.456 327 I N 3.558 124.164 120.570 0.060 0.000 2.440 327 I HA 0.703 4.877 4.170 0.005 0.000 0.294 327 I C -0.410 175.762 176.117 0.091 0.000 0.995 327 I CA -0.609 60.745 61.300 0.090 0.000 1.306 327 I CB 1.611 39.676 38.000 0.109 0.000 1.407 327 I HN 0.207 nan 8.210 nan 0.000 0.501 328 V N 5.119 125.091 119.914 0.096 0.000 2.370 328 V HA 0.356 4.479 4.120 0.005 0.000 0.283 328 V C 0.131 176.215 176.094 -0.016 0.000 1.023 328 V CA -0.646 61.677 62.300 0.039 0.000 0.857 328 V CB 1.110 32.945 31.823 0.019 0.000 0.985 328 V HN 0.732 nan 8.190 nan 0.000 0.443 329 K N 4.284 124.622 120.400 -0.103 0.000 2.183 329 K HA 0.727 5.050 4.320 0.005 0.000 0.274 329 K C -1.337 175.096 176.600 -0.277 0.000 1.009 329 K CA -0.476 55.608 56.287 -0.337 0.000 0.888 329 K CB 1.069 33.426 32.500 -0.238 0.000 1.078 329 K HN 0.501 nan 8.250 nan 0.000 0.459 330 L N 0.000 120.998 121.223 -0.375 0.000 2.949 330 L HA 0.000 4.343 4.340 0.005 0.000 0.249 330 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 330 L CB 0.000 41.945 42.059 -0.191 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502