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 3i56_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 R N 0.049 120.541 120.500 -0.013 0.000 2.573 2 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 2 R C 0.155 176.444 176.300 -0.020 0.000 1.009 2 R CA -0.892 55.202 56.100 -0.010 0.000 1.059 2 R CB 0.915 31.216 30.300 0.002 0.000 1.112 2 R HN 0.345 nan 8.270 nan 0.000 0.517 3 R N 2.147 122.635 120.500 -0.019 0.000 2.590 3 R HA 0.101 4.441 4.340 -0.000 0.000 0.274 3 R C 0.617 176.904 176.300 -0.022 0.000 1.061 3 R CA -0.055 56.026 56.100 -0.032 0.000 1.081 3 R CB -0.140 30.140 30.300 -0.034 0.000 0.984 3 R HN 0.594 nan 8.270 nan 0.000 0.448 4 I N -1.121 119.426 120.570 -0.037 0.000 3.079 4 I HA -0.003 4.167 4.170 -0.000 0.000 0.295 4 I C 1.609 177.727 176.117 0.001 0.000 1.094 4 I CA -0.504 60.794 61.300 -0.003 0.000 1.295 4 I CB 0.532 38.512 38.000 -0.034 0.000 1.443 4 I HN 0.552 nan 8.210 nan 0.000 0.607 5 Q N 2.182 122.009 119.800 0.044 0.000 2.135 5 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 5 Q C 1.933 177.892 176.000 -0.068 0.000 0.981 5 Q CA 2.077 57.901 55.803 0.035 0.000 0.856 5 Q CB -0.337 28.459 28.738 0.096 0.000 0.902 5 Q HN 1.058 nan 8.270 nan 0.000 0.425 6 G N -0.192 108.577 108.800 -0.052 0.000 2.509 6 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 6 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 6 G C 1.071 175.883 174.900 -0.148 0.000 1.124 6 G CA 0.362 45.405 45.100 -0.095 0.000 0.776 6 G HN 0.386 nan 8.290 nan 0.000 0.547 7 Q N -0.775 118.944 119.800 -0.134 0.000 2.302 7 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 7 Q C 2.660 178.550 176.000 -0.184 0.000 0.936 7 Q CA 0.189 55.912 55.803 -0.133 0.000 0.886 7 Q CB 0.172 28.856 28.738 -0.091 0.000 0.986 7 Q HN 0.209 nan 8.270 nan 0.000 0.487 8 R N 0.339 120.696 120.500 -0.238 0.000 2.153 8 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 8 R C 1.965 177.845 176.300 -0.700 0.000 1.072 8 R CA 0.772 56.689 56.100 -0.304 0.000 0.990 8 R CB -0.011 30.206 30.300 -0.139 0.000 0.889 8 R HN 0.091 nan 8.270 nan 0.000 0.452 9 R N -0.699 119.249 120.500 -0.920 0.000 2.080 9 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 9 R C 2.156 178.179 176.300 -0.461 0.000 1.137 9 R CA 1.735 57.222 56.100 -1.022 0.000 0.943 9 R CB -0.740 29.242 30.300 -0.530 0.000 0.846 9 R HN 0.390 nan 8.270 nan 0.000 0.431 10 G N 0.446 109.081 108.800 -0.275 0.000 2.479 10 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 10 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 10 G C 1.289 176.125 174.900 -0.106 0.000 1.115 10 G CA 0.319 45.332 45.100 -0.145 0.000 0.757 10 G HN 0.313 nan 8.290 nan 0.000 0.560 11 R N -0.075 120.350 120.500 -0.125 0.000 2.189 11 R HA 0.068 4.408 4.340 -0.000 0.000 0.223 11 R C 1.780 178.072 176.300 -0.012 0.000 1.092 11 R CA 0.473 56.539 56.100 -0.057 0.000 0.989 11 R CB -0.217 30.057 30.300 -0.043 0.000 0.876 11 R HN 0.370 nan 8.270 nan 0.000 0.457 12 G N 2.124 110.920 108.800 -0.006 0.000 2.298 12 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 12 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 12 G C 0.246 175.206 174.900 0.101 0.000 1.075 12 G CA 0.515 45.648 45.100 0.055 0.000 0.960 12 G HN 0.453 nan 8.290 nan 0.000 0.502 13 T N -2.820 111.847 114.554 0.188 0.000 2.788 13 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 13 T C 1.668 176.446 174.700 0.131 0.000 0.984 13 T CA 0.658 62.856 62.100 0.163 0.000 0.972 13 T CB 1.581 70.570 68.868 0.202 0.000 1.039 13 T HN 0.773 nan 8.240 nan 0.000 0.530 14 S N 0.313 116.040 115.700 0.045 0.000 2.368 14 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 14 S C 2.088 176.656 174.600 -0.053 0.000 1.044 14 S CA 2.305 60.498 58.200 -0.011 0.000 1.062 14 S CB -1.505 61.674 63.200 -0.034 0.000 0.931 14 S HN 0.841 nan 8.310 nan 0.000 0.440 15 T N 0.753 115.222 114.554 -0.142 0.000 2.778 15 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 15 T C 1.199 175.622 174.700 -0.462 0.000 1.050 15 T CA 1.796 63.675 62.100 -0.368 0.000 1.137 15 T CB -0.448 68.047 68.868 -0.622 0.000 0.860 15 T HN 0.556 nan 8.240 nan 0.000 0.468 16 F N 0.204 120.159 119.950 0.008 0.000 2.714 16 F HA 0.302 4.829 4.527 -0.000 0.000 0.294 16 F C 1.470 177.277 175.800 0.011 0.000 1.120 16 F CA -0.400 57.608 58.000 0.014 0.000 1.398 16 F CB 0.069 39.076 39.000 0.012 0.000 1.120 16 F HN -0.222 nan 8.300 nan 0.000 0.589 17 R N 1.018 121.602 120.500 0.141 0.000 2.679 17 R HA 0.502 4.842 4.340 -0.000 0.000 0.269 17 R C 0.065 176.385 176.300 0.034 0.000 1.076 17 R CA -0.246 55.899 56.100 0.076 0.000 1.160 17 R CB 0.532 30.853 30.300 0.035 0.000 1.054 17 R HN 0.061 nan 8.270 nan 0.000 0.507 18 A N 3.273 126.103 122.820 0.017 0.000 2.327 18 A HA 0.288 4.608 4.320 -0.000 0.000 0.283 18 A C -1.922 175.563 177.584 -0.165 0.000 1.127 18 A CA -1.504 50.515 52.037 -0.030 0.000 0.810 18 A CB 0.188 19.213 19.000 0.042 0.000 1.066 18 A HN 0.519 nan 8.150 nan 0.000 0.492 19 P HA 0.073 nan 4.420 nan 0.000 0.235 19 P C 0.501 177.467 177.300 -0.556 0.000 1.765 19 P CA 0.133 63.116 63.100 -0.196 0.000 1.034 19 P CB 0.044 31.667 31.700 -0.128 0.000 1.984 20 S N 1.707 117.171 115.700 -0.394 0.000 2.387 20 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 20 S C 1.793 176.318 174.600 -0.124 0.000 1.035 20 S CA 1.600 59.579 58.200 -0.369 0.000 1.014 20 S CB -0.949 62.188 63.200 -0.105 0.000 0.836 20 S HN 0.642 nan 8.310 nan 0.000 0.466 21 H N 1.134 120.092 119.070 -0.186 0.000 2.456 21 H HA 0.105 4.661 4.556 -0.000 0.000 0.296 21 H C 1.515 176.817 175.328 -0.045 0.000 1.079 21 H CA 1.046 57.045 56.048 -0.082 0.000 1.322 21 H CB -0.469 29.256 29.762 -0.062 0.000 1.388 21 H HN 0.331 nan 8.280 nan 0.000 0.538 22 R N -0.199 119.991 120.500 -0.516 0.000 2.317 22 R HA 0.170 4.510 4.340 -0.000 0.000 0.208 22 R C -0.212 176.126 176.300 0.063 0.000 0.914 22 R CA -0.205 55.709 56.100 -0.309 0.000 1.060 22 R CB 0.277 30.340 30.300 -0.396 0.000 1.015 22 R HN 0.356 nan 8.270 nan 0.000 0.498 23 Y N 0.409 120.665 120.300 -0.072 0.000 2.320 23 Y HA 0.105 4.655 4.550 -0.000 0.000 0.324 23 Y C 1.377 177.259 175.900 -0.029 0.000 1.190 23 Y CA -0.833 57.243 58.100 -0.040 0.000 1.215 23 Y CB 1.513 39.962 38.460 -0.019 0.000 1.221 23 Y HN -0.150 nan 8.280 nan 0.000 0.486 24 K N 2.138 122.600 120.400 0.104 0.000 1.991 24 K HA 0.179 4.499 4.320 -0.000 0.000 0.208 24 K C -0.017 176.606 176.600 0.038 0.000 1.038 24 K CA 0.843 57.157 56.287 0.045 0.000 0.943 24 K CB 0.082 32.584 32.500 0.003 0.000 0.736 24 K HN 0.638 nan 8.250 nan 0.000 0.440 25 A N 0.927 123.752 122.820 0.008 0.000 2.539 25 A HA 0.272 4.592 4.320 -0.000 0.000 0.296 25 A C -1.793 175.785 177.584 -0.010 0.000 1.073 25 A CA -0.675 51.367 52.037 0.009 0.000 0.700 25 A CB 1.609 20.613 19.000 0.007 0.000 1.296 25 A HN 0.178 nan 8.150 nan 0.000 0.405 26 D N 1.844 122.244 120.400 0.000 0.000 2.494 26 D HA 0.353 4.993 4.640 -0.000 0.000 0.217 26 D C -0.245 176.036 176.300 -0.031 0.000 1.153 26 D CA -0.039 53.953 54.000 -0.014 0.000 0.954 26 D CB -0.266 40.533 40.800 -0.000 0.000 1.034 26 D HN 0.399 nan 8.370 nan 0.000 0.518 27 L N 3.601 124.795 121.223 -0.049 0.000 2.699 27 L HA 0.107 4.447 4.340 -0.000 0.000 0.283 27 L C 0.717 177.532 176.870 -0.092 0.000 1.166 27 L CA 0.531 55.339 54.840 -0.054 0.000 1.043 27 L CB -0.350 41.671 42.059 -0.062 0.000 1.369 27 L HN 0.278 nan 8.230 nan 0.000 0.462 28 E N 1.038 121.196 120.200 -0.071 0.000 2.299 28 E HA 0.415 4.765 4.350 -0.000 0.000 0.265 28 E C -0.755 175.826 176.600 -0.031 0.000 0.911 28 E CA -1.113 55.219 56.400 -0.115 0.000 0.789 28 E CB 1.798 31.453 29.700 -0.075 0.000 1.246 28 E HN 0.355 nan 8.360 nan 0.000 0.427 29 H N 1.225 120.278 119.070 -0.027 0.000 2.690 29 H HA 0.172 4.728 4.556 -0.000 0.000 0.365 29 H C 0.250 175.543 175.328 -0.058 0.000 1.142 29 H CA 0.245 56.277 56.048 -0.027 0.000 1.417 29 H CB 0.533 30.279 29.762 -0.026 0.000 1.446 29 H HN 0.211 nan 8.280 nan 0.000 0.599 30 R N 1.313 121.839 120.500 0.042 0.000 2.615 30 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 30 R C -0.148 176.105 176.300 -0.079 0.000 1.081 30 R CA -0.328 55.707 56.100 -0.108 0.000 1.154 30 R CB 0.640 30.752 30.300 -0.313 0.000 1.063 30 R HN 0.498 nan 8.270 nan 0.000 0.519 31 K N 1.323 121.661 120.400 -0.102 0.000 2.263 31 K HA 0.300 4.620 4.320 -0.000 0.000 0.272 31 K C -1.059 175.491 176.600 -0.083 0.000 1.033 31 K CA -0.435 55.810 56.287 -0.070 0.000 0.884 31 K CB 1.828 34.296 32.500 -0.053 0.000 1.107 31 K HN 0.190 nan 8.250 nan 0.000 0.460 32 V N 3.103 122.980 119.914 -0.062 0.000 2.628 32 V HA 0.135 4.255 4.120 -0.000 0.000 0.306 32 V C 0.624 176.697 176.094 -0.034 0.000 1.045 32 V CA -0.712 61.556 62.300 -0.053 0.000 0.905 32 V CB 1.737 33.531 31.823 -0.047 0.000 0.997 32 V HN 0.725 nan 8.190 nan 0.000 0.436 33 E N 1.707 121.890 120.200 -0.028 0.000 2.028 33 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 33 E C 0.170 176.761 176.600 -0.014 0.000 0.988 33 E CA 1.293 57.682 56.400 -0.019 0.000 0.799 33 E CB 0.100 29.790 29.700 -0.016 0.000 0.755 33 E HN 0.861 nan 8.360 nan 0.000 0.447 34 D N -5.208 115.184 120.400 -0.013 0.000 2.896 34 D HA 0.335 4.975 4.640 -0.000 0.000 0.326 34 D C 0.245 176.540 176.300 -0.007 0.000 1.348 34 D CA 0.564 54.559 54.000 -0.009 0.000 0.746 34 D CB 0.034 40.830 40.800 -0.006 0.000 1.307 34 D HN 0.165 nan 8.370 nan 0.000 0.447 35 G N 0.723 109.520 108.800 -0.004 0.000 2.396 35 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.242 35 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.242 35 G C 0.827 175.727 174.900 -0.000 0.000 1.069 35 G CA 1.547 46.645 45.100 -0.002 0.000 0.633 35 G HN 1.619 nan 8.290 nan 0.000 0.517 36 D N -2.348 118.050 120.400 -0.002 0.000 2.384 36 D HA -0.237 4.403 4.640 -0.000 0.000 0.170 36 D C 1.194 177.500 176.300 0.010 0.000 1.010 36 D CA 2.158 56.158 54.000 0.001 0.000 1.035 36 D CB -1.862 38.940 40.800 0.003 0.000 1.093 36 D HN 1.782 nan 8.370 nan 0.000 0.476 37 V N -0.295 119.626 119.914 0.010 0.000 2.359 37 V HA 0.208 4.328 4.120 -0.000 0.000 0.283 37 V C 0.489 176.601 176.094 0.030 0.000 1.732 37 V CA 0.181 62.492 62.300 0.019 0.000 1.675 37 V CB -1.061 30.771 31.823 0.014 0.000 1.395 37 V HN 0.292 nan 8.190 nan 0.000 0.465 38 I N 1.670 122.267 120.570 0.045 0.000 2.512 38 I HA 0.893 5.063 4.170 -0.000 0.000 0.287 38 I C 0.082 176.290 176.117 0.152 0.000 1.069 38 I CA -0.310 61.039 61.300 0.082 0.000 1.056 38 I CB 1.344 39.350 38.000 0.010 0.000 1.229 38 I HN 0.507 nan 8.210 nan 0.000 0.429 39 A N 4.106 127.061 122.820 0.225 0.000 2.588 39 A HA 1.036 5.356 4.320 -0.000 0.000 0.290 39 A C -0.654 177.015 177.584 0.142 0.000 1.136 39 A CA -0.359 51.788 52.037 0.183 0.000 0.681 39 A CB 2.191 21.235 19.000 0.074 0.000 1.282 39 A HN 0.907 nan 8.150 nan 0.000 0.421 40 G N -0.945 107.794 108.800 -0.101 0.000 2.579 40 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 40 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 40 G C -1.066 173.665 174.900 -0.282 0.000 1.484 40 G CA -0.118 44.779 45.100 -0.338 0.000 0.813 40 G HN 0.850 nan 8.290 nan 0.000 0.515 41 T N 0.458 114.869 114.554 -0.238 0.000 2.875 41 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 41 T C 0.313 174.904 174.700 -0.181 0.000 0.995 41 T CA -0.361 61.642 62.100 -0.161 0.000 1.060 41 T CB 1.777 70.585 68.868 -0.101 0.000 0.967 41 T HN 0.460 nan 8.240 nan 0.000 0.476 42 V N 4.273 124.108 119.914 -0.130 0.000 2.455 42 V HA 0.080 4.200 4.120 -0.000 0.000 0.273 42 V C 1.256 177.305 176.094 -0.075 0.000 1.045 42 V CA -0.041 62.195 62.300 -0.107 0.000 0.976 42 V CB 0.898 32.676 31.823 -0.075 0.000 0.993 42 V HN 0.834 nan 8.190 nan 0.000 0.475 43 V N 3.271 123.143 119.914 -0.070 0.000 2.331 43 V HA 0.076 4.196 4.120 -0.000 0.000 0.242 43 V C 0.612 176.687 176.094 -0.030 0.000 1.034 43 V CA 1.418 63.691 62.300 -0.046 0.000 1.027 43 V CB -0.053 31.746 31.823 -0.040 0.000 0.667 43 V HN 0.966 nan 8.190 nan 0.000 0.457 44 D N -2.228 118.157 120.400 -0.026 0.000 2.596 44 D HA 0.452 5.092 4.640 -0.000 0.000 0.262 44 D C -1.567 174.727 176.300 -0.011 0.000 1.210 44 D CA -0.452 53.539 54.000 -0.014 0.000 0.873 44 D CB 1.857 42.652 40.800 -0.007 0.000 1.408 44 D HN -0.127 nan 8.370 nan 0.000 0.441 45 I N 2.243 122.811 120.570 -0.003 0.000 2.420 45 I HA 0.331 4.500 4.170 -0.000 0.000 0.282 45 I C 0.083 176.210 176.117 0.016 0.000 1.019 45 I CA -0.385 60.917 61.300 0.003 0.000 1.130 45 I CB 0.976 38.978 38.000 0.003 0.000 1.262 45 I HN 0.359 nan 8.210 nan 0.000 0.454 46 E N 3.287 123.499 120.200 0.020 0.000 2.259 46 E HA 0.366 4.716 4.350 -0.000 0.000 0.257 46 E C -0.959 175.680 176.600 0.066 0.000 0.998 46 E CA -0.864 55.560 56.400 0.041 0.000 0.866 46 E CB 2.000 31.716 29.700 0.028 0.000 1.220 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 H N 0.503 119.563 119.070 -0.017 0.000 2.488 47 H HA 0.159 4.715 4.556 -0.000 0.000 0.322 47 H C -1.233 174.077 175.328 -0.030 0.000 1.078 47 H CA -0.593 55.442 56.048 -0.022 0.000 1.260 47 H CB 0.897 30.647 29.762 -0.019 0.000 1.425 47 H HN 0.199 nan 8.280 nan 0.000 0.471 48 D N 5.532 125.633 120.400 -0.499 0.000 2.313 48 D HA 0.173 4.813 4.640 -0.000 0.000 0.239 48 D C -1.837 174.094 176.300 -0.614 0.000 1.142 48 D CA -2.604 51.149 54.000 -0.411 0.000 0.847 48 D CB 1.770 42.398 40.800 -0.286 0.000 1.082 48 D HN 0.424 nan 8.370 nan 0.000 0.480 49 P HA -0.028 nan 4.420 nan 0.000 0.220 49 P C 0.760 177.904 177.300 -0.260 0.000 1.148 49 P CA 0.793 63.786 63.100 -0.179 0.000 0.803 49 P CB 0.312 32.047 31.700 0.057 0.000 0.782 50 A N -0.062 122.411 122.820 -0.578 0.000 2.016 50 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 50 A C 1.906 179.280 177.584 -0.351 0.000 1.162 50 A CA 1.117 52.696 52.037 -0.763 0.000 0.662 50 A CB -0.504 17.806 19.000 -1.150 0.000 0.812 50 A HN 0.163 nan 8.150 nan 0.000 0.450 51 R N -1.761 118.568 120.500 -0.284 0.000 2.509 51 R HA 0.295 4.635 4.340 -0.000 0.000 0.297 51 R C 0.177 176.405 176.300 -0.119 0.000 0.951 51 R CA 0.524 56.522 56.100 -0.169 0.000 1.103 51 R CB 0.344 30.555 30.300 -0.149 0.000 1.283 51 R HN 0.186 nan 8.270 nan 0.000 0.534 52 S N 0.326 115.931 115.700 -0.157 0.000 3.682 52 S HA -0.184 4.286 4.470 -0.000 0.000 0.354 52 S C -0.275 174.316 174.600 -0.015 0.000 1.034 52 S CA 0.712 58.895 58.200 -0.028 0.000 1.084 52 S CB -1.133 62.106 63.200 0.065 0.000 0.903 52 S HN 0.665 nan 8.310 nan 0.000 0.470 53 A N 0.642 123.399 122.820 -0.105 0.000 2.587 53 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 53 A C -2.926 174.618 177.584 -0.066 0.000 1.087 53 A CA -1.618 50.392 52.037 -0.045 0.000 0.692 53 A CB 1.457 20.427 19.000 -0.050 0.000 1.291 53 A HN 0.141 nan 8.150 nan 0.000 0.407 54 P HA 0.459 nan 4.420 nan 0.000 0.276 54 P C -0.865 176.417 177.300 -0.029 0.000 1.244 54 P CA -0.257 62.840 63.100 -0.005 0.000 0.801 54 P CB 1.653 33.366 31.700 0.021 0.000 1.006 55 V N 0.717 120.617 119.914 -0.024 0.000 2.686 55 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 55 V C -0.803 175.287 176.094 -0.007 0.000 1.065 55 V CA -0.912 61.374 62.300 -0.023 0.000 0.894 55 V CB 1.602 33.399 31.823 -0.044 0.000 1.004 55 V HN 0.775 nan 8.190 nan 0.000 0.424 56 A N 5.591 128.411 122.820 -0.001 0.000 2.328 56 A HA 0.844 5.164 4.320 -0.000 0.000 0.284 56 A C 0.379 177.961 177.584 -0.003 0.000 1.160 56 A CA 0.149 52.184 52.037 -0.004 0.000 0.818 56 A CB 0.884 19.879 19.000 -0.008 0.000 1.087 56 A HN 1.927 nan 8.150 nan 0.000 0.504 57 A N 3.095 125.908 122.820 -0.011 0.000 2.279 57 A HA 0.564 4.884 4.320 -0.000 0.000 0.306 57 A C -0.218 177.338 177.584 -0.047 0.000 1.300 57 A CA -0.297 51.733 52.037 -0.010 0.000 0.925 57 A CB -0.088 18.909 19.000 -0.006 0.000 1.152 57 A HN 0.889 nan 8.150 nan 0.000 0.544 58 V N 2.582 122.455 119.914 -0.067 0.000 2.581 58 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 58 V C 0.146 176.095 176.094 -0.242 0.000 1.041 58 V CA -0.634 61.534 62.300 -0.219 0.000 0.907 58 V CB 1.725 33.321 31.823 -0.379 0.000 0.994 58 V HN 0.950 nan 8.190 nan 0.000 0.442 59 E N 2.475 122.494 120.200 -0.302 0.000 2.158 59 E HA 0.544 4.894 4.350 -0.000 0.000 0.271 59 E C -1.488 174.925 176.600 -0.312 0.000 0.911 59 E CA -0.489 55.807 56.400 -0.172 0.000 0.767 59 E CB 1.165 30.818 29.700 -0.079 0.000 1.120 59 E HN 0.496 nan 8.360 nan 0.000 0.405 60 F N 1.721 121.673 119.950 0.003 0.000 2.380 60 F HA 0.218 4.745 4.527 -0.000 0.000 0.319 60 F C 1.677 177.478 175.800 0.001 0.000 1.113 60 F CA -0.358 57.643 58.000 0.002 0.000 1.056 60 F CB 0.835 39.837 39.000 0.003 0.000 1.289 60 F HN 0.589 nan 8.300 nan 0.000 0.515 61 E N 0.083 120.412 120.200 0.215 0.000 2.153 61 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 61 E C 0.498 177.155 176.600 0.095 0.000 0.988 61 E CA 1.336 57.805 56.400 0.114 0.000 0.811 61 E CB -0.191 29.567 29.700 0.097 0.000 0.746 61 E HN 0.545 nan 8.360 nan 0.000 0.466 62 D N -0.742 119.727 120.400 0.115 0.000 2.561 62 D HA 0.075 4.715 4.640 -0.000 0.000 0.232 62 D C 1.034 177.376 176.300 0.070 0.000 1.198 62 D CA 0.449 54.491 54.000 0.069 0.000 0.826 62 D CB 0.502 41.326 40.800 0.040 0.000 0.992 62 D HN 0.227 nan 8.370 nan 0.000 0.490 63 G N 0.920 109.770 108.800 0.084 0.000 2.220 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.269 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.269 63 G C 0.034 174.990 174.900 0.093 0.000 0.977 63 G CA 0.131 45.274 45.100 0.072 0.000 0.634 63 G HN 0.485 nan 8.290 nan 0.000 0.539 64 D N 0.645 121.126 120.400 0.135 0.000 2.358 64 D HA 0.339 4.979 4.640 -0.000 0.000 0.258 64 D C 0.653 177.100 176.300 0.246 0.000 1.223 64 D CA 0.085 54.179 54.000 0.157 0.000 0.886 64 D CB 0.541 41.401 40.800 0.101 0.000 1.120 64 D HN 0.281 nan 8.370 nan 0.000 0.482 65 R N 3.287 123.879 120.500 0.154 0.000 2.246 65 R HA 0.348 4.688 4.340 -0.000 0.000 0.332 65 R C -0.892 175.489 176.300 0.135 0.000 0.974 65 R CA -0.362 55.816 56.100 0.131 0.000 0.837 65 R CB 0.465 30.806 30.300 0.069 0.000 1.145 65 R HN 0.346 nan 8.270 nan 0.000 0.467 66 R N 3.332 123.943 120.500 0.186 0.000 2.771 66 R HA 0.466 4.806 4.340 -0.000 0.000 0.274 66 R C -0.966 175.414 176.300 0.134 0.000 0.987 66 R CA -0.906 55.290 56.100 0.160 0.000 0.908 66 R CB 1.915 32.336 30.300 0.201 0.000 1.213 66 R HN 0.392 nan 8.270 nan 0.000 0.468 67 L N 2.707 123.981 121.223 0.085 0.000 2.312 67 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 67 L C -0.358 176.554 176.870 0.069 0.000 1.070 67 L CA -0.373 54.501 54.840 0.057 0.000 0.805 67 L CB 1.170 43.245 42.059 0.026 0.000 1.174 67 L HN 0.477 nan 8.230 nan 0.000 0.434 68 I N 2.792 123.401 120.570 0.065 0.000 2.689 68 I HA 0.280 4.450 4.170 -0.000 0.000 0.299 68 I C -0.487 175.656 176.117 0.043 0.000 1.059 68 I CA -0.911 60.437 61.300 0.079 0.000 1.055 68 I CB 2.296 40.381 38.000 0.141 0.000 1.243 68 I HN 0.444 nan 8.210 nan 0.000 0.425 69 L N 7.144 128.390 121.223 0.037 0.000 2.704 69 L HA 0.254 4.594 4.340 -0.000 0.000 0.279 69 L C 0.283 177.171 176.870 0.030 0.000 1.147 69 L CA 0.133 54.981 54.840 0.014 0.000 0.994 69 L CB 0.109 42.168 42.059 0.000 0.000 1.332 69 L HN 0.699 nan 8.230 nan 0.000 0.471 70 A N 7.316 130.145 122.820 0.014 0.000 2.451 70 A HA 0.491 4.811 4.320 -0.000 0.000 0.266 70 A C -2.280 175.312 177.584 0.014 0.000 1.119 70 A CA -1.061 50.985 52.037 0.015 0.000 0.786 70 A CB -0.265 18.738 19.000 0.005 0.000 1.061 70 A HN 0.557 nan 8.150 nan 0.000 0.503 71 P HA 0.253 nan 4.420 nan 0.000 0.282 71 P C -0.161 177.146 177.300 0.011 0.000 1.287 71 P CA -0.676 62.435 63.100 0.018 0.000 0.792 71 P CB 0.528 32.242 31.700 0.023 0.000 1.163 72 E N -0.481 119.724 120.200 0.009 0.000 2.354 72 E HA 0.339 4.689 4.350 -0.000 0.000 0.269 72 E C 0.786 177.388 176.600 0.004 0.000 1.036 72 E CA 0.553 56.956 56.400 0.005 0.000 0.876 72 E CB -0.320 29.383 29.700 0.005 0.000 1.009 72 E HN 0.683 nan 8.360 nan 0.000 0.416 73 G N 2.540 111.341 108.800 0.002 0.000 2.258 73 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.233 73 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.233 73 G C 0.113 175.011 174.900 -0.003 0.000 1.006 73 G CA 0.019 45.119 45.100 -0.000 0.000 0.620 73 G HN 0.537 nan 8.290 nan 0.000 0.511 74 V N 1.795 121.708 119.914 -0.002 0.000 2.529 74 V HA 0.546 4.666 4.120 -0.000 0.000 0.292 74 V C 1.178 177.266 176.094 -0.010 0.000 1.028 74 V CA 0.963 63.259 62.300 -0.007 0.000 1.074 74 V CB 0.952 32.772 31.823 -0.005 0.000 0.958 74 V HN 0.951 nan 8.190 nan 0.000 0.481 75 G N 3.227 112.019 108.800 -0.015 0.000 2.818 75 G HA2 0.595 4.555 3.960 -0.000 0.000 0.286 75 G HA3 0.595 4.555 3.960 -0.000 0.000 0.286 75 G C -0.961 173.925 174.900 -0.023 0.000 1.364 75 G CA -0.769 44.322 45.100 -0.016 0.000 0.938 75 G HN 0.507 nan 8.290 nan 0.000 0.490 76 V N 0.725 120.626 119.914 -0.021 0.000 2.572 76 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 76 V C 1.551 177.628 176.094 -0.028 0.000 1.039 76 V CA 1.741 64.025 62.300 -0.026 0.000 1.055 76 V CB 0.457 32.267 31.823 -0.021 0.000 0.969 76 V HN 2.001 nan 8.190 nan 0.000 0.482 77 G N 4.003 112.781 108.800 -0.036 0.000 2.213 77 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.236 77 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.236 77 G C -0.106 174.771 174.900 -0.038 0.000 0.991 77 G CA 0.005 45.084 45.100 -0.035 0.000 0.629 77 G HN 0.697 nan 8.290 nan 0.000 0.517 78 D N 0.973 121.350 120.400 -0.039 0.000 2.399 78 D HA 0.466 5.106 4.640 -0.000 0.000 0.241 78 D C 0.344 176.613 176.300 -0.052 0.000 1.133 78 D CA 0.273 54.251 54.000 -0.037 0.000 0.890 78 D CB 0.927 41.708 40.800 -0.031 0.000 1.201 78 D HN 0.385 nan 8.370 nan 0.000 0.432 79 E N 1.719 121.893 120.200 -0.043 0.000 2.113 79 E HA 0.317 4.667 4.350 -0.000 0.000 0.273 79 E C -0.934 175.642 176.600 -0.040 0.000 0.924 79 E CA -0.580 55.789 56.400 -0.052 0.000 0.764 79 E CB 0.595 30.272 29.700 -0.037 0.000 1.104 79 E HN 0.339 nan 8.360 nan 0.000 0.406 80 L N 3.458 124.648 121.223 -0.055 0.000 2.322 80 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 80 L C -0.136 176.743 176.870 0.014 0.000 1.036 80 L CA -0.807 54.020 54.840 -0.021 0.000 0.807 80 L CB 1.633 43.678 42.059 -0.023 0.000 1.226 80 L HN 0.456 nan 8.230 nan 0.000 0.433 81 Q N 1.657 121.480 119.800 0.037 0.000 2.342 81 Q HA 0.634 4.974 4.340 -0.000 0.000 0.267 81 Q C -1.313 174.726 176.000 0.065 0.000 1.038 81 Q CA -0.654 55.187 55.803 0.062 0.000 0.832 81 Q CB 3.296 32.055 28.738 0.034 0.000 1.323 81 Q HN 0.351 nan 8.270 nan 0.000 0.448 82 V N 1.629 121.594 119.914 0.085 0.000 2.444 82 V HA 0.938 5.058 4.120 -0.000 0.000 0.294 82 V C 0.183 176.276 176.094 -0.001 0.000 1.022 82 V CA -0.161 62.157 62.300 0.029 0.000 0.850 82 V CB 1.175 33.020 31.823 0.038 0.000 0.992 82 V HN 0.953 nan 8.190 nan 0.000 0.426 83 G N 2.833 111.619 108.800 -0.024 0.000 2.362 83 G HA2 0.220 4.180 3.960 -0.000 0.000 0.288 83 G HA3 0.220 4.180 3.960 -0.000 0.000 0.288 83 G C 0.097 174.988 174.900 -0.015 0.000 1.305 83 G CA -0.037 45.050 45.100 -0.021 0.000 0.910 83 G HN 0.553 nan 8.290 nan 0.000 0.518 84 V N 0.224 120.132 119.914 -0.009 0.000 2.343 84 V HA -0.033 4.087 4.120 -0.000 0.000 0.247 84 V C 2.265 178.359 176.094 0.000 0.000 1.051 84 V CA 2.563 64.861 62.300 -0.003 0.000 1.036 84 V CB -0.591 31.232 31.823 -0.001 0.000 0.654 84 V HN 0.800 nan 8.190 nan 0.000 0.451 85 S N 0.328 116.029 115.700 0.001 0.000 2.573 85 S HA 0.614 5.084 4.470 -0.000 0.000 0.244 85 S C 0.633 175.235 174.600 0.003 0.000 0.984 85 S CA 0.133 58.334 58.200 0.002 0.000 1.001 85 S CB -0.050 63.151 63.200 0.002 0.000 0.788 85 S HN 0.568 nan 8.310 nan 0.000 0.456 86 A N 1.641 124.463 122.820 0.003 0.000 2.386 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.248 86 A C 0.404 177.991 177.584 0.004 0.000 1.082 86 A CA -0.351 51.689 52.037 0.005 0.000 0.789 86 A CB 0.180 19.181 19.000 0.003 0.000 1.025 86 A HN 0.469 nan 8.150 nan 0.000 0.490 87 E N 0.444 120.647 120.200 0.005 0.000 2.373 87 E HA 0.214 4.564 4.350 -0.000 0.000 0.267 87 E C -0.590 176.013 176.600 0.005 0.000 1.032 87 E CA -0.167 56.235 56.400 0.004 0.000 0.889 87 E CB 0.296 29.998 29.700 0.003 0.000 0.984 87 E HN 0.498 nan 8.360 nan 0.000 0.425 88 I N 4.115 124.688 120.570 0.005 0.000 2.397 88 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 88 I C 0.133 176.254 176.117 0.007 0.000 1.125 88 I CA 0.069 61.373 61.300 0.008 0.000 1.961 88 I CB -0.400 37.605 38.000 0.008 0.000 1.508 88 I HN 0.305 nan 8.210 nan 0.000 0.886 89 A N 4.976 127.800 122.820 0.006 0.000 2.430 89 A HA 0.846 5.166 4.320 -0.000 0.000 0.300 89 A C -2.734 174.855 177.584 0.007 0.000 1.124 89 A CA -1.823 50.217 52.037 0.006 0.000 0.766 89 A CB 1.048 20.049 19.000 0.003 0.000 1.328 89 A HN 0.119 nan 8.150 nan 0.000 0.424 90 P HA 0.378 nan 4.420 nan 0.000 0.271 90 P C 0.891 178.196 177.300 0.009 0.000 1.220 90 P CA 1.830 64.935 63.100 0.010 0.000 0.768 90 P CB 0.913 32.618 31.700 0.008 0.000 0.848 91 G N 2.153 110.962 108.800 0.014 0.000 2.213 91 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 91 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 91 G C 0.183 175.094 174.900 0.018 0.000 0.992 91 G CA -0.482 44.628 45.100 0.017 0.000 0.632 91 G HN 0.521 nan 8.290 nan 0.000 0.511 92 N N 1.106 119.812 118.700 0.011 0.000 2.518 92 N HA 0.586 5.326 4.740 -0.000 0.000 0.283 92 N C -0.370 175.130 175.510 -0.017 0.000 1.119 92 N CA 0.354 53.407 53.050 0.005 0.000 0.983 92 N CB 1.330 39.820 38.487 0.005 0.000 1.139 92 N HN 0.131 nan 8.380 nan 0.000 0.465 93 T N 2.619 117.144 114.554 -0.048 0.000 2.772 93 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 93 T C -0.331 174.305 174.700 -0.108 0.000 0.994 93 T CA -0.661 61.359 62.100 -0.133 0.000 0.951 93 T CB -0.150 68.528 68.868 -0.316 0.000 0.933 93 T HN 0.373 nan 8.240 nan 0.000 0.447 94 L N 1.450 122.628 121.223 -0.077 0.000 2.424 94 L HA 0.803 5.143 4.340 -0.000 0.000 0.258 94 L C -2.952 173.905 176.870 -0.021 0.000 0.995 94 L CA -3.016 51.799 54.840 -0.041 0.000 0.821 94 L CB 1.757 43.809 42.059 -0.012 0.000 1.383 94 L HN 0.195 nan 8.230 nan 0.000 0.410 95 P HA 0.090 nan 4.420 nan 0.000 0.268 95 P C 0.834 178.159 177.300 0.042 0.000 1.208 95 P CA -0.172 62.939 63.100 0.018 0.000 0.777 95 P CB 1.043 32.757 31.700 0.022 0.000 0.875 96 L N 1.393 122.642 121.223 0.043 0.000 2.187 96 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 96 L C 2.571 179.524 176.870 0.137 0.000 1.100 96 L CA 1.891 56.757 54.840 0.043 0.000 0.765 96 L CB -0.977 41.070 42.059 -0.020 0.000 0.904 96 L HN 0.413 nan 8.230 nan 0.000 0.437 97 A N -0.148 122.771 122.820 0.165 0.000 1.902 97 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 97 A C 2.196 179.911 177.584 0.218 0.000 1.181 97 A CA 1.522 53.732 52.037 0.289 0.000 0.623 97 A CB -0.244 18.837 19.000 0.136 0.000 0.818 97 A HN 0.385 nan 8.150 nan 0.000 0.443 98 E N -0.232 120.035 120.200 0.111 0.000 2.299 98 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 98 E C 0.320 176.951 176.600 0.053 0.000 0.998 98 E CA 0.097 56.526 56.400 0.050 0.000 0.851 98 E CB -0.196 29.521 29.700 0.028 0.000 0.795 98 E HN 0.665 nan 8.360 nan 0.000 0.492 99 I N 4.521 125.152 120.570 0.101 0.000 2.496 99 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 99 I C -1.978 174.226 176.117 0.145 0.000 1.080 99 I CA -1.860 59.498 61.300 0.096 0.000 1.404 99 I CB 0.611 38.663 38.000 0.086 0.000 1.403 99 I HN -0.195 nan 8.210 nan 0.000 0.539 100 P HA 0.142 nan 4.420 nan 0.000 0.274 100 P C -0.754 176.614 177.300 0.113 0.000 1.237 100 P CA -0.480 62.660 63.100 0.068 0.000 0.793 100 P CB 0.595 32.307 31.700 0.021 0.000 0.977 101 E N -0.020 120.256 120.200 0.125 0.000 2.404 101 E HA 0.272 4.622 4.350 -0.000 0.000 0.261 101 E C 1.053 177.689 176.600 0.060 0.000 1.074 101 E CA 0.220 56.689 56.400 0.115 0.000 0.917 101 E CB -0.265 29.508 29.700 0.121 0.000 0.965 101 E HN 0.791 nan 8.360 nan 0.000 0.433 102 G N 0.833 109.660 108.800 0.045 0.000 2.155 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 102 G C 0.041 174.957 174.900 0.026 0.000 0.983 102 G CA 0.225 45.342 45.100 0.029 0.000 0.676 102 G HN 0.327 nan 8.290 nan 0.000 0.528 103 V N 1.146 121.079 119.914 0.032 0.000 2.347 103 V HA 0.425 4.545 4.120 -0.000 0.000 0.280 103 V C -1.784 174.326 176.094 0.027 0.000 1.021 103 V CA -1.856 60.461 62.300 0.028 0.000 0.847 103 V CB 1.761 33.604 31.823 0.033 0.000 0.990 103 V HN 0.064 nan 8.190 nan 0.000 0.444 104 P HA 0.141 nan 4.420 nan 0.000 0.262 104 P C -0.498 176.819 177.300 0.029 0.000 1.199 104 P CA 0.368 63.482 63.100 0.023 0.000 0.763 104 P CB 0.495 32.206 31.700 0.018 0.000 0.790 105 V N 2.056 121.991 119.914 0.034 0.000 2.919 105 V HA 0.839 4.959 4.120 -0.000 0.000 0.316 105 V C 0.053 176.180 176.094 0.055 0.000 1.077 105 V CA -0.951 61.376 62.300 0.045 0.000 0.977 105 V CB 1.585 33.438 31.823 0.051 0.000 1.039 105 V HN 0.763 nan 8.190 nan 0.000 0.441 106 C N 0.391 119.731 119.300 0.068 0.000 3.236 106 C HA 0.808 5.268 4.460 -0.000 0.000 0.312 106 C C 0.134 175.186 174.990 0.103 0.000 1.374 106 C CA -0.391 58.672 59.018 0.075 0.000 1.455 106 C CB 0.915 28.689 27.740 0.057 0.000 1.834 106 C HN 1.371 nan 8.230 nan 0.000 0.460 107 N N -0.023 118.728 118.700 0.086 0.000 2.714 107 N HA -0.142 4.598 4.740 -0.000 0.000 0.253 107 N C -0.406 175.169 175.510 0.108 0.000 1.024 107 N CA 0.824 53.908 53.050 0.057 0.000 0.726 107 N CB -1.010 37.513 38.487 0.060 0.000 0.908 107 N HN 0.830 nan 8.380 nan 0.000 0.542 108 V N 0.455 120.439 119.914 0.117 0.000 2.775 108 V HA 0.184 4.304 4.120 -0.000 0.000 0.299 108 V C 1.104 177.220 176.094 0.036 0.000 1.062 108 V CA -0.243 62.146 62.300 0.149 0.000 1.063 108 V CB 1.317 33.284 31.823 0.241 0.000 0.994 108 V HN 0.220 nan 8.190 nan 0.000 0.483 109 E N 1.778 122.006 120.200 0.046 0.000 2.283 109 E HA 0.319 4.669 4.350 -0.000 0.000 0.271 109 E C 0.533 177.112 176.600 -0.034 0.000 1.031 109 E CA -0.347 56.016 56.400 -0.062 0.000 0.868 109 E CB 1.682 31.389 29.700 0.011 0.000 1.094 109 E HN 0.624 nan 8.360 nan 0.000 0.401 110 S N 0.842 116.449 115.700 -0.156 0.000 2.339 110 S HA -0.009 4.461 4.470 -0.000 0.000 0.213 110 S C 0.846 175.474 174.600 0.047 0.000 1.033 110 S CA 0.255 58.463 58.200 0.014 0.000 0.950 110 S CB 0.289 63.428 63.200 -0.101 0.000 0.893 110 S HN 0.418 nan 8.310 nan 0.000 0.492 111 S N 2.110 117.806 115.700 -0.007 0.000 2.565 111 S HA 0.550 5.020 4.470 -0.000 0.000 0.290 111 S C -2.867 171.735 174.600 0.003 0.000 1.150 111 S CA -2.059 56.145 58.200 0.007 0.000 1.058 111 S CB 1.271 64.468 63.200 -0.004 0.000 1.032 111 S HN 0.204 nan 8.310 nan 0.000 0.510 112 P HA 0.190 nan 4.420 nan 0.000 0.268 112 P C 0.721 178.028 177.300 0.011 0.000 1.204 112 P CA 0.848 63.958 63.100 0.017 0.000 0.768 112 P CB 0.336 32.046 31.700 0.018 0.000 0.842 113 G N 3.703 112.515 108.800 0.021 0.000 2.162 113 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 113 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 113 G C 0.632 175.533 174.900 0.002 0.000 0.976 113 G CA 0.641 45.751 45.100 0.018 0.000 0.655 113 G HN 0.599 nan 8.290 nan 0.000 0.533 114 D N -0.931 119.459 120.400 -0.016 0.000 2.269 114 D HA 0.338 4.978 4.640 -0.000 0.000 0.208 114 D C 1.992 178.248 176.300 -0.073 0.000 0.963 114 D CA 1.760 55.731 54.000 -0.049 0.000 0.864 114 D CB -0.420 40.336 40.800 -0.074 0.000 0.936 114 D HN 1.612 nan 8.370 nan 0.000 0.505 115 G N -1.400 107.355 108.800 -0.075 0.000 2.284 115 G HA2 0.157 4.117 3.960 -0.000 0.000 0.201 115 G HA3 0.157 4.117 3.960 -0.000 0.000 0.201 115 G C 0.708 175.379 174.900 -0.382 0.000 0.998 115 G CA -0.000 45.004 45.100 -0.160 0.000 0.651 115 G HN 1.340 nan 8.290 nan 0.000 0.489 116 G N -0.310 108.313 108.800 -0.295 0.000 3.438 116 G HA2 0.379 4.339 3.960 -0.000 0.000 0.684 116 G HA3 0.379 4.339 3.960 -0.000 0.000 0.684 116 G C 0.082 174.802 174.900 -0.300 0.000 1.192 116 G CA 0.566 45.468 45.100 -0.330 0.000 1.013 116 G HN 0.592 nan 8.290 nan 0.000 0.530 117 K N 1.175 121.339 120.400 -0.395 0.000 2.312 117 K HA 0.287 4.607 4.320 -0.000 0.000 0.206 117 K C 1.061 177.428 176.600 -0.387 0.000 1.121 117 K CA 0.627 56.603 56.287 -0.518 0.000 0.923 117 K CB 0.122 32.057 32.500 -0.943 0.000 1.162 117 K HN 0.480 nan 8.250 nan 0.000 0.478 118 F N 1.476 121.415 119.950 -0.019 0.000 2.370 118 F HA 0.428 4.955 4.527 -0.000 0.000 0.324 118 F C 0.780 176.575 175.800 -0.008 0.000 1.116 118 F CA -0.771 57.223 58.000 -0.011 0.000 1.123 118 F CB 0.519 39.516 39.000 -0.004 0.000 1.238 118 F HN 0.142 nan 8.300 nan 0.000 0.536 119 A N 1.924 124.870 122.820 0.211 0.000 2.018 119 A HA -0.233 4.087 4.320 -0.000 0.000 0.263 119 A C 0.697 178.319 177.584 0.063 0.000 1.361 119 A CA 0.691 52.792 52.037 0.108 0.000 0.737 119 A CB -1.393 17.666 19.000 0.098 0.000 1.189 119 A HN 0.931 nan 8.150 nan 0.000 0.304 120 R N -0.224 120.299 120.500 0.039 0.000 2.521 120 R HA 0.406 4.746 4.340 -0.000 0.000 0.289 120 R C 0.886 177.184 176.300 -0.004 0.000 0.936 120 R CA 0.511 56.614 56.100 0.005 0.000 1.089 120 R CB 0.757 31.044 30.300 -0.022 0.000 1.348 120 R HN 1.064 nan 8.270 nan 0.000 0.536 121 A N 1.036 123.861 122.820 0.008 0.000 2.287 121 A HA 0.381 4.701 4.320 -0.000 0.000 0.273 121 A C 0.139 177.723 177.584 -0.000 0.000 1.091 121 A CA -0.277 51.760 52.037 -0.000 0.000 0.817 121 A CB 0.571 19.576 19.000 0.010 0.000 1.069 121 A HN 0.145 nan 8.150 nan 0.000 0.492 122 S N 0.492 116.188 115.700 -0.006 0.000 3.106 122 S HA 0.293 4.763 4.470 -0.000 0.000 0.363 122 S C 1.465 176.064 174.600 -0.001 0.000 1.191 122 S CA 1.285 59.481 58.200 -0.006 0.000 1.191 122 S CB -0.702 62.494 63.200 -0.007 0.000 0.884 122 S HN 2.216 nan 8.310 nan 0.000 0.526 123 G N 1.588 110.389 108.800 0.001 0.000 2.184 123 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 123 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 123 G C 0.347 175.251 174.900 0.007 0.000 0.975 123 G CA 0.250 45.352 45.100 0.003 0.000 0.642 123 G HN 1.388 nan 8.290 nan 0.000 0.536 124 V N -1.097 118.823 119.914 0.011 0.000 3.264 124 V HA 0.825 4.945 4.120 -0.000 0.000 0.304 124 V C -0.056 176.050 176.094 0.020 0.000 1.086 124 V CA -0.152 62.157 62.300 0.015 0.000 1.090 124 V CB 1.610 33.445 31.823 0.020 0.000 1.112 124 V HN 1.405 nan 8.190 nan 0.000 0.472 125 N N 0.280 118.993 118.700 0.021 0.000 2.598 125 N HA 0.722 5.462 4.740 -0.000 0.000 0.263 125 N C -0.999 174.525 175.510 0.023 0.000 1.254 125 N CA -0.224 52.841 53.050 0.026 0.000 0.863 125 N CB 1.842 40.342 38.487 0.021 0.000 1.586 125 N HN 1.159 nan 8.380 nan 0.000 0.491 126 A N 0.470 123.309 122.820 0.031 0.000 2.312 126 A HA 0.668 4.988 4.320 -0.000 0.000 0.328 126 A C -0.699 176.894 177.584 0.016 0.000 1.158 126 A CA -0.421 51.630 52.037 0.023 0.000 0.821 126 A CB 1.243 20.270 19.000 0.044 0.000 1.170 126 A HN 0.680 nan 8.150 nan 0.000 0.490 127 Q N 0.916 120.718 119.800 0.003 0.000 2.341 127 Q HA 0.532 4.872 4.340 -0.000 0.000 0.268 127 Q C -1.374 174.624 176.000 -0.003 0.000 1.013 127 Q CA -0.432 55.373 55.803 0.003 0.000 0.798 127 Q CB 1.335 30.073 28.738 -0.000 0.000 1.253 127 Q HN 0.685 nan 8.270 nan 0.000 0.457 128 L N 5.219 126.444 121.223 0.003 0.000 2.319 128 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 128 L C -0.730 176.138 176.870 -0.003 0.000 1.099 128 L CA 0.681 55.514 54.840 -0.010 0.000 0.828 128 L CB 0.372 42.430 42.059 -0.001 0.000 1.150 128 L HN 0.971 nan 8.230 nan 0.000 0.442 129 L N 2.067 123.278 121.223 -0.020 0.000 2.919 129 L HA 0.299 4.639 4.340 -0.000 0.000 0.169 129 L C 0.443 177.320 176.870 0.010 0.000 1.228 129 L CA -0.006 54.833 54.840 -0.002 0.000 0.862 129 L CB -0.099 41.955 42.059 -0.010 0.000 1.313 129 L HN 0.510 nan 8.230 nan 0.000 0.526 130 T N -0.911 113.632 114.554 -0.019 0.000 2.928 130 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 130 T C -1.100 173.570 174.700 -0.050 0.000 1.008 130 T CA -0.238 61.862 62.100 0.000 0.000 1.057 130 T CB 1.563 70.428 68.868 -0.005 0.000 1.018 130 T HN 0.084 nan 8.240 nan 0.000 0.493 131 H N 0.202 119.275 119.070 0.005 0.000 2.690 131 H HA 0.625 5.181 4.556 -0.000 0.000 0.368 131 H C -0.455 174.876 175.328 0.005 0.000 1.150 131 H CA -0.410 55.642 56.048 0.006 0.000 1.174 131 H CB 1.702 31.467 29.762 0.006 0.000 1.684 131 H HN 0.575 nan 8.280 nan 0.000 0.538 132 D N -0.023 120.475 120.400 0.164 0.000 2.946 132 D HA 0.193 4.833 4.640 -0.000 0.000 0.337 132 D C 0.231 176.590 176.300 0.099 0.000 1.332 132 D CA -0.465 53.592 54.000 0.095 0.000 0.935 132 D CB 1.469 42.297 40.800 0.046 0.000 1.440 132 D HN 0.563 nan 8.370 nan 0.000 0.540 133 R N -0.214 120.322 120.500 0.059 0.000 2.265 133 R HA 0.269 4.609 4.340 -0.000 0.000 0.194 133 R C 1.293 177.616 176.300 0.037 0.000 0.931 133 R CA 0.368 56.498 56.100 0.049 0.000 1.032 133 R CB 0.522 30.841 30.300 0.033 0.000 0.980 133 R HN 0.275 nan 8.270 nan 0.000 0.497 134 N N -0.301 118.417 118.700 0.030 0.000 2.606 134 N HA 0.023 4.763 4.740 -0.000 0.000 0.208 134 N C -0.091 175.426 175.510 0.012 0.000 1.046 134 N CA 0.389 53.450 53.050 0.019 0.000 0.891 134 N CB 0.838 39.334 38.487 0.015 0.000 1.344 134 N HN -0.099 nan 8.380 nan 0.000 0.437 135 V N 0.997 120.914 119.914 0.006 0.000 2.540 135 V HA 0.734 4.854 4.120 -0.000 0.000 0.302 135 V C -1.435 174.632 176.094 -0.045 0.000 1.035 135 V CA -0.704 61.588 62.300 -0.013 0.000 0.873 135 V CB 1.420 33.237 31.823 -0.009 0.000 0.992 135 V HN 0.239 nan 8.190 nan 0.000 0.428 136 A N 6.441 129.214 122.820 -0.078 0.000 2.293 136 A HA 0.710 5.030 4.320 -0.000 0.000 0.312 136 A C -0.683 176.838 177.584 -0.106 0.000 1.309 136 A CA -0.453 51.486 52.037 -0.164 0.000 0.839 136 A CB 1.049 19.915 19.000 -0.224 0.000 1.155 136 A HN 0.919 nan 8.150 nan 0.000 0.501 137 V N 3.889 123.747 119.914 -0.092 0.000 2.427 137 V HA 0.237 4.357 4.120 -0.000 0.000 0.268 137 V C 0.141 176.197 176.094 -0.064 0.000 1.046 137 V CA -0.109 62.153 62.300 -0.063 0.000 0.970 137 V CB 0.802 32.598 31.823 -0.045 0.000 1.001 137 V HN 0.571 nan 8.190 nan 0.000 0.476 138 V N 5.031 124.910 119.914 -0.058 0.000 2.483 138 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 138 V C 0.157 176.213 176.094 -0.063 0.000 1.035 138 V CA -1.013 61.258 62.300 -0.050 0.000 0.896 138 V CB 1.764 33.568 31.823 -0.031 0.000 0.986 138 V HN 0.809 nan 8.190 nan 0.000 0.447 139 K N 5.020 125.391 120.400 -0.048 0.000 2.299 139 K HA 0.481 4.801 4.320 -0.000 0.000 0.268 139 K C -0.545 176.022 176.600 -0.055 0.000 1.075 139 K CA -0.471 55.784 56.287 -0.053 0.000 0.936 139 K CB 0.428 32.908 32.500 -0.034 0.000 1.228 139 K HN 0.620 nan 8.250 nan 0.000 0.454 140 L N 5.690 126.858 121.223 -0.092 0.000 2.467 140 L HA 0.090 4.430 4.340 -0.000 0.000 0.270 140 L C -0.944 175.895 176.870 -0.051 0.000 1.205 140 L CA -1.435 53.349 54.840 -0.093 0.000 0.828 140 L CB 0.285 42.228 42.059 -0.194 0.000 1.101 140 L HN 0.536 nan 8.230 nan 0.000 0.479 141 P HA -0.176 nan 4.420 nan 0.000 0.222 141 P C 1.147 178.439 177.300 -0.013 0.000 1.142 141 P CA 1.307 64.401 63.100 -0.009 0.000 0.788 141 P CB 0.072 31.776 31.700 0.007 0.000 0.767 142 S N -1.853 113.832 115.700 -0.026 0.000 2.527 142 S HA 0.250 4.720 4.470 -0.000 0.000 0.222 142 S C 1.673 176.258 174.600 -0.026 0.000 0.985 142 S CA 0.611 58.797 58.200 -0.023 0.000 0.921 142 S CB -0.960 62.222 63.200 -0.030 0.000 0.772 142 S HN 0.313 nan 8.310 nan 0.000 0.529 143 G N 0.626 109.406 108.800 -0.033 0.000 2.144 143 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 143 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 143 G C -0.262 174.613 174.900 -0.041 0.000 0.988 143 G CA 0.072 45.154 45.100 -0.031 0.000 0.659 143 G HN 0.622 nan 8.290 nan 0.000 0.522 144 E N 0.420 120.583 120.200 -0.061 0.000 2.301 144 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 144 E C 0.396 176.944 176.600 -0.087 0.000 1.030 144 E CA -0.849 55.506 56.400 -0.075 0.000 0.852 144 E CB 0.265 29.907 29.700 -0.097 0.000 1.060 144 E HN 0.097 nan 8.360 nan 0.000 0.401 145 M N 3.972 123.528 119.600 -0.073 0.000 2.261 145 M HA 0.210 4.690 4.480 -0.000 0.000 0.349 145 M C -0.448 175.801 176.300 -0.085 0.000 1.305 145 M CA -0.530 54.728 55.300 -0.069 0.000 1.240 145 M CB -0.129 32.443 32.600 -0.047 0.000 1.394 145 M HN 0.159 nan 8.290 nan 0.000 0.438 146 K N 3.437 123.768 120.400 -0.115 0.000 2.262 146 K HA 0.277 4.597 4.320 -0.000 0.000 0.282 146 K C -0.348 176.207 176.600 -0.076 0.000 1.066 146 K CA -0.071 56.138 56.287 -0.130 0.000 0.901 146 K CB 0.592 32.946 32.500 -0.244 0.000 1.089 146 K HN 0.416 nan 8.250 nan 0.000 0.476 147 R N 4.702 125.172 120.500 -0.050 0.000 2.288 147 R HA 0.270 4.610 4.340 -0.000 0.000 0.330 147 R C -0.346 175.948 176.300 -0.011 0.000 1.069 147 R CA -0.155 55.928 56.100 -0.030 0.000 0.941 147 R CB 0.250 30.538 30.300 -0.021 0.000 0.998 147 R HN 0.454 nan 8.270 nan 0.000 0.452 148 L N 1.326 122.544 121.223 -0.009 0.000 2.301 148 L HA 0.335 4.675 4.340 -0.000 0.000 0.264 148 L C -0.183 176.692 176.870 0.008 0.000 1.016 148 L CA -1.145 53.706 54.840 0.018 0.000 0.821 148 L CB 2.116 44.201 42.059 0.044 0.000 1.346 148 L HN 0.464 nan 8.230 nan 0.000 0.429 149 D N 1.629 122.043 120.400 0.024 0.000 2.389 149 D HA 0.100 4.740 4.640 -0.000 0.000 0.247 149 D C -1.514 174.794 176.300 0.013 0.000 1.128 149 D CA -1.145 52.866 54.000 0.018 0.000 0.884 149 D CB 1.221 42.037 40.800 0.026 0.000 1.194 149 D HN 0.192 nan 8.370 nan 0.000 0.441 150 P HA -0.153 nan 4.420 nan 0.000 0.226 150 P C 0.859 178.177 177.300 0.030 0.000 1.153 150 P CA 0.702 63.810 63.100 0.013 0.000 0.777 150 P CB 0.396 32.119 31.700 0.039 0.000 0.794 151 Q N -0.600 119.216 119.800 0.027 0.000 2.444 151 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 151 Q C 0.135 176.151 176.000 0.027 0.000 0.948 151 Q CA 0.114 55.932 55.803 0.026 0.000 0.946 151 Q CB -1.071 27.680 28.738 0.021 0.000 1.027 151 Q HN 0.133 nan 8.270 nan 0.000 0.513 152 C N 2.461 121.782 119.300 0.034 0.000 2.555 152 C HA 0.283 4.743 4.460 -0.000 0.000 0.385 152 C C 0.339 175.360 174.990 0.051 0.000 1.296 152 C CA -0.597 58.449 59.018 0.046 0.000 1.757 152 C CB -0.692 27.084 27.740 0.060 0.000 2.445 152 C HN 0.382 nan 8.230 nan 0.000 0.571 153 R N 2.470 123.006 120.500 0.060 0.000 2.594 153 R HA 0.561 4.901 4.340 -0.000 0.000 0.272 153 R C -0.078 176.277 176.300 0.091 0.000 1.074 153 R CA 0.065 56.186 56.100 0.035 0.000 1.105 153 R CB 0.503 30.792 30.300 -0.017 0.000 1.008 153 R HN 0.827 nan 8.270 nan 0.000 0.472 154 A N 1.382 124.220 122.820 0.030 0.000 2.574 154 A HA 0.438 4.758 4.320 -0.000 0.000 0.297 154 A C -0.832 176.767 177.584 0.024 0.000 1.062 154 A CA -0.763 51.332 52.037 0.097 0.000 0.686 154 A CB 1.932 20.985 19.000 0.088 0.000 1.285 154 A HN 0.564 nan 8.150 nan 0.000 0.403 155 T N 2.177 116.780 114.554 0.082 0.000 2.875 155 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 155 T C 0.231 174.960 174.700 0.048 0.000 0.995 155 T CA -0.003 62.126 62.100 0.049 0.000 1.060 155 T CB 0.481 69.413 68.868 0.107 0.000 0.967 155 T HN 0.428 nan 8.240 nan 0.000 0.476 156 I N 2.436 123.024 120.570 0.030 0.000 2.474 156 I HA 0.560 4.730 4.170 -0.000 0.000 0.287 156 I C 1.081 177.214 176.117 0.028 0.000 1.048 156 I CA 0.296 61.613 61.300 0.028 0.000 1.383 156 I CB 0.613 38.626 38.000 0.021 0.000 1.412 156 I HN 0.932 nan 8.210 nan 0.000 0.531 157 G N 4.071 112.887 108.800 0.027 0.000 2.462 157 G HA2 0.059 4.019 3.960 -0.000 0.000 0.685 157 G HA3 0.059 4.019 3.960 -0.000 0.000 0.685 157 G C -0.900 174.015 174.900 0.025 0.000 1.295 157 G CA -0.527 44.587 45.100 0.022 0.000 0.941 157 G HN 0.843 nan 8.290 nan 0.000 0.554 158 V N -1.502 118.424 119.914 0.020 0.000 2.716 158 V HA 0.836 4.956 4.120 -0.000 0.000 0.304 158 V C 1.124 177.229 176.094 0.018 0.000 1.053 158 V CA -0.661 61.650 62.300 0.019 0.000 0.984 158 V CB 1.408 33.239 31.823 0.013 0.000 1.021 158 V HN 1.432 nan 8.190 nan 0.000 0.467 159 V N 3.034 122.959 119.914 0.018 0.000 2.872 159 V HA 0.446 4.566 4.120 -0.000 0.000 0.307 159 V C 1.196 177.294 176.094 0.007 0.000 1.072 159 V CA 0.558 62.866 62.300 0.013 0.000 1.148 159 V CB 0.469 32.298 31.823 0.010 0.000 0.954 159 V HN 1.400 nan 8.190 nan 0.000 0.490 160 A N 2.941 125.764 122.820 0.004 0.000 2.310 160 A HA 0.592 4.912 4.320 -0.000 0.000 0.260 160 A C 1.411 178.994 177.584 -0.001 0.000 1.112 160 A CA 0.254 52.292 52.037 0.002 0.000 0.804 160 A CB -0.305 18.696 19.000 0.002 0.000 1.081 160 A HN 2.320 nan 8.150 nan 0.000 0.499 161 G N -0.972 107.829 108.800 0.001 0.000 2.160 161 G HA2 0.106 4.066 3.960 -0.000 0.000 0.244 161 G HA3 0.106 4.066 3.960 -0.000 0.000 0.244 161 G C 0.801 175.698 174.900 -0.005 0.000 1.022 161 G CA 0.594 45.694 45.100 0.001 0.000 0.741 161 G HN 1.916 nan 8.290 nan 0.000 0.508 162 G N -1.008 107.790 108.800 -0.004 0.000 2.484 162 G HA2 0.522 4.482 3.960 -0.000 0.000 0.235 162 G HA3 0.522 4.482 3.960 -0.000 0.000 0.235 162 G C 1.473 176.365 174.900 -0.013 0.000 1.282 162 G CA 1.232 46.328 45.100 -0.007 0.000 0.857 162 G HN 1.986 nan 8.290 nan 0.000 0.571 163 G N 0.777 109.568 108.800 -0.016 0.000 2.221 163 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 163 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 163 G C 1.188 176.065 174.900 -0.038 0.000 1.041 163 G CA 0.780 45.866 45.100 -0.024 0.000 0.807 163 G HN 0.881 nan 8.290 nan 0.000 0.502 164 R N -0.708 119.768 120.500 -0.039 0.000 2.115 164 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 164 R C 2.489 178.729 176.300 -0.101 0.000 1.100 164 R CA 1.843 57.907 56.100 -0.060 0.000 0.980 164 R CB -0.337 29.939 30.300 -0.041 0.000 0.875 164 R HN 0.392 nan 8.270 nan 0.000 0.445 165 T N 1.215 115.723 114.554 -0.077 0.000 2.915 165 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 165 T C 0.861 175.503 174.700 -0.097 0.000 1.071 165 T CA 1.318 63.367 62.100 -0.085 0.000 1.132 165 T CB -0.245 68.602 68.868 -0.036 0.000 0.878 165 T HN 0.320 nan 8.240 nan 0.000 0.479 166 D N 1.194 121.548 120.400 -0.076 0.000 2.116 166 D HA -0.055 4.585 4.640 -0.000 0.000 0.193 166 D C 1.113 177.364 176.300 -0.081 0.000 0.998 166 D CA 1.179 55.141 54.000 -0.064 0.000 0.836 166 D CB -0.119 40.653 40.800 -0.047 0.000 0.951 166 D HN 0.368 nan 8.370 nan 0.000 0.449 167 K N 1.844 122.175 120.400 -0.115 0.000 2.297 167 K HA 0.168 4.488 4.320 -0.000 0.000 0.286 167 K C -2.346 174.138 176.600 -0.193 0.000 1.053 167 K CA -1.443 54.768 56.287 -0.126 0.000 0.940 167 K CB 1.069 33.495 32.500 -0.124 0.000 1.019 167 K HN -0.063 nan 8.250 nan 0.000 0.475 168 P HA 0.017 nan 4.420 nan 0.000 0.274 168 P C 0.107 177.334 177.300 -0.122 0.000 1.231 168 P CA -0.124 62.912 63.100 -0.107 0.000 0.790 168 P CB 0.457 32.153 31.700 -0.007 0.000 0.951 169 F N 0.449 120.406 119.950 0.012 0.000 2.365 169 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 169 F C 2.196 178.008 175.800 0.019 0.000 1.090 169 F CA 0.877 58.882 58.000 0.008 0.000 1.408 169 F CB -0.213 38.784 39.000 -0.005 0.000 1.060 169 F HN 0.045 nan 8.300 nan 0.000 0.534 170 V N -1.444 118.585 119.914 0.192 0.000 0.524 170 V HA -0.445 3.675 4.120 -0.000 0.000 0.092 170 V C 0.451 176.621 176.094 0.126 0.000 2.204 170 V CA 2.364 64.738 62.300 0.124 0.000 3.556 170 V CB -1.352 30.519 31.823 0.081 0.000 0.846 170 V HN 0.468 nan 8.190 nan 0.000 0.884 171 K N 0.205 120.688 120.400 0.138 0.000 2.328 171 K HA 0.888 5.208 4.320 -0.000 0.000 0.246 171 K C 0.734 177.400 176.600 0.110 0.000 0.955 171 K CA -0.127 56.227 56.287 0.111 0.000 0.817 171 K CB 2.413 34.965 32.500 0.086 0.000 1.208 171 K HN 0.357 nan 8.250 nan 0.000 0.432 172 A N 2.175 125.065 122.820 0.117 0.000 1.978 172 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 172 A C 2.031 179.655 177.584 0.066 0.000 1.170 172 A CA 2.007 54.149 52.037 0.174 0.000 0.636 172 A CB -1.327 17.833 19.000 0.267 0.000 0.810 172 A HN 0.984 nan 8.150 nan 0.000 0.448 173 G N -0.170 108.647 108.800 0.028 0.000 2.432 173 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 173 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 173 G C 1.357 176.215 174.900 -0.071 0.000 1.135 173 G CA 1.096 46.156 45.100 -0.065 0.000 0.767 173 G HN 0.555 nan 8.290 nan 0.000 0.550 174 N N 0.279 119.000 118.700 0.034 0.000 2.300 174 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 174 N C 2.054 177.498 175.510 -0.110 0.000 1.016 174 N CA 0.483 53.611 53.050 0.131 0.000 0.876 174 N CB -0.168 38.489 38.487 0.282 0.000 0.979 174 N HN 0.115 nan 8.380 nan 0.000 0.432 175 K N 0.599 120.707 120.400 -0.487 0.000 2.097 175 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 175 K C 1.821 177.782 176.600 -1.065 0.000 1.050 175 K CA 0.818 56.436 56.287 -1.116 0.000 0.938 175 K CB -0.353 31.428 32.500 -1.199 0.000 0.718 175 K HN 0.356 nan 8.250 nan 0.000 0.442 176 H N 0.221 118.697 119.070 -0.991 0.000 2.289 176 H HA -0.149 4.407 4.556 -0.000 0.000 0.296 176 H C 1.978 177.037 175.328 -0.449 0.000 1.091 176 H CA 2.244 57.847 56.048 -0.741 0.000 1.274 176 H CB 0.012 29.508 29.762 -0.445 0.000 1.364 176 H HN 0.272 nan 8.280 nan 0.000 0.490 177 H N 0.270 119.262 119.070 -0.130 0.000 2.387 177 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 177 H C 2.318 177.564 175.328 -0.137 0.000 1.090 177 H CA 1.437 57.432 56.048 -0.088 0.000 1.332 177 H CB -0.135 29.645 29.762 0.030 0.000 1.386 177 H HN 0.399 nan 8.280 nan 0.000 0.516 178 K N 0.277 120.638 120.400 -0.065 0.000 2.025 178 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 178 K C 2.114 178.634 176.600 -0.133 0.000 1.049 178 K CA 0.905 57.160 56.287 -0.052 0.000 0.933 178 K CB 0.010 32.492 32.500 -0.030 0.000 0.714 178 K HN 0.052 nan 8.250 nan 0.000 0.438 179 M N 1.286 120.699 119.600 -0.311 0.000 2.279 179 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 179 M C 1.822 178.026 176.300 -0.160 0.000 1.062 179 M CA 1.441 56.579 55.300 -0.271 0.000 1.099 179 M CB -0.026 32.307 32.600 -0.445 0.000 1.394 179 M HN -0.025 nan 8.290 nan 0.000 0.426 180 K N -0.640 119.641 120.400 -0.199 0.000 2.442 180 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 180 K C 0.965 177.549 176.600 -0.027 0.000 1.042 180 K CA 1.102 57.308 56.287 -0.135 0.000 0.958 180 K CB 0.049 32.440 32.500 -0.182 0.000 0.766 180 K HN 0.337 nan 8.250 nan 0.000 0.474 181 A N 0.613 123.441 122.820 0.014 0.000 2.465 181 A HA 0.219 4.539 4.320 -0.000 0.000 0.255 181 A C -0.085 177.606 177.584 0.178 0.000 1.274 181 A CA -0.402 51.701 52.037 0.109 0.000 0.920 181 A CB 0.197 19.271 19.000 0.124 0.000 1.033 181 A HN 0.003 nan 8.150 nan 0.000 0.516 182 R N -1.714 118.849 120.500 0.105 0.000 2.922 182 R HA 0.537 4.877 4.340 -0.000 0.000 0.256 182 R C 0.050 176.410 176.300 0.100 0.000 1.138 182 R CA -0.325 55.854 56.100 0.131 0.000 0.995 182 R CB 0.695 31.038 30.300 0.072 0.000 1.226 182 R HN 0.110 nan 8.270 nan 0.000 0.481 183 G N 0.796 109.664 108.800 0.114 0.000 3.727 183 G HA2 0.392 4.352 3.960 -0.000 0.000 0.301 183 G HA3 0.392 4.352 3.960 -0.000 0.000 0.301 183 G C -0.754 174.217 174.900 0.118 0.000 1.128 183 G CA 0.023 45.185 45.100 0.104 0.000 1.545 183 G HN 0.324 nan 8.290 nan 0.000 0.555 184 T N -0.321 114.296 114.554 0.105 0.000 2.894 184 T HA 0.471 4.821 4.350 -0.000 0.000 0.309 184 T C -0.832 173.940 174.700 0.120 0.000 1.208 184 T CA -0.900 61.282 62.100 0.137 0.000 1.016 184 T CB 2.554 71.494 68.868 0.119 0.000 1.192 184 T HN 0.269 nan 8.240 nan 0.000 0.491 185 K N 1.012 121.507 120.400 0.159 0.000 2.211 185 K HA 0.599 4.919 4.320 -0.000 0.000 0.275 185 K C -1.854 174.852 176.600 0.176 0.000 1.024 185 K CA -0.688 55.645 56.287 0.078 0.000 0.887 185 K CB 0.826 33.366 32.500 0.067 0.000 1.084 185 K HN 0.714 nan 8.250 nan 0.000 0.463 186 W N 6.719 127.987 121.300 -0.054 0.000 3.256 186 W HA 0.451 5.111 4.660 -0.000 0.000 0.324 186 W C -2.318 174.176 176.519 -0.041 0.000 1.196 186 W CA -1.475 55.843 57.345 -0.045 0.000 1.206 186 W CB 1.128 30.548 29.460 -0.067 0.000 1.385 186 W HN 0.623 nan 8.180 nan 0.000 0.522 187 P HA 0.278 nan 4.420 nan 0.000 0.274 187 P C -1.087 175.903 177.300 -0.517 0.000 1.256 187 P CA -0.184 62.190 63.100 -1.210 0.000 0.795 187 P CB 0.954 31.930 31.700 -1.207 0.000 1.038 188 N N 0.047 118.493 118.700 -0.424 0.000 2.425 188 N HA 0.255 4.995 4.740 -0.000 0.000 0.268 188 N C -0.620 174.793 175.510 -0.162 0.000 0.991 188 N CA -0.424 52.515 53.050 -0.184 0.000 0.931 188 N CB 1.802 40.240 38.487 -0.081 0.000 1.130 188 N HN 0.125 nan 8.380 nan 0.000 0.493 189 V N 3.028 122.867 119.914 -0.125 0.000 2.439 189 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 189 V C 0.686 176.721 176.094 -0.099 0.000 1.039 189 V CA -0.679 61.557 62.300 -0.106 0.000 0.913 189 V CB 1.057 32.825 31.823 -0.091 0.000 0.983 189 V HN 0.525 nan 8.190 nan 0.000 0.460 190 R N 2.887 123.337 120.500 -0.083 0.000 2.543 190 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 190 R C 1.555 177.776 176.300 -0.133 0.000 1.074 190 R CA 0.613 56.664 56.100 -0.082 0.000 1.076 190 R CB 0.394 30.671 30.300 -0.038 0.000 0.993 190 R HN 0.894 nan 8.270 nan 0.000 0.459 191 G N 0.933 109.586 108.800 -0.245 0.000 2.422 191 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 191 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 191 G C 1.079 175.958 174.900 -0.035 0.000 1.146 191 G CA 0.365 45.191 45.100 -0.456 0.000 0.769 191 G HN 0.399 nan 8.290 nan 0.000 0.547 192 V N 0.975 120.924 119.914 0.057 0.000 2.867 192 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 192 V C 2.817 178.927 176.094 0.027 0.000 1.099 192 V CA 1.642 63.981 62.300 0.064 0.000 1.122 192 V CB -0.138 31.691 31.823 0.011 0.000 0.708 192 V HN 0.468 nan 8.190 nan 0.000 0.490 193 A N -1.532 121.288 122.820 0.001 0.000 2.308 193 A HA 0.400 4.720 4.320 -0.000 0.000 0.217 193 A C 1.092 178.675 177.584 -0.001 0.000 1.216 193 A CA 0.021 52.056 52.037 -0.004 0.000 0.864 193 A CB -0.047 18.940 19.000 -0.022 0.000 0.902 193 A HN 0.465 nan 8.150 nan 0.000 0.499 194 M N -0.204 119.400 119.600 0.007 0.000 2.336 194 M HA 0.295 4.775 4.480 -0.000 0.000 0.256 194 M C -0.281 176.044 176.300 0.041 0.000 1.176 194 M CA -0.785 54.527 55.300 0.020 0.000 0.948 194 M CB 0.223 32.839 32.600 0.026 0.000 1.393 194 M HN 0.063 nan 8.290 nan 0.000 0.528 195 N N -0.033 118.692 118.700 0.041 0.000 2.463 195 N HA 0.324 5.064 4.740 -0.000 0.000 0.270 195 N C 0.468 176.009 175.510 0.050 0.000 1.205 195 N CA -0.072 53.001 53.050 0.039 0.000 0.974 195 N CB 1.088 39.591 38.487 0.027 0.000 1.197 195 N HN 0.736 nan 8.380 nan 0.000 0.504 196 A N 0.640 123.484 122.820 0.039 0.000 1.940 196 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 196 A C 2.074 179.671 177.584 0.022 0.000 1.176 196 A CA 1.567 53.624 52.037 0.034 0.000 0.631 196 A CB -0.774 18.240 19.000 0.023 0.000 0.814 196 A HN 0.465 nan 8.150 nan 0.000 0.446 197 V N 0.183 120.108 119.914 0.018 0.000 2.490 197 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 197 V C 1.715 177.815 176.094 0.011 0.000 1.061 197 V CA 2.709 65.014 62.300 0.009 0.000 1.064 197 V CB -0.528 31.300 31.823 0.009 0.000 0.670 197 V HN 0.558 nan 8.190 nan 0.000 0.461 198 D N -1.930 118.490 120.400 0.032 0.000 2.271 198 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 198 D C 0.522 176.879 176.300 0.094 0.000 0.967 198 D CA 0.730 54.761 54.000 0.052 0.000 0.867 198 D CB 0.249 41.083 40.800 0.057 0.000 0.960 198 D HN 0.663 nan 8.370 nan 0.000 0.509 199 H N -2.192 116.859 119.070 -0.032 0.000 3.079 199 H HA 0.219 4.775 4.556 -0.000 0.000 0.356 199 H C -2.163 173.122 175.328 -0.071 0.000 1.221 199 H CA -1.096 54.913 56.048 -0.066 0.000 1.185 199 H CB 2.270 32.004 29.762 -0.046 0.000 1.882 199 H HN -0.338 nan 8.280 nan 0.000 0.543 200 P HA -0.074 nan 4.420 nan 0.000 0.221 200 P C 0.430 177.763 177.300 0.056 0.000 1.145 200 P CA 1.411 64.333 63.100 -0.296 0.000 0.795 200 P CB 0.142 31.510 31.700 -0.554 0.000 0.775 201 F N -1.905 118.135 119.950 0.151 0.000 2.727 201 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 201 F C 1.661 177.497 175.800 0.061 0.000 1.097 201 F CA -0.904 57.171 58.000 0.124 0.000 1.330 201 F CB 0.169 39.284 39.000 0.191 0.000 1.084 201 F HN -0.141 nan 8.300 nan 0.000 0.578 202 G N 0.387 109.340 108.800 0.255 0.000 2.539 202 G HA2 0.484 4.444 3.960 -0.000 0.000 0.258 202 G HA3 0.484 4.444 3.960 -0.000 0.000 0.258 202 G C 0.188 175.130 174.900 0.070 0.000 1.202 202 G CA 0.445 45.626 45.100 0.136 0.000 0.851 202 G HN 0.451 nan 8.290 nan 0.000 0.556 203 G N -1.203 107.626 108.800 0.048 0.000 2.396 203 G HA2 0.564 4.524 3.960 -0.000 0.000 0.254 203 G HA3 0.564 4.524 3.960 -0.000 0.000 0.254 203 G C 0.539 175.462 174.900 0.039 0.000 1.248 203 G CA 0.469 45.590 45.100 0.035 0.000 1.033 203 G HN 2.861 nan 8.290 nan 0.000 0.502 204 G N -2.075 106.757 108.800 0.053 0.000 2.860 204 G HA2 0.396 4.356 3.960 -0.000 0.000 0.553 204 G HA3 0.396 4.356 3.960 -0.000 0.000 0.553 204 G C 1.311 176.261 174.900 0.084 0.000 1.439 204 G CA 0.955 46.115 45.100 0.100 0.000 0.879 204 G HN 2.404 nan 8.290 nan 0.000 0.545 205 G N -0.520 108.333 108.800 0.088 0.000 2.662 205 G HA2 0.452 4.412 3.960 -0.000 0.000 0.212 205 G HA3 0.452 4.412 3.960 -0.000 0.000 0.212 205 G C 0.759 175.689 174.900 0.050 0.000 1.141 205 G CA 1.208 46.339 45.100 0.052 0.000 0.797 205 G HN 1.164 nan 8.290 nan 0.000 0.531 206 R N -0.575 119.974 120.500 0.082 0.000 2.888 206 R HA 0.582 4.922 4.340 -0.000 0.000 0.266 206 R C -1.080 175.318 176.300 0.163 0.000 1.020 206 R CA -0.868 55.277 56.100 0.075 0.000 0.963 206 R CB 1.072 31.378 30.300 0.009 0.000 1.197 206 R HN -0.054 nan 8.270 nan 0.000 0.481 207 Q N 1.740 121.606 119.800 0.111 0.000 2.323 207 Q HA 0.199 4.539 4.340 -0.000 0.000 0.257 207 Q C -1.070 175.027 176.000 0.161 0.000 1.022 207 Q CA -0.080 55.787 55.803 0.107 0.000 0.919 207 Q CB 0.612 29.378 28.738 0.047 0.000 1.220 207 Q HN 0.784 nan 8.270 nan 0.000 0.427 208 H N 0.186 119.234 119.070 -0.037 0.000 3.060 208 H HA 0.481 5.037 4.556 -0.000 0.000 0.330 208 H C -3.040 172.224 175.328 -0.107 0.000 1.305 208 H CA -2.052 53.951 56.048 -0.075 0.000 1.209 208 H CB 0.951 30.678 29.762 -0.058 0.000 1.913 208 H HN 0.262 nan 8.280 nan 0.000 0.534 209 P HA 0.124 nan 4.420 nan 0.000 0.274 209 P C 0.681 177.727 177.300 -0.424 0.000 1.231 209 P CA 0.099 62.875 63.100 -0.540 0.000 0.790 209 P CB 1.604 32.738 31.700 -0.944 0.000 0.951 210 G N 2.197 110.868 108.800 -0.215 0.000 2.394 210 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 210 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 210 G C 0.597 175.486 174.900 -0.020 0.000 1.165 210 G CA 0.623 45.652 45.100 -0.118 0.000 0.784 210 G HN 0.455 nan 8.290 nan 0.000 0.535 211 K N -0.279 120.140 120.400 0.031 0.000 2.349 211 K HA 0.404 4.724 4.320 -0.000 0.000 0.243 211 K C -2.685 173.934 176.600 0.033 0.000 1.058 211 K CA -1.929 54.389 56.287 0.052 0.000 0.871 211 K CB 1.690 34.244 32.500 0.091 0.000 1.337 211 K HN -0.152 nan 8.250 nan 0.000 0.469 212 P HA 0.043 nan 4.420 nan 0.000 0.268 212 P C -0.450 176.900 177.300 0.084 0.000 1.204 212 P CA 0.133 63.251 63.100 0.030 0.000 0.768 212 P CB 0.689 32.409 31.700 0.034 0.000 0.842 213 K N 0.719 121.147 120.400 0.046 0.000 2.211 213 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 213 K C 0.655 177.371 176.600 0.194 0.000 1.047 213 K CA 0.910 57.297 56.287 0.167 0.000 0.935 213 K CB -0.198 32.334 32.500 0.053 0.000 0.728 213 K HN 0.399 nan 8.250 nan 0.000 0.452 214 S N 1.521 117.285 115.700 0.107 0.000 2.443 214 S HA 0.140 4.610 4.470 -0.000 0.000 0.284 214 S C -0.163 174.481 174.600 0.073 0.000 1.206 214 S CA -0.401 57.847 58.200 0.081 0.000 1.074 214 S CB 0.263 63.494 63.200 0.052 0.000 0.963 214 S HN 0.101 nan 8.310 nan 0.000 0.501 215 I N 2.782 123.390 120.570 0.064 0.000 2.525 215 I HA 0.403 4.573 4.170 -0.000 0.000 0.301 215 I C 0.447 176.576 176.117 0.021 0.000 0.992 215 I CA -0.179 61.144 61.300 0.038 0.000 1.162 215 I CB 1.855 39.867 38.000 0.021 0.000 1.332 215 I HN 0.553 nan 8.210 nan 0.000 0.458 216 S N 4.895 120.602 115.700 0.012 0.000 2.579 216 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 216 S C 1.368 175.968 174.600 0.001 0.000 1.345 216 S CA -0.137 58.067 58.200 0.006 0.000 1.031 216 S CB 0.605 63.807 63.200 0.003 0.000 0.892 216 S HN 0.658 nan 8.310 nan 0.000 0.529 217 R N 1.939 122.440 120.500 0.001 0.000 2.115 217 R HA 0.023 4.363 4.340 -0.000 0.000 0.230 217 R C 1.104 177.400 176.300 -0.006 0.000 1.111 217 R CA 1.079 57.179 56.100 -0.001 0.000 0.976 217 R CB -0.871 29.430 30.300 0.001 0.000 0.870 217 R HN 0.671 nan 8.270 nan 0.000 0.445 218 N N 0.777 119.474 118.700 -0.006 0.000 2.521 218 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 218 N C 0.188 175.689 175.510 -0.015 0.000 1.146 218 N CA 0.249 53.293 53.050 -0.010 0.000 0.893 218 N CB 0.086 38.569 38.487 -0.007 0.000 0.975 218 N HN 0.083 nan 8.380 nan 0.000 0.451 219 A N 2.704 125.514 122.820 -0.018 0.000 2.498 219 A HA 0.243 4.563 4.320 -0.000 0.000 0.239 219 A C -1.841 175.722 177.584 -0.035 0.000 1.068 219 A CA -0.810 51.210 52.037 -0.028 0.000 0.766 219 A CB -0.069 18.912 19.000 -0.032 0.000 1.003 219 A HN 0.036 nan 8.150 nan 0.000 0.497 220 P HA 0.260 nan 4.420 nan 0.000 0.277 220 P C -2.839 174.426 177.300 -0.058 0.000 1.240 220 P CA -1.616 61.458 63.100 -0.045 0.000 0.798 220 P CB 0.274 31.948 31.700 -0.043 0.000 0.979 221 P HA 0.102 nan 4.420 nan 0.000 0.269 221 P C 0.719 177.972 177.300 -0.080 0.000 1.252 221 P CA 0.721 63.781 63.100 -0.066 0.000 0.780 221 P CB 0.043 31.709 31.700 -0.057 0.000 0.829 222 G N 3.737 112.474 108.800 -0.105 0.000 2.551 222 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.186 222 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.186 222 G C 1.013 175.808 174.900 -0.175 0.000 1.002 222 G CA -0.159 44.865 45.100 -0.127 0.000 0.723 222 G HN 0.543 nan 8.290 nan 0.000 0.481 223 R N 0.441 120.848 120.500 -0.155 0.000 2.342 223 R HA 0.278 4.618 4.340 -0.000 0.000 0.204 223 R C 0.856 177.048 176.300 -0.180 0.000 0.882 223 R CA 0.143 56.138 56.100 -0.175 0.000 1.041 223 R CB 0.148 30.381 30.300 -0.113 0.000 1.188 223 R HN 0.094 nan 8.270 nan 0.000 0.598 224 K N 2.496 122.816 120.400 -0.134 0.000 2.110 224 K HA 0.096 4.416 4.320 -0.000 0.000 0.260 224 K C -0.674 175.853 176.600 -0.121 0.000 1.126 224 K CA -0.112 56.114 56.287 -0.101 0.000 1.005 224 K CB 0.170 32.632 32.500 -0.062 0.000 1.336 224 K HN 0.074 nan 8.250 nan 0.000 0.369 225 V N -0.158 119.656 119.914 -0.166 0.000 3.167 225 V HA 0.846 4.966 4.120 -0.000 0.000 0.310 225 V C 0.532 176.592 176.094 -0.057 0.000 1.207 225 V CA -0.104 62.092 62.300 -0.174 0.000 1.059 225 V CB 0.971 32.538 31.823 -0.427 0.000 1.079 225 V HN 0.816 nan 8.190 nan 0.000 0.446 226 G N 1.118 109.971 108.800 0.087 0.000 2.531 226 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.274 226 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.274 226 G C -0.567 174.435 174.900 0.170 0.000 1.159 226 G CA 0.501 45.782 45.100 0.303 0.000 0.969 226 G HN 1.157 nan 8.290 nan 0.000 0.554 227 D N 1.790 122.287 120.400 0.161 0.000 2.441 227 D HA 0.461 5.101 4.640 -0.000 0.000 0.221 227 D C 0.653 176.996 176.300 0.071 0.000 1.156 227 D CA -0.004 54.054 54.000 0.098 0.000 0.896 227 D CB 0.285 41.135 40.800 0.084 0.000 1.028 227 D HN 0.525 nan 8.370 nan 0.000 0.509 228 I N 1.418 122.019 120.570 0.052 0.000 2.505 228 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 228 I C 1.182 177.316 176.117 0.028 0.000 1.104 228 I CA -0.355 60.965 61.300 0.033 0.000 1.387 228 I CB 0.479 38.492 38.000 0.023 0.000 1.404 228 I HN 0.412 nan 8.210 nan 0.000 0.528 229 A N 4.590 127.424 122.820 0.024 0.000 2.550 229 A HA -0.198 4.122 4.320 -0.000 0.000 0.298 229 A C 0.841 178.438 177.584 0.021 0.000 1.485 229 A CA 0.797 52.846 52.037 0.020 0.000 0.780 229 A CB -2.082 16.926 19.000 0.014 0.000 1.045 229 A HN 0.897 nan 8.150 nan 0.000 0.423 230 S N -1.088 114.628 115.700 0.027 0.000 2.537 230 S HA 0.366 4.836 4.470 -0.000 0.000 0.286 230 S C 0.809 175.421 174.600 0.020 0.000 1.299 230 S CA 0.203 58.418 58.200 0.026 0.000 1.067 230 S CB 1.134 64.353 63.200 0.032 0.000 0.864 230 S HN 0.518 nan 8.310 nan 0.000 0.494 231 K N 1.964 122.374 120.400 0.017 0.000 2.366 231 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 231 K C 0.846 177.454 176.600 0.013 0.000 1.044 231 K CA 0.604 56.899 56.287 0.013 0.000 0.973 231 K CB -0.083 32.424 32.500 0.011 0.000 0.767 231 K HN 0.875 nan 8.250 nan 0.000 0.475 232 R N -1.219 119.291 120.500 0.016 0.000 2.774 232 R HA 0.224 4.564 4.340 -0.000 0.000 0.279 232 R C -1.370 174.941 176.300 0.018 0.000 1.022 232 R CA -0.923 55.186 56.100 0.015 0.000 0.855 232 R CB 0.718 31.026 30.300 0.012 0.000 1.279 232 R HN -0.040 nan 8.270 nan 0.000 0.485 233 T N -2.134 112.430 114.554 0.017 0.000 2.838 233 T HA 0.830 5.179 4.350 -0.000 0.000 0.292 233 T C 0.509 175.217 174.700 0.015 0.000 1.113 233 T CA -0.345 61.766 62.100 0.018 0.000 1.008 233 T CB 1.459 70.338 68.868 0.019 0.000 1.259 233 T HN 1.668 nan 8.240 nan 0.000 0.520 234 G N 0.437 109.246 108.800 0.015 0.000 2.828 234 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.463 234 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.463 234 G C 0.159 175.066 174.900 0.012 0.000 1.394 234 G CA 0.081 45.189 45.100 0.012 0.000 0.862 234 G HN 0.887 nan 8.290 nan 0.000 0.540 235 R N 0.145 120.651 120.500 0.011 0.000 2.121 235 R HA 0.256 4.596 4.340 -0.000 0.000 0.206 235 R C 1.948 178.253 176.300 0.009 0.000 1.094 235 R CA 0.580 56.686 56.100 0.010 0.000 1.055 235 R CB -0.259 30.047 30.300 0.011 0.000 0.964 235 R HN 0.874 nan 8.270 nan 0.000 0.473 236 G N 0.182 108.987 108.800 0.007 0.000 2.651 236 G HA2 0.414 4.374 3.960 -0.000 0.000 0.260 236 G HA3 0.414 4.374 3.960 -0.000 0.000 0.260 236 G C 0.120 175.024 174.900 0.006 0.000 1.216 236 G CA 0.337 45.441 45.100 0.006 0.000 0.913 236 G HN 0.464 nan 8.290 nan 0.000 0.535 237 G N 0.000 108.803 108.800 0.005 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.005 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925