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 1r6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRPSGRAAD QLRPIRITRH YTKHAEGSVL VEFGDTKVIC TVSAESGVPR DATA SEQUENCE FLKXXXQGWL TAEYGMLPRS TGERNQREAS RGKQGGRTLE IQRLIGRSLR DATA SEQUENCE AALDLSKLGE NTLYIDCDVI QADGGTRTAS ITGATVALID ALAVLKKRGA DATA SEQUENCE LKGNPLKQMV AAVSVGIYQG VPVLDLDYLE DSAAETDLNV VMTDAGGFIE DATA SEQUENCE VQGTAEGAPF RPAELNAMLE LAQQGMQELF ELQRAALAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 N N 1.046 119.796 118.700 0.084 0.000 2.581 2 N HA 0.380 5.120 4.740 -0.000 0.000 0.279 2 N C -1.582 174.031 175.510 0.171 0.000 1.124 2 N CA -0.683 52.426 53.050 0.098 0.000 0.833 2 N CB 0.974 39.500 38.487 0.065 0.000 1.338 2 N HN 0.114 nan 8.380 nan 0.000 0.533 3 R N 2.388 122.960 120.500 0.121 0.000 2.489 3 R HA 0.146 4.486 4.340 -0.000 0.000 0.287 3 R C -1.484 174.825 176.300 0.014 0.000 1.053 3 R CA -1.288 54.842 56.100 0.051 0.000 1.036 3 R CB 0.327 30.617 30.300 -0.017 0.000 0.966 3 R HN 0.414 nan 8.270 nan 0.000 0.432 4 P HA -0.274 nan 4.420 nan 0.000 0.218 4 P C 0.997 178.289 177.300 -0.013 0.000 1.154 4 P CA 1.666 64.759 63.100 -0.012 0.000 0.872 4 P CB 0.158 31.826 31.700 -0.054 0.000 0.790 5 S N -2.240 113.440 115.700 -0.033 0.000 2.650 5 S HA 0.225 4.695 4.470 -0.000 0.000 0.219 5 S C 1.620 176.212 174.600 -0.013 0.000 0.960 5 S CA 0.394 58.581 58.200 -0.022 0.000 0.925 5 S CB -1.333 61.849 63.200 -0.031 0.000 0.775 5 S HN 0.341 nan 8.310 nan 0.000 0.525 6 G N 1.316 110.113 108.800 -0.006 0.000 2.180 6 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 6 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 6 G C 0.145 175.042 174.900 -0.005 0.000 0.989 6 G CA 0.480 45.581 45.100 0.001 0.000 0.692 6 G HN 0.755 nan 8.290 nan 0.000 0.526 7 R N 0.398 120.889 120.500 -0.015 0.000 2.615 7 R HA 0.630 4.970 4.340 -0.000 0.000 0.270 7 R C 0.932 177.225 176.300 -0.012 0.000 1.081 7 R CA 0.239 56.327 56.100 -0.020 0.000 1.154 7 R CB 0.294 30.573 30.300 -0.034 0.000 1.063 7 R HN 0.601 nan 8.270 nan 0.000 0.519 8 A N 2.288 125.100 122.820 -0.013 0.000 2.354 8 A HA 0.388 4.708 4.320 -0.000 0.000 0.269 8 A C 1.069 178.648 177.584 -0.007 0.000 1.109 8 A CA 0.208 52.242 52.037 -0.006 0.000 0.800 8 A CB 0.729 19.724 19.000 -0.009 0.000 1.045 8 A HN 0.985 nan 8.150 nan 0.000 0.489 9 A N 1.565 124.388 122.820 0.005 0.000 2.148 9 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 9 A C 1.154 178.736 177.584 -0.003 0.000 1.161 9 A CA 2.011 54.053 52.037 0.008 0.000 0.662 9 A CB -0.361 18.651 19.000 0.020 0.000 0.799 9 A HN 0.882 nan 8.150 nan 0.000 0.466 10 D N -1.740 118.655 120.400 -0.009 0.000 2.538 10 D HA 0.094 4.734 4.640 -0.000 0.000 0.231 10 D C 0.232 176.517 176.300 -0.026 0.000 1.229 10 D CA -0.239 53.752 54.000 -0.014 0.000 0.828 10 D CB -0.438 40.357 40.800 -0.007 0.000 1.035 10 D HN 0.522 nan 8.370 nan 0.000 0.495 11 Q N 1.076 120.856 119.800 -0.032 0.000 2.322 11 Q HA 0.402 4.742 4.340 -0.000 0.000 0.265 11 Q C -0.561 175.399 176.000 -0.067 0.000 0.985 11 Q CA -0.719 55.056 55.803 -0.046 0.000 0.849 11 Q CB 1.807 30.522 28.738 -0.039 0.000 1.274 11 Q HN 0.160 nan 8.270 nan 0.000 0.449 12 L N 2.786 123.953 121.223 -0.094 0.000 2.472 12 L HA 0.336 4.676 4.340 -0.000 0.000 0.260 12 L C 0.792 177.580 176.870 -0.138 0.000 1.209 12 L CA -0.283 54.471 54.840 -0.144 0.000 0.817 12 L CB 0.415 42.349 42.059 -0.209 0.000 1.106 12 L HN 0.639 nan 8.230 nan 0.000 0.479 13 R N 0.957 121.358 120.500 -0.164 0.000 2.649 13 R HA 0.251 4.591 4.340 -0.000 0.000 0.270 13 R C -2.259 173.953 176.300 -0.146 0.000 1.105 13 R CA -1.507 54.521 56.100 -0.120 0.000 1.193 13 R CB -0.068 30.183 30.300 -0.081 0.000 1.120 13 R HN 0.335 nan 8.270 nan 0.000 0.561 14 P HA 0.073 nan 4.420 nan 0.000 0.271 14 P C -0.783 176.454 177.300 -0.106 0.000 1.226 14 P CA 0.541 63.589 63.100 -0.087 0.000 0.765 14 P CB 0.429 32.101 31.700 -0.048 0.000 0.835 15 I N 3.555 124.044 120.570 -0.134 0.000 2.433 15 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 15 I C 0.478 176.565 176.117 -0.050 0.000 1.001 15 I CA -0.710 60.511 61.300 -0.132 0.000 1.119 15 I CB 1.972 39.794 38.000 -0.298 0.000 1.289 15 I HN 0.201 nan 8.210 nan 0.000 0.438 16 R N 6.575 127.078 120.500 0.004 0.000 2.686 16 R HA 0.752 5.092 4.340 -0.000 0.000 0.283 16 R C -1.831 174.477 176.300 0.013 0.000 0.978 16 R CA -0.609 55.492 56.100 0.003 0.000 0.897 16 R CB 1.956 32.255 30.300 -0.002 0.000 1.192 16 R HN 0.618 nan 8.270 nan 0.000 0.457 17 I N 2.813 123.384 120.570 0.001 0.000 2.468 17 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 17 I C -0.802 175.304 176.117 -0.018 0.000 1.039 17 I CA -0.593 60.701 61.300 -0.010 0.000 1.074 17 I CB 2.528 40.531 38.000 0.004 0.000 1.228 17 I HN 0.532 nan 8.210 nan 0.000 0.436 18 T N 5.740 120.272 114.554 -0.036 0.000 2.772 18 T HA 0.479 4.829 4.350 -0.000 0.000 0.288 18 T C 0.068 174.781 174.700 0.021 0.000 0.994 18 T CA -0.664 61.445 62.100 0.015 0.000 0.951 18 T CB 0.951 69.864 68.868 0.075 0.000 0.933 18 T HN 0.425 nan 8.240 nan 0.000 0.447 19 R N 0.949 121.438 120.500 -0.017 0.000 2.543 19 R HA 0.381 4.721 4.340 -0.000 0.000 0.268 19 R C 0.185 176.461 176.300 -0.039 0.000 1.067 19 R CA -0.712 55.309 56.100 -0.132 0.000 1.142 19 R CB 0.186 30.284 30.300 -0.338 0.000 1.110 19 R HN 0.842 nan 8.270 nan 0.000 0.549 20 H N -0.928 118.191 119.070 0.081 0.000 2.713 20 H HA -0.255 4.301 4.556 -0.000 0.000 0.311 20 H C 0.238 175.613 175.328 0.078 0.000 1.175 20 H CA 0.401 56.484 56.048 0.059 0.000 1.143 20 H CB -1.296 28.482 29.762 0.027 0.000 1.434 20 H HN 0.605 nan 8.280 nan 0.000 0.418 21 Y N 1.548 121.882 120.300 0.058 0.000 2.145 21 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 21 Y C 1.607 177.516 175.900 0.015 0.000 1.145 21 Y CA 1.637 59.754 58.100 0.028 0.000 1.148 21 Y CB 0.558 39.023 38.460 0.009 0.000 0.981 21 Y HN 0.403 nan 8.280 nan 0.000 0.507 22 T N -1.953 112.611 114.554 0.016 0.000 2.863 22 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 22 T C 0.412 175.063 174.700 -0.081 0.000 1.009 22 T CA -0.675 61.371 62.100 -0.090 0.000 0.989 22 T CB 2.021 70.885 68.868 -0.006 0.000 1.004 22 T HN 0.342 nan 8.240 nan 0.000 0.455 23 K N 0.757 121.026 120.400 -0.218 0.000 2.504 23 K HA -0.018 4.302 4.320 -0.000 0.000 0.195 23 K C 0.864 177.303 176.600 -0.268 0.000 1.036 23 K CA 0.843 56.975 56.287 -0.258 0.000 0.984 23 K CB -0.354 31.957 32.500 -0.315 0.000 0.788 23 K HN 0.805 nan 8.250 nan 0.000 0.488 24 H N 0.853 119.931 119.070 0.013 0.000 2.418 24 H HA 0.253 4.809 4.556 0.000 0.000 0.300 24 H C 0.776 176.120 175.328 0.028 0.000 1.041 24 H CA 0.209 56.265 56.048 0.014 0.000 1.364 24 H CB 0.212 29.977 29.762 0.005 0.000 1.439 24 H HN 0.302 nan 8.280 nan 0.000 0.540 25 A N 1.018 123.930 122.820 0.152 0.000 2.466 25 A HA -0.014 4.306 4.320 -0.000 0.000 0.238 25 A C 0.837 178.482 177.584 0.102 0.000 1.074 25 A CA -0.218 51.888 52.037 0.115 0.000 0.774 25 A CB 0.313 19.376 19.000 0.105 0.000 1.015 25 A HN 0.401 nan 8.150 nan 0.000 0.498 26 E N 0.185 120.441 120.200 0.093 0.000 2.338 26 E HA 0.185 4.535 4.350 -0.000 0.000 0.197 26 E C 0.777 177.437 176.600 0.100 0.000 1.007 26 E CA 1.305 57.758 56.400 0.090 0.000 0.849 26 E CB 0.129 29.876 29.700 0.079 0.000 0.774 26 E HN 0.777 nan 8.360 nan 0.000 0.506 27 G N -0.749 108.107 108.800 0.093 0.000 2.739 27 G HA2 0.467 4.427 3.960 -0.000 0.000 0.292 27 G HA3 0.467 4.427 3.960 -0.000 0.000 0.292 27 G C -1.353 173.592 174.900 0.075 0.000 1.444 27 G CA -0.482 44.665 45.100 0.078 0.000 1.144 27 G HN -0.041 nan 8.290 nan 0.000 0.550 28 S N 0.930 116.675 115.700 0.075 0.000 2.677 28 S HA 0.713 5.183 4.470 -0.000 0.000 0.283 28 S C -1.064 173.584 174.600 0.080 0.000 1.159 28 S CA -0.454 57.802 58.200 0.093 0.000 1.001 28 S CB 1.605 64.885 63.200 0.133 0.000 1.032 28 S HN 0.801 nan 8.310 nan 0.000 0.487 29 V N 4.945 124.886 119.914 0.045 0.000 2.709 29 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 29 V C -0.870 175.150 176.094 -0.125 0.000 1.062 29 V CA -0.843 61.448 62.300 -0.015 0.000 0.901 29 V CB 1.847 33.645 31.823 -0.042 0.000 1.003 29 V HN 0.827 nan 8.190 nan 0.000 0.425 30 L N 6.126 127.172 121.223 -0.295 0.000 2.262 30 L HA 0.702 5.042 4.340 -0.000 0.000 0.288 30 L C -0.523 176.185 176.870 -0.269 0.000 1.035 30 L CA 0.106 54.615 54.840 -0.551 0.000 0.820 30 L CB 1.410 42.711 42.059 -1.264 0.000 1.204 30 L HN 0.502 nan 8.230 nan 0.000 0.424 31 V N 5.941 125.747 119.914 -0.179 0.000 2.483 31 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 31 V C -0.620 175.452 176.094 -0.037 0.000 1.035 31 V CA -0.234 62.022 62.300 -0.075 0.000 0.896 31 V CB 1.723 33.507 31.823 -0.067 0.000 0.986 31 V HN 0.914 nan 8.190 nan 0.000 0.447 32 E N 6.512 126.757 120.200 0.074 0.000 2.216 32 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 32 E C -1.716 175.073 176.600 0.316 0.000 0.880 32 E CA -0.421 56.048 56.400 0.115 0.000 0.765 32 E CB 1.842 31.562 29.700 0.034 0.000 1.174 32 E HN 0.560 nan 8.360 nan 0.000 0.417 33 F N 2.538 122.460 119.950 -0.046 0.000 2.291 33 F HA 0.363 4.890 4.527 0.000 0.000 0.368 33 F C 1.179 176.960 175.800 -0.032 0.000 1.085 33 F CA -0.325 57.651 58.000 -0.040 0.000 1.165 33 F CB 0.639 39.617 39.000 -0.036 0.000 1.429 33 F HN 0.794 nan 8.300 nan 0.000 0.503 34 G N 3.300 112.152 108.800 0.087 0.000 2.591 34 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.298 34 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.298 34 G C 0.860 175.789 174.900 0.049 0.000 1.195 34 G CA 0.493 45.619 45.100 0.043 0.000 0.989 34 G HN 0.385 nan 8.290 nan 0.000 0.551 35 D N 1.287 121.712 120.400 0.042 0.000 2.349 35 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 35 D C 1.195 177.511 176.300 0.026 0.000 1.029 35 D CA 1.059 55.075 54.000 0.027 0.000 0.879 35 D CB -0.094 40.717 40.800 0.018 0.000 0.906 35 D HN 0.307 nan 8.370 nan 0.000 0.528 36 T N 1.607 116.191 114.554 0.051 0.000 2.729 36 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 36 T C 0.234 174.938 174.700 0.006 0.000 0.928 36 T CA -0.183 61.934 62.100 0.028 0.000 1.045 36 T CB 0.728 69.621 68.868 0.042 0.000 0.902 36 T HN -0.110 nan 8.240 nan 0.000 0.500 37 K N 2.865 123.247 120.400 -0.030 0.000 2.413 37 K HA 0.672 4.992 4.320 -0.000 0.000 0.257 37 K C -1.228 175.319 176.600 -0.089 0.000 0.946 37 K CA -0.838 55.413 56.287 -0.060 0.000 0.823 37 K CB 2.233 34.699 32.500 -0.057 0.000 1.109 37 K HN 0.270 nan 8.250 nan 0.000 0.427 38 V N 3.178 123.020 119.914 -0.119 0.000 2.709 38 V HA 0.373 4.493 4.120 -0.000 0.000 0.308 38 V C -0.733 175.279 176.094 -0.137 0.000 1.062 38 V CA -1.078 61.151 62.300 -0.119 0.000 0.901 38 V CB 1.920 33.679 31.823 -0.108 0.000 1.003 38 V HN 0.693 nan 8.190 nan 0.000 0.425 39 I N 4.223 124.730 120.570 -0.105 0.000 2.312 39 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 39 I C -0.283 175.811 176.117 -0.037 0.000 1.031 39 I CA 0.326 61.582 61.300 -0.073 0.000 1.293 39 I CB 0.302 38.310 38.000 0.014 0.000 1.403 39 I HN 0.721 nan 8.210 nan 0.000 0.484 40 C N 6.163 125.444 119.300 -0.032 0.000 2.271 40 C HA 0.727 5.187 4.460 -0.000 0.000 0.323 40 C C 0.385 175.388 174.990 0.023 0.000 1.245 40 C CA -0.461 58.552 59.018 -0.009 0.000 1.548 40 C CB -0.094 27.630 27.740 -0.027 0.000 2.214 40 C HN 0.839 nan 8.230 nan 0.000 0.477 41 T N 0.160 114.737 114.554 0.039 0.000 2.912 41 T HA 0.803 5.153 4.350 -0.000 0.000 0.288 41 T C -0.836 173.901 174.700 0.062 0.000 1.030 41 T CA -0.552 61.584 62.100 0.059 0.000 1.020 41 T CB 1.452 70.364 68.868 0.075 0.000 1.056 41 T HN 0.335 nan 8.240 nan 0.000 0.480 42 V N 2.237 122.192 119.914 0.069 0.000 2.444 42 V HA 0.576 4.696 4.120 -0.000 0.000 0.294 42 V C -0.229 175.925 176.094 0.100 0.000 1.022 42 V CA -0.779 61.567 62.300 0.077 0.000 0.850 42 V CB 1.853 33.708 31.823 0.054 0.000 0.992 42 V HN 1.093 nan 8.190 nan 0.000 0.426 43 S N 3.654 119.439 115.700 0.140 0.000 2.474 43 S HA 0.695 5.165 4.470 -0.000 0.000 0.321 43 S C 0.197 174.915 174.600 0.197 0.000 1.080 43 S CA -0.440 57.846 58.200 0.143 0.000 1.106 43 S CB 1.549 64.813 63.200 0.106 0.000 0.984 43 S HN 1.001 nan 8.310 nan 0.000 0.464 44 A N 3.049 125.954 122.820 0.141 0.000 2.302 44 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 44 A C 0.001 177.677 177.584 0.153 0.000 1.235 44 A CA -0.347 51.775 52.037 0.143 0.000 0.876 44 A CB 0.148 19.206 19.000 0.098 0.000 1.133 44 A HN 0.682 nan 8.150 nan 0.000 0.533 45 E N 1.757 122.086 120.200 0.215 0.000 2.199 45 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 45 E C -0.180 176.522 176.600 0.169 0.000 0.899 45 E CA -0.244 56.279 56.400 0.204 0.000 0.772 45 E CB 1.627 31.543 29.700 0.360 0.000 1.155 45 E HN 0.560 nan 8.360 nan 0.000 0.408 46 S N 2.934 118.706 115.700 0.120 0.000 2.564 46 S HA 0.648 5.118 4.470 -0.000 0.000 0.278 46 S C 0.294 174.960 174.600 0.110 0.000 1.333 46 S CA 0.822 59.082 58.200 0.100 0.000 1.048 46 S CB -0.057 63.185 63.200 0.071 0.000 0.900 46 S HN 0.961 nan 8.310 nan 0.000 0.505 47 G N 1.445 110.308 108.800 0.105 0.000 2.631 47 G HA2 0.137 4.097 3.960 -0.000 0.000 0.504 47 G HA3 0.137 4.097 3.960 -0.000 0.000 0.504 47 G C -0.677 174.304 174.900 0.134 0.000 1.306 47 G CA -0.317 44.844 45.100 0.102 0.000 0.897 47 G HN 2.049 nan 8.290 nan 0.000 0.520 48 V N -3.293 116.690 119.914 0.116 0.000 3.147 48 V HA 0.883 5.003 4.120 -0.000 0.000 0.306 48 V C -1.292 174.794 176.094 -0.014 0.000 1.209 48 V CA -0.603 61.781 62.300 0.140 0.000 1.023 48 V CB 0.906 32.883 31.823 0.257 0.000 1.059 48 V HN 0.894 nan 8.190 nan 0.000 0.435 49 P HA 0.037 nan 4.420 nan 0.000 0.211 49 P C -0.132 176.880 177.300 -0.480 0.000 1.119 49 P CA 0.789 63.653 63.100 -0.393 0.000 0.815 49 P CB -0.038 31.247 31.700 -0.691 0.000 0.550 50 R N 0.175 120.174 120.500 -0.834 0.000 3.559 50 R HA 0.382 4.722 4.340 -0.000 0.000 0.273 50 R C -1.227 174.705 176.300 -0.613 0.000 1.423 50 R CA -0.226 55.532 56.100 -0.569 0.000 1.581 50 R CB -1.341 28.700 30.300 -0.431 0.000 1.338 50 R HN 0.138 nan 8.270 nan 0.000 0.667 51 F N 0.891 120.757 119.950 -0.140 0.000 2.782 51 F HA 0.501 5.028 4.527 -0.000 0.000 0.366 51 F C 1.256 177.013 175.800 -0.071 0.000 1.171 51 F CA -1.187 56.736 58.000 -0.128 0.000 1.064 51 F CB 0.915 39.822 39.000 -0.156 0.000 1.449 51 F HN 0.002 nan 8.300 nan 0.000 0.520 52 L N -2.830 118.507 121.223 0.190 0.000 5.177 52 L HA 0.217 4.557 4.340 -0.000 0.000 0.538 52 L C -0.182 176.714 176.870 0.043 0.000 0.719 52 L CA -0.189 54.702 54.840 0.085 0.000 2.285 52 L CB -1.389 40.702 42.059 0.054 0.000 2.204 52 L HN 0.467 nan 8.230 nan 0.000 0.575 58 G N 0.251 109.080 108.800 0.047 0.000 2.509 58 G HA2 0.579 4.539 3.960 -0.000 0.000 0.269 58 G HA3 0.579 4.539 3.960 -0.000 0.000 0.269 58 G C -1.541 173.530 174.900 0.285 0.000 1.416 58 G CA -0.635 44.548 45.100 0.139 0.000 1.052 58 G HN 0.605 nan 8.290 nan 0.000 0.542 59 W N -1.141 120.168 121.300 0.015 0.000 3.213 59 W HA 0.588 5.248 4.660 0.000 0.000 0.318 59 W C -2.184 174.318 176.519 -0.028 0.000 1.248 59 W CA -0.760 56.604 57.345 0.033 0.000 1.187 59 W CB 1.778 31.366 29.460 0.214 0.000 1.403 59 W HN 0.543 nan 8.180 nan 0.000 0.556 60 L N 3.875 124.613 121.223 -0.809 0.000 2.493 60 L HA 0.655 4.995 4.340 -0.000 0.000 0.265 60 L C -1.208 175.090 176.870 -0.953 0.000 0.954 60 L CA 0.059 54.500 54.840 -0.664 0.000 0.844 60 L CB 2.374 44.183 42.059 -0.416 0.000 1.302 60 L HN 0.366 nan 8.230 nan 0.000 0.405 61 T N 3.053 117.259 114.554 -0.581 0.000 2.896 61 T HA 0.908 5.258 4.350 -0.000 0.000 0.297 61 T C -1.416 173.176 174.700 -0.180 0.000 1.108 61 T CA 0.057 61.934 62.100 -0.371 0.000 1.004 61 T CB 1.745 70.487 68.868 -0.210 0.000 1.159 61 T HN 0.915 nan 8.240 nan 0.000 0.499 62 A N 2.598 125.370 122.820 -0.080 0.000 2.498 62 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 62 A C -0.970 176.646 177.584 0.052 0.000 1.075 62 A CA -0.697 51.336 52.037 -0.006 0.000 0.714 62 A CB 1.521 20.506 19.000 -0.025 0.000 1.299 62 A HN 0.814 nan 8.150 nan 0.000 0.407 63 E N -0.390 119.861 120.200 0.086 0.000 2.336 63 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 63 E C -2.013 174.679 176.600 0.154 0.000 0.906 63 E CA -0.538 55.930 56.400 0.112 0.000 0.781 63 E CB 2.659 32.420 29.700 0.102 0.000 1.261 63 E HN 0.607 nan 8.360 nan 0.000 0.436 64 Y N -0.078 120.226 120.300 0.006 0.000 2.477 64 Y HA 0.650 5.200 4.550 -0.000 0.000 0.347 64 Y C -0.656 175.243 175.900 -0.001 0.000 0.981 64 Y CA -0.379 57.718 58.100 -0.005 0.000 1.033 64 Y CB 2.109 40.561 38.460 -0.013 0.000 1.245 64 Y HN 0.589 nan 8.280 nan 0.000 0.455 65 G N 4.697 113.165 108.800 -0.553 0.000 2.690 65 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 65 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 65 G C -1.994 172.551 174.900 -0.591 0.000 1.403 65 G CA -1.183 43.674 45.100 -0.404 0.000 0.864 65 G HN 0.587 nan 8.290 nan 0.000 0.480 66 M N 1.208 120.614 119.600 -0.323 0.000 2.386 66 M HA 0.387 4.867 4.480 -0.000 0.000 0.293 66 M C -0.447 175.776 176.300 -0.128 0.000 1.120 66 M CA -0.610 54.546 55.300 -0.240 0.000 0.909 66 M CB 2.561 35.073 32.600 -0.146 0.000 1.661 66 M HN 0.198 nan 8.290 nan 0.000 0.452 67 L N 3.177 124.337 121.223 -0.104 0.000 2.456 67 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 67 L C -1.508 175.330 176.870 -0.053 0.000 1.189 67 L CA -1.432 53.368 54.840 -0.066 0.000 0.846 67 L CB 0.275 42.303 42.059 -0.053 0.000 1.111 67 L HN 0.412 nan 8.230 nan 0.000 0.475 68 P HA -0.166 nan 4.420 nan 0.000 0.217 68 P C 0.762 178.041 177.300 -0.035 0.000 1.148 68 P CA 1.239 64.320 63.100 -0.031 0.000 0.828 68 P CB 0.140 31.826 31.700 -0.023 0.000 0.783 69 R N -0.794 119.684 120.500 -0.036 0.000 2.791 69 R HA 0.171 4.511 4.340 -0.000 0.000 0.357 69 R C 0.994 177.265 176.300 -0.048 0.000 1.173 69 R CA 0.104 56.179 56.100 -0.040 0.000 1.060 69 R CB -1.255 29.026 30.300 -0.032 0.000 1.406 69 R HN 0.052 nan 8.270 nan 0.000 0.580 70 S N -2.811 112.856 115.700 -0.055 0.000 2.501 70 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 70 S C 0.830 175.383 174.600 -0.078 0.000 0.997 70 S CA 0.303 58.466 58.200 -0.061 0.000 0.919 70 S CB -0.073 63.087 63.200 -0.066 0.000 0.778 70 S HN 0.302 nan 8.310 nan 0.000 0.523 71 T N -2.083 112.418 114.554 -0.088 0.000 2.925 71 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 71 T C 1.474 176.084 174.700 -0.150 0.000 1.021 71 T CA -0.267 61.750 62.100 -0.139 0.000 1.042 71 T CB 1.292 70.091 68.868 -0.116 0.000 1.037 71 T HN 0.076 nan 8.240 nan 0.000 0.481 72 G N 0.668 109.327 108.800 -0.236 0.000 2.513 72 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 72 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 72 G C 0.300 175.138 174.900 -0.103 0.000 1.160 72 G CA 0.774 45.766 45.100 -0.180 0.000 0.767 72 G HN 0.693 nan 8.290 nan 0.000 0.571 73 E N -0.718 119.425 120.200 -0.095 0.000 2.166 73 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 73 E C 0.137 176.711 176.600 -0.043 0.000 0.941 73 E CA -0.791 55.580 56.400 -0.047 0.000 0.784 73 E CB 1.262 30.948 29.700 -0.023 0.000 1.115 73 E HN 0.261 nan 8.360 nan 0.000 0.399 74 R N 2.524 123.006 120.500 -0.030 0.000 2.504 74 R HA -0.034 4.306 4.340 -0.000 0.000 0.291 74 R C -0.483 175.806 176.300 -0.018 0.000 0.974 74 R CA 0.132 56.217 56.100 -0.025 0.000 1.077 74 R CB -0.074 30.215 30.300 -0.018 0.000 0.926 74 R HN 0.591 nan 8.270 nan 0.000 0.407 75 N N 2.258 120.947 118.700 -0.018 0.000 2.430 75 N HA 0.048 4.788 4.740 -0.000 0.000 0.292 75 N C -1.131 174.376 175.510 -0.005 0.000 1.051 75 N CA -0.882 52.164 53.050 -0.006 0.000 0.917 75 N CB 1.475 39.961 38.487 -0.002 0.000 1.164 75 N HN 0.595 nan 8.380 nan 0.000 0.484 76 Q N 1.718 121.520 119.800 0.002 0.000 2.263 76 Q HA -0.089 4.251 4.340 -0.000 0.000 0.289 76 Q C -0.156 175.845 176.000 0.001 0.000 1.061 76 Q CA -0.163 55.641 55.803 0.002 0.000 0.927 76 Q CB 0.622 29.364 28.738 0.006 0.000 1.154 76 Q HN 0.611 nan 8.270 nan 0.000 0.378 77 R N 3.920 124.418 120.500 -0.003 0.000 2.421 77 R HA -0.053 4.287 4.340 -0.000 0.000 0.305 77 R C 0.426 176.727 176.300 0.001 0.000 1.039 77 R CA 0.285 56.381 56.100 -0.006 0.000 1.003 77 R CB 0.471 30.766 30.300 -0.009 0.000 0.959 77 R HN 0.784 nan 8.270 nan 0.000 0.427 78 E N 3.355 123.557 120.200 0.004 0.000 2.150 78 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 78 E C 1.714 178.319 176.600 0.009 0.000 0.985 78 E CA 1.277 57.684 56.400 0.011 0.000 0.814 78 E CB -0.014 29.698 29.700 0.020 0.000 0.752 78 E HN 0.786 nan 8.360 nan 0.000 0.466 79 A N 1.733 124.555 122.820 0.003 0.000 1.908 79 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 79 A C 2.366 179.952 177.584 0.002 0.000 1.181 79 A CA 2.021 54.060 52.037 0.002 0.000 0.627 79 A CB -0.475 18.523 19.000 -0.003 0.000 0.818 79 A HN 0.330 nan 8.150 nan 0.000 0.445 80 S N -0.087 115.614 115.700 0.001 0.000 2.501 80 S HA -0.051 4.419 4.470 -0.000 0.000 0.220 80 S C 1.710 176.312 174.600 0.004 0.000 0.997 80 S CA 0.725 58.926 58.200 0.001 0.000 0.919 80 S CB -0.203 62.997 63.200 -0.000 0.000 0.778 80 S HN 0.742 nan 8.310 nan 0.000 0.523 81 R N 1.753 122.256 120.500 0.006 0.000 2.275 81 R HA 0.377 4.717 4.340 -0.000 0.000 0.199 81 R C 1.347 177.653 176.300 0.009 0.000 0.989 81 R CA 0.839 56.944 56.100 0.008 0.000 1.016 81 R CB -1.187 29.119 30.300 0.011 0.000 0.918 81 R HN 0.390 nan 8.270 nan 0.000 0.473 82 G N 0.754 109.560 108.800 0.009 0.000 2.295 82 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.287 82 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.287 82 G C -0.425 174.483 174.900 0.014 0.000 1.055 82 G CA 0.762 45.868 45.100 0.010 0.000 0.922 82 G HN 0.637 nan 8.290 nan 0.000 0.503 83 K N -0.926 119.484 120.400 0.017 0.000 2.740 83 K HA 0.233 4.553 4.320 -0.000 0.000 0.279 83 K C -0.978 175.637 176.600 0.026 0.000 1.038 83 K CA -0.674 55.625 56.287 0.021 0.000 0.887 83 K CB 0.646 33.158 32.500 0.019 0.000 1.411 83 K HN 0.201 nan 8.250 nan 0.000 0.381 84 Q N 1.655 121.474 119.800 0.032 0.000 2.290 84 Q HA 0.327 4.667 4.340 -0.000 0.000 0.259 84 Q C 0.397 176.422 176.000 0.040 0.000 0.941 84 Q CA -0.738 55.090 55.803 0.042 0.000 0.912 84 Q CB 1.777 30.546 28.738 0.052 0.000 1.244 84 Q HN 0.750 nan 8.270 nan 0.000 0.441 85 G N 1.177 110.003 108.800 0.043 0.000 2.716 85 G HA2 0.157 4.117 3.960 -0.000 0.000 0.251 85 G HA3 0.157 4.117 3.960 -0.000 0.000 0.251 85 G C 0.957 175.877 174.900 0.033 0.000 1.224 85 G CA 0.002 45.125 45.100 0.037 0.000 0.891 85 G HN 0.743 nan 8.290 nan 0.000 0.561 86 G N -0.600 108.214 108.800 0.024 0.000 2.418 86 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 86 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 86 G C 1.747 176.650 174.900 0.005 0.000 1.158 86 G CA 1.080 46.190 45.100 0.015 0.000 0.771 86 G HN 0.637 nan 8.290 nan 0.000 0.545 87 R N -0.001 120.503 120.500 0.008 0.000 2.094 87 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 87 R C 2.516 178.792 176.300 -0.041 0.000 1.137 87 R CA 2.142 58.232 56.100 -0.015 0.000 0.943 87 R CB -0.951 29.355 30.300 0.010 0.000 0.850 87 R HN 0.310 nan 8.270 nan 0.000 0.433 88 T N 2.003 116.574 114.554 0.029 0.000 2.652 88 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 88 T C 1.909 176.622 174.700 0.023 0.000 1.039 88 T CA 1.750 63.899 62.100 0.083 0.000 1.153 88 T CB -0.213 68.750 68.868 0.159 0.000 0.863 88 T HN 0.205 nan 8.240 nan 0.000 0.428 89 L N 0.574 121.811 121.223 0.023 0.000 2.046 89 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 89 L C 2.816 179.675 176.870 -0.018 0.000 1.077 89 L CA 1.496 56.346 54.840 0.016 0.000 0.747 89 L CB -0.567 41.505 42.059 0.022 0.000 0.896 89 L HN 0.379 nan 8.230 nan 0.000 0.432 90 E N 0.892 121.069 120.200 -0.037 0.000 2.033 90 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 90 E C 2.303 178.842 176.600 -0.101 0.000 1.011 90 E CA 1.706 58.072 56.400 -0.056 0.000 0.815 90 E CB -0.100 29.566 29.700 -0.058 0.000 0.755 90 E HN 0.443 nan 8.360 nan 0.000 0.451 91 I N 0.801 121.259 120.570 -0.187 0.000 2.208 91 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 91 I C 2.788 178.785 176.117 -0.200 0.000 1.097 91 I CA 1.248 62.365 61.300 -0.303 0.000 1.363 91 I CB -0.330 37.236 38.000 -0.724 0.000 1.051 91 I HN 0.244 nan 8.210 nan 0.000 0.413 92 Q N 0.441 120.173 119.800 -0.114 0.000 2.030 92 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 92 Q C 2.436 178.422 176.000 -0.023 0.000 0.986 92 Q CA 1.799 57.593 55.803 -0.014 0.000 0.843 92 Q CB -0.140 28.624 28.738 0.042 0.000 0.904 92 Q HN 0.454 nan 8.270 nan 0.000 0.420 93 R N 0.161 120.647 120.500 -0.022 0.000 2.091 93 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 93 R C 2.336 178.618 176.300 -0.030 0.000 1.136 93 R CA 1.216 57.308 56.100 -0.013 0.000 0.959 93 R CB -0.510 29.790 30.300 0.000 0.000 0.856 93 R HN 0.180 nan 8.270 nan 0.000 0.437 94 L N 1.017 122.212 121.223 -0.047 0.000 1.990 94 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 94 L C 1.925 178.765 176.870 -0.051 0.000 1.072 94 L CA 1.790 56.600 54.840 -0.050 0.000 0.755 94 L CB -0.411 41.605 42.059 -0.070 0.000 0.889 94 L HN 0.113 nan 8.230 nan 0.000 0.432 95 I N 0.097 120.631 120.570 -0.060 0.000 2.118 95 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 95 I C 2.645 178.724 176.117 -0.062 0.000 1.070 95 I CA 1.626 62.895 61.300 -0.052 0.000 1.327 95 I CB -2.411 35.570 38.000 -0.031 0.000 1.034 95 I HN 0.439 nan 8.210 nan 0.000 0.405 96 G N 0.796 109.553 108.800 -0.072 0.000 2.446 96 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 96 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 96 G C 1.907 176.728 174.900 -0.132 0.000 1.168 96 G CA 0.509 45.534 45.100 -0.125 0.000 0.771 96 G HN 0.327 nan 8.290 nan 0.000 0.551 97 R N 0.342 120.795 120.500 -0.079 0.000 2.073 97 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 97 R C 3.052 179.324 176.300 -0.048 0.000 1.134 97 R CA 1.509 57.576 56.100 -0.055 0.000 0.952 97 R CB -0.529 29.761 30.300 -0.017 0.000 0.850 97 R HN 0.329 nan 8.270 nan 0.000 0.433 98 S N 1.218 116.896 115.700 -0.037 0.000 2.359 98 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 98 S C 1.861 176.444 174.600 -0.029 0.000 1.035 98 S CA 1.183 59.372 58.200 -0.019 0.000 1.018 98 S CB -0.190 63.001 63.200 -0.015 0.000 0.876 98 S HN 0.098 nan 8.310 nan 0.000 0.448 99 L N 1.062 122.252 121.223 -0.056 0.000 2.313 99 L HA 0.134 4.474 4.340 -0.000 0.000 0.214 99 L C 2.370 179.187 176.870 -0.089 0.000 1.119 99 L CA 1.210 56.013 54.840 -0.063 0.000 0.809 99 L CB -0.390 41.625 42.059 -0.073 0.000 0.933 99 L HN 0.138 nan 8.230 nan 0.000 0.449 100 R N -1.023 119.402 120.500 -0.125 0.000 2.115 100 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 100 R C 2.174 178.432 176.300 -0.071 0.000 1.100 100 R CA 1.034 57.046 56.100 -0.146 0.000 0.980 100 R CB -0.324 29.849 30.300 -0.212 0.000 0.875 100 R HN 0.341 nan 8.270 nan 0.000 0.445 101 A N 0.701 123.495 122.820 -0.043 0.000 2.121 101 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 101 A C 2.039 179.618 177.584 -0.009 0.000 1.154 101 A CA 1.462 53.490 52.037 -0.014 0.000 0.679 101 A CB -0.206 18.797 19.000 0.004 0.000 0.795 101 A HN 0.363 nan 8.150 nan 0.000 0.458 102 A N -1.072 121.740 122.820 -0.014 0.000 2.218 102 A HA 0.516 4.836 4.320 -0.000 0.000 0.209 102 A C 0.665 178.241 177.584 -0.013 0.000 1.168 102 A CA 0.092 52.127 52.037 -0.004 0.000 0.804 102 A CB -0.152 18.851 19.000 0.006 0.000 0.834 102 A HN 0.401 nan 8.150 nan 0.000 0.482 103 L N -0.725 120.484 121.223 -0.023 0.000 2.341 103 L HA 0.397 4.737 4.340 -0.000 0.000 0.267 103 L C -0.895 175.965 176.870 -0.016 0.000 1.009 103 L CA -0.945 53.882 54.840 -0.021 0.000 0.819 103 L CB 1.790 43.829 42.059 -0.033 0.000 1.323 103 L HN 0.008 nan 8.230 nan 0.000 0.425 104 D N 2.167 122.561 120.400 -0.010 0.000 2.499 104 D HA 0.221 4.861 4.640 -0.000 0.000 0.225 104 D C 1.043 177.340 176.300 -0.004 0.000 1.124 104 D CA -0.219 53.777 54.000 -0.007 0.000 0.938 104 D CB 0.895 41.691 40.800 -0.006 0.000 1.014 104 D HN 0.442 nan 8.370 nan 0.000 0.517 105 L N 2.167 123.388 121.223 -0.003 0.000 2.137 105 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 105 L C 2.475 179.347 176.870 0.003 0.000 1.085 105 L CA 1.423 56.267 54.840 0.007 0.000 0.760 105 L CB -0.643 41.430 42.059 0.023 0.000 0.893 105 L HN 0.371 nan 8.230 nan 0.000 0.434 106 S N 0.033 115.728 115.700 -0.008 0.000 2.382 106 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 106 S C 1.822 176.423 174.600 0.003 0.000 1.027 106 S CA 1.041 59.236 58.200 -0.008 0.000 0.991 106 S CB -0.296 62.897 63.200 -0.012 0.000 0.823 106 S HN 0.452 nan 8.310 nan 0.000 0.469 107 K N 0.410 120.813 120.400 0.005 0.000 2.486 107 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 107 K C 1.709 178.319 176.600 0.016 0.000 1.033 107 K CA 0.309 56.601 56.287 0.009 0.000 1.004 107 K CB -0.246 32.258 32.500 0.006 0.000 0.798 107 K HN 0.268 nan 8.250 nan 0.000 0.495 108 L N 0.420 121.655 121.223 0.020 0.000 2.201 108 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 108 L C 0.796 177.691 176.870 0.040 0.000 1.105 108 L CA 1.692 56.550 54.840 0.030 0.000 0.775 108 L CB -0.430 41.651 42.059 0.035 0.000 0.913 108 L HN 0.336 nan 8.230 nan 0.000 0.440 109 G N -0.263 108.561 108.800 0.039 0.000 2.610 109 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.304 109 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.304 109 G C -0.087 174.851 174.900 0.063 0.000 1.309 109 G CA -0.075 45.052 45.100 0.045 0.000 0.906 109 G HN 0.547 nan 8.290 nan 0.000 0.521 110 E N 0.172 120.413 120.200 0.068 0.000 2.354 110 E HA 0.336 4.686 4.350 -0.000 0.000 0.260 110 E C 0.213 176.877 176.600 0.107 0.000 1.405 110 E CA -0.291 56.163 56.400 0.090 0.000 1.728 110 E CB -0.369 29.377 29.700 0.076 0.000 1.471 110 E HN 0.429 nan 8.360 nan 0.000 0.441 111 N N 0.193 118.960 118.700 0.111 0.000 2.404 111 N HA 0.361 5.101 4.740 -0.000 0.000 0.297 111 N C -1.103 174.497 175.510 0.150 0.000 1.163 111 N CA -0.597 52.525 53.050 0.121 0.000 0.864 111 N CB 1.933 40.477 38.487 0.096 0.000 1.247 111 N HN -0.035 nan 8.380 nan 0.000 0.510 112 T N 0.895 115.544 114.554 0.158 0.000 2.824 112 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 112 T C -0.603 174.132 174.700 0.059 0.000 0.993 112 T CA -0.565 61.608 62.100 0.122 0.000 0.967 112 T CB 0.494 69.438 68.868 0.127 0.000 0.960 112 T HN 0.141 nan 8.240 nan 0.000 0.441 113 L N 3.463 124.648 121.223 -0.065 0.000 2.296 113 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 113 L C -1.087 175.683 176.870 -0.167 0.000 1.023 113 L CA -0.988 53.834 54.840 -0.031 0.000 0.812 113 L CB 0.845 42.881 42.059 -0.038 0.000 1.223 113 L HN 0.645 nan 8.230 nan 0.000 0.421 114 Y N 3.776 124.084 120.300 0.014 0.000 2.342 114 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 114 Y C 0.170 176.071 175.900 0.002 0.000 0.965 114 Y CA -0.781 57.325 58.100 0.010 0.000 1.159 114 Y CB 1.222 39.700 38.460 0.030 0.000 1.157 114 Y HN 0.292 nan 8.280 nan 0.000 0.486 115 I N 4.467 125.087 120.570 0.084 0.000 2.315 115 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 115 I C -0.355 175.807 176.117 0.075 0.000 1.006 115 I CA -0.667 60.666 61.300 0.055 0.000 1.265 115 I CB 1.020 39.019 38.000 -0.001 0.000 1.387 115 I HN 0.569 nan 8.210 nan 0.000 0.475 116 D N 6.323 126.764 120.400 0.069 0.000 2.481 116 D HA 0.281 4.921 4.640 -0.000 0.000 0.246 116 D C -1.031 175.288 176.300 0.030 0.000 1.109 116 D CA -0.067 53.966 54.000 0.056 0.000 0.845 116 D CB 2.154 42.986 40.800 0.053 0.000 1.160 116 D HN 0.413 nan 8.370 nan 0.000 0.534 117 C N 2.506 121.824 119.300 0.029 0.000 2.271 117 C HA 0.376 4.836 4.460 -0.000 0.000 0.323 117 C C -0.130 174.793 174.990 -0.112 0.000 1.245 117 C CA -0.886 58.134 59.018 0.004 0.000 1.548 117 C CB -0.164 27.631 27.740 0.090 0.000 2.214 117 C HN 0.482 nan 8.230 nan 0.000 0.477 118 D N 1.703 122.025 120.400 -0.130 0.000 2.408 118 D HA 0.390 5.030 4.640 -0.000 0.000 0.243 118 D C -0.523 175.663 176.300 -0.190 0.000 1.075 118 D CA -0.292 53.583 54.000 -0.208 0.000 0.832 118 D CB 1.534 42.260 40.800 -0.123 0.000 1.162 118 D HN 0.264 nan 8.370 nan 0.000 0.515 119 V N 3.968 123.718 119.914 -0.273 0.000 2.439 119 V HA 0.109 4.229 4.120 -0.000 0.000 0.271 119 V C 1.197 177.219 176.094 -0.120 0.000 1.040 119 V CA 0.080 62.275 62.300 -0.175 0.000 1.002 119 V CB 0.716 32.435 31.823 -0.174 0.000 1.000 119 V HN 0.672 nan 8.190 nan 0.000 0.477 120 I N 2.906 123.428 120.570 -0.081 0.000 3.462 120 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 120 I C 0.937 177.026 176.117 -0.047 0.000 1.236 120 I CA 0.667 61.935 61.300 -0.053 0.000 1.418 120 I CB 0.365 38.348 38.000 -0.028 0.000 1.102 120 I HN 0.653 nan 8.210 nan 0.000 0.441 121 Q N 1.254 121.024 119.800 -0.050 0.000 2.280 121 Q HA 0.591 4.931 4.340 -0.000 0.000 0.259 121 Q C -1.625 174.351 176.000 -0.039 0.000 0.964 121 Q CA -0.452 55.325 55.803 -0.043 0.000 0.844 121 Q CB 2.243 30.963 28.738 -0.030 0.000 1.334 121 Q HN 0.191 nan 8.270 nan 0.000 0.423 122 A N 2.769 125.561 122.820 -0.046 0.000 2.324 122 A HA 0.634 4.954 4.320 -0.000 0.000 0.330 122 A C -0.581 176.983 177.584 -0.033 0.000 1.165 122 A CA -0.252 51.767 52.037 -0.029 0.000 0.813 122 A CB 1.152 20.136 19.000 -0.028 0.000 1.197 122 A HN 0.766 nan 8.150 nan 0.000 0.484 123 D N 0.523 120.938 120.400 0.025 0.000 3.484 123 D HA 0.412 5.052 4.640 -0.000 0.000 0.315 123 D C 0.014 176.391 176.300 0.129 0.000 1.516 123 D CA 1.197 55.241 54.000 0.074 0.000 0.755 123 D CB -0.139 40.691 40.800 0.050 0.000 1.306 123 D HN 1.640 nan 8.370 nan 0.000 0.615 124 G N -0.539 108.348 108.800 0.145 0.000 2.777 124 G HA2 0.408 4.368 3.960 -0.000 0.000 0.686 124 G HA3 0.408 4.368 3.960 -0.000 0.000 0.686 124 G C 0.805 175.749 174.900 0.073 0.000 1.177 124 G CA 0.076 45.246 45.100 0.117 0.000 0.775 124 G HN 1.245 nan 8.290 nan 0.000 0.613 125 G N 0.462 109.289 108.800 0.045 0.000 2.221 125 G HA2 0.020 3.980 3.960 -0.000 0.000 0.265 125 G HA3 0.020 3.980 3.960 -0.000 0.000 0.265 125 G C 1.643 176.496 174.900 -0.077 0.000 1.041 125 G CA 1.689 46.794 45.100 0.008 0.000 0.807 125 G HN 2.639 nan 8.290 nan 0.000 0.502 126 T N -1.343 113.191 114.554 -0.032 0.000 2.788 126 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 126 T C 2.361 177.023 174.700 -0.064 0.000 1.044 126 T CA 1.680 63.765 62.100 -0.025 0.000 1.139 126 T CB -0.247 68.702 68.868 0.134 0.000 0.867 126 T HN 0.885 nan 8.240 nan 0.000 0.454 127 R N 1.747 122.187 120.500 -0.101 0.000 2.075 127 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 127 R C 2.534 178.741 176.300 -0.155 0.000 1.126 127 R CA 1.925 57.934 56.100 -0.152 0.000 0.963 127 R CB -1.543 28.644 30.300 -0.189 0.000 0.858 127 R HN 0.579 nan 8.270 nan 0.000 0.435 128 T N -1.279 113.175 114.554 -0.167 0.000 2.857 128 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 128 T C 2.252 176.698 174.700 -0.424 0.000 1.048 128 T CA 0.806 62.803 62.100 -0.173 0.000 1.139 128 T CB -0.184 68.661 68.868 -0.039 0.000 0.874 128 T HN 0.369 nan 8.240 nan 0.000 0.455 129 A N 1.643 123.995 122.820 -0.780 0.000 1.898 129 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 129 A C 2.702 179.973 177.584 -0.521 0.000 1.181 129 A CA 1.715 52.981 52.037 -1.286 0.000 0.620 129 A CB -1.102 17.187 19.000 -1.185 0.000 0.819 129 A HN 0.496 nan 8.150 nan 0.000 0.442 130 S N 0.039 115.565 115.700 -0.290 0.000 2.359 130 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 130 S C 1.832 176.366 174.600 -0.110 0.000 1.039 130 S CA 1.716 59.838 58.200 -0.130 0.000 1.042 130 S CB -0.563 62.627 63.200 -0.017 0.000 0.915 130 S HN 0.543 nan 8.310 nan 0.000 0.439 131 I N 1.229 121.732 120.570 -0.111 0.000 2.127 131 I HA -0.234 3.936 4.170 -0.000 0.000 0.241 131 I C 2.559 178.641 176.117 -0.058 0.000 1.075 131 I CA 1.400 62.659 61.300 -0.070 0.000 1.334 131 I CB -0.960 37.005 38.000 -0.058 0.000 1.040 131 I HN 0.285 nan 8.210 nan 0.000 0.405 132 T N 0.314 114.822 114.554 -0.076 0.000 2.746 132 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 132 T C 1.860 176.552 174.700 -0.013 0.000 1.039 132 T CA 1.534 63.621 62.100 -0.021 0.000 1.142 132 T CB -0.697 68.224 68.868 0.089 0.000 0.866 132 T HN 0.613 nan 8.240 nan 0.000 0.444 133 G N 0.846 109.614 108.800 -0.053 0.000 2.396 133 G HA2 0.090 4.050 3.960 -0.000 0.000 0.214 133 G HA3 0.090 4.050 3.960 -0.000 0.000 0.214 133 G C 1.841 176.721 174.900 -0.032 0.000 1.166 133 G CA 0.689 45.765 45.100 -0.040 0.000 0.793 133 G HN 0.557 nan 8.290 nan 0.000 0.533 134 A N 0.415 123.213 122.820 -0.036 0.000 1.978 134 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 134 A C 2.477 180.055 177.584 -0.012 0.000 1.170 134 A CA 2.383 54.408 52.037 -0.021 0.000 0.636 134 A CB -0.876 18.112 19.000 -0.020 0.000 0.810 134 A HN 0.284 nan 8.150 nan 0.000 0.448 135 T N -0.420 114.130 114.554 -0.007 0.000 2.746 135 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 135 T C 1.854 176.560 174.700 0.009 0.000 1.039 135 T CA 1.600 63.704 62.100 0.008 0.000 1.142 135 T CB -0.341 68.544 68.868 0.028 0.000 0.866 135 T HN 0.190 nan 8.240 nan 0.000 0.444 136 V N 1.578 121.494 119.914 0.003 0.000 2.358 136 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 136 V C 2.850 178.934 176.094 -0.017 0.000 1.047 136 V CA 1.559 63.856 62.300 -0.005 0.000 1.035 136 V CB -1.132 30.683 31.823 -0.013 0.000 0.658 136 V HN 0.510 nan 8.190 nan 0.000 0.452 137 A N -0.046 122.765 122.820 -0.015 0.000 1.933 137 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 137 A C 2.153 179.740 177.584 0.006 0.000 1.175 137 A CA 1.973 54.005 52.037 -0.008 0.000 0.628 137 A CB -0.547 18.455 19.000 0.004 0.000 0.814 137 A HN 0.448 nan 8.150 nan 0.000 0.444 138 L N 0.123 121.349 121.223 0.005 0.000 2.012 138 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 138 L C 2.119 178.997 176.870 0.012 0.000 1.073 138 L CA 1.748 56.593 54.840 0.008 0.000 0.748 138 L CB -0.500 41.558 42.059 -0.001 0.000 0.891 138 L HN 0.352 nan 8.230 nan 0.000 0.431 139 I N -0.162 120.414 120.570 0.010 0.000 2.127 139 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 139 I C 2.282 178.410 176.117 0.019 0.000 1.075 139 I CA 1.409 62.717 61.300 0.013 0.000 1.334 139 I CB -1.690 36.316 38.000 0.011 0.000 1.040 139 I HN 0.300 nan 8.210 nan 0.000 0.405 140 D N 1.102 121.509 120.400 0.012 0.000 2.133 140 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 140 D C 2.265 178.599 176.300 0.056 0.000 0.997 140 D CA 1.723 55.742 54.000 0.031 0.000 0.840 140 D CB -0.048 40.750 40.800 -0.004 0.000 0.947 140 D HN 0.347 nan 8.370 nan 0.000 0.452 141 A N 0.773 123.621 122.820 0.047 0.000 1.877 141 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 141 A C 2.451 180.064 177.584 0.048 0.000 1.186 141 A CA 0.975 53.044 52.037 0.054 0.000 0.620 141 A CB -0.835 18.194 19.000 0.050 0.000 0.822 141 A HN 0.228 nan 8.150 nan 0.000 0.443 142 L N -0.743 120.502 121.223 0.037 0.000 2.127 142 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 142 L C 3.050 179.941 176.870 0.035 0.000 1.089 142 L CA 1.029 55.889 54.840 0.032 0.000 0.757 142 L CB -0.622 41.451 42.059 0.023 0.000 0.899 142 L HN 0.452 nan 8.230 nan 0.000 0.434 143 A N -0.237 122.607 122.820 0.039 0.000 1.902 143 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 143 A C 2.371 179.981 177.584 0.044 0.000 1.181 143 A CA 1.648 53.709 52.037 0.041 0.000 0.623 143 A CB -0.763 18.267 19.000 0.050 0.000 0.818 143 A HN 0.171 nan 8.150 nan 0.000 0.443 144 V N 0.237 120.183 119.914 0.052 0.000 2.255 144 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 144 V C 2.572 178.692 176.094 0.042 0.000 1.051 144 V CA 2.078 64.408 62.300 0.050 0.000 1.018 144 V CB -0.758 31.100 31.823 0.059 0.000 0.641 144 V HN 0.582 nan 8.190 nan 0.000 0.445 145 L N -0.390 120.859 121.223 0.044 0.000 2.131 145 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 145 L C 2.575 179.465 176.870 0.034 0.000 1.092 145 L CA 1.744 56.609 54.840 0.041 0.000 0.759 145 L CB -0.603 41.482 42.059 0.043 0.000 0.903 145 L HN 0.354 nan 8.230 nan 0.000 0.435 146 K N 0.933 121.351 120.400 0.032 0.000 2.002 146 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 146 K C 2.244 178.859 176.600 0.025 0.000 1.048 146 K CA 1.632 57.935 56.287 0.026 0.000 0.930 146 K CB -0.055 32.460 32.500 0.025 0.000 0.714 146 K HN 0.064 nan 8.250 nan 0.000 0.438 147 K N 0.669 121.085 120.400 0.026 0.000 2.152 147 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 147 K C 1.733 178.346 176.600 0.022 0.000 1.048 147 K CA 1.397 57.698 56.287 0.023 0.000 0.933 147 K CB 0.048 32.562 32.500 0.023 0.000 0.721 147 K HN 0.138 nan 8.250 nan 0.000 0.447 148 R N -0.631 119.884 120.500 0.026 0.000 2.313 148 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 148 R C 0.678 176.992 176.300 0.024 0.000 0.958 148 R CA 0.502 56.617 56.100 0.025 0.000 1.047 148 R CB 0.177 30.495 30.300 0.030 0.000 0.955 148 R HN 0.405 nan 8.270 nan 0.000 0.481 149 G N 0.896 109.710 108.800 0.023 0.000 2.338 149 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.296 149 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.296 149 G C 0.492 175.407 174.900 0.025 0.000 1.040 149 G CA 0.364 45.477 45.100 0.022 0.000 1.004 149 G HN 0.466 nan 8.290 nan 0.000 0.509 150 A N -0.957 121.880 122.820 0.029 0.000 2.390 150 A HA 0.702 5.022 4.320 -0.000 0.000 0.232 150 A C 1.201 178.805 177.584 0.034 0.000 1.233 150 A CA 0.279 52.337 52.037 0.034 0.000 0.907 150 A CB 0.381 19.405 19.000 0.040 0.000 0.967 150 A HN 0.522 nan 8.150 nan 0.000 0.512 151 L N -1.023 120.217 121.223 0.029 0.000 2.448 151 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 151 L C 0.193 177.077 176.870 0.023 0.000 1.104 151 L CA -0.685 54.172 54.840 0.027 0.000 0.800 151 L CB 0.957 43.030 42.059 0.024 0.000 1.241 151 L HN -0.086 nan 8.230 nan 0.000 0.472 152 K N 0.631 121.043 120.400 0.020 0.000 3.206 152 K HA 0.505 4.825 4.320 -0.000 0.000 0.180 152 K C -0.384 176.223 176.600 0.012 0.000 1.088 152 K CA 0.259 56.555 56.287 0.016 0.000 0.872 152 K CB 0.826 33.336 32.500 0.016 0.000 0.976 152 K HN 0.778 nan 8.250 nan 0.000 0.564 153 G N 0.667 109.474 108.800 0.012 0.000 2.466 153 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.316 153 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.316 153 G C -1.225 173.681 174.900 0.009 0.000 1.270 153 G CA -1.128 43.977 45.100 0.009 0.000 0.982 153 G HN 0.357 nan 8.290 nan 0.000 0.506 154 N N 2.399 121.103 118.700 0.006 0.000 2.589 154 N HA 0.395 5.135 4.740 -0.000 0.000 0.232 154 N C -1.577 173.935 175.510 0.004 0.000 1.015 154 N CA -1.355 51.699 53.050 0.006 0.000 0.931 154 N CB 1.874 40.364 38.487 0.004 0.000 1.150 154 N HN 0.393 nan 8.380 nan 0.000 0.512 155 P HA -0.112 nan 4.420 nan 0.000 0.239 155 P C 0.239 177.537 177.300 -0.002 0.000 1.184 155 P CA 0.497 63.598 63.100 0.002 0.000 0.760 155 P CB 0.535 32.239 31.700 0.005 0.000 0.884 156 L N 0.859 122.082 121.223 -0.001 0.000 2.433 156 L HA 0.096 4.436 4.340 -0.000 0.000 0.284 156 L C 1.406 178.272 176.870 -0.008 0.000 1.120 156 L CA -0.167 54.671 54.840 -0.003 0.000 0.879 156 L CB 0.342 42.401 42.059 0.001 0.000 1.232 156 L HN -0.141 nan 8.230 nan 0.000 0.454 157 K N 3.460 123.854 120.400 -0.010 0.000 2.076 157 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 157 K C -0.074 176.513 176.600 -0.022 0.000 1.051 157 K CA 0.981 57.258 56.287 -0.015 0.000 0.949 157 K CB 0.193 32.684 32.500 -0.014 0.000 0.726 157 K HN 0.718 nan 8.250 nan 0.000 0.443 158 Q N -0.853 118.936 119.800 -0.018 0.000 2.666 158 Q HA 0.199 4.539 4.340 -0.000 0.000 0.276 158 Q C -1.084 174.915 176.000 -0.001 0.000 0.952 158 Q CA -0.833 54.952 55.803 -0.030 0.000 0.850 158 Q CB 0.600 29.306 28.738 -0.054 0.000 1.512 158 Q HN -0.194 nan 8.270 nan 0.000 0.395 159 M N 1.241 120.844 119.600 0.004 0.000 2.232 159 M HA 0.420 4.900 4.480 -0.000 0.000 0.321 159 M C -0.331 176.090 176.300 0.201 0.000 1.101 159 M CA -0.183 55.178 55.300 0.102 0.000 1.181 159 M CB 0.691 33.386 32.600 0.158 0.000 1.432 159 M HN 0.578 nan 8.290 nan 0.000 0.457 160 V N 0.977 121.047 119.914 0.261 0.000 2.733 160 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 160 V C -0.482 175.707 176.094 0.159 0.000 1.084 160 V CA -0.954 61.503 62.300 0.263 0.000 0.905 160 V CB 1.741 33.633 31.823 0.116 0.000 1.010 160 V HN 1.031 nan 8.190 nan 0.000 0.424 161 A N 3.229 126.076 122.820 0.044 0.000 2.479 161 A HA 1.089 5.409 4.320 -0.000 0.000 0.296 161 A C -0.572 176.958 177.584 -0.090 0.000 1.121 161 A CA -0.201 51.724 52.037 -0.188 0.000 0.743 161 A CB 2.142 20.724 19.000 -0.696 0.000 1.323 161 A HN 1.760 nan 8.150 nan 0.000 0.415 162 A N -0.593 122.198 122.820 -0.050 0.000 2.556 162 A HA 0.891 5.211 4.320 -0.000 0.000 0.294 162 A C -1.220 176.399 177.584 0.057 0.000 1.091 162 A CA -0.464 51.576 52.037 0.005 0.000 0.704 162 A CB 1.583 20.579 19.000 -0.006 0.000 1.300 162 A HN 2.220 nan 8.150 nan 0.000 0.406 163 V N 0.312 120.261 119.914 0.059 0.000 3.225 163 V HA 0.710 4.830 4.120 -0.000 0.000 0.293 163 V C -0.449 175.674 176.094 0.047 0.000 1.405 163 V CA 0.227 62.581 62.300 0.089 0.000 1.038 163 V CB 2.584 34.442 31.823 0.058 0.000 1.123 163 V HN 1.864 nan 8.190 nan 0.000 0.447 164 S N 3.059 118.786 115.700 0.044 0.000 2.704 164 S HA 0.968 5.438 4.470 -0.000 0.000 0.305 164 S C -1.028 173.568 174.600 -0.006 0.000 1.107 164 S CA -0.645 57.559 58.200 0.007 0.000 0.993 164 S CB 1.974 65.176 63.200 0.003 0.000 1.110 164 S HN 1.097 nan 8.310 nan 0.000 0.534 165 V N 0.027 119.922 119.914 -0.032 0.000 3.012 165 V HA 0.865 4.985 4.120 -0.000 0.000 0.307 165 V C 0.206 176.267 176.094 -0.056 0.000 1.166 165 V CA -0.136 62.141 62.300 -0.039 0.000 0.974 165 V CB 2.050 33.846 31.823 -0.044 0.000 1.040 165 V HN 1.376 nan 8.190 nan 0.000 0.428 166 G N 2.479 111.256 108.800 -0.038 0.000 2.718 166 G HA2 0.642 4.602 3.960 -0.000 0.000 0.295 166 G HA3 0.642 4.602 3.960 -0.000 0.000 0.295 166 G C -1.525 173.381 174.900 0.010 0.000 1.421 166 G CA -0.649 44.433 45.100 -0.030 0.000 0.902 166 G HN 0.427 nan 8.290 nan 0.000 0.501 167 I N 1.824 122.400 120.570 0.011 0.000 2.294 167 I HA 0.189 4.359 4.170 -0.000 0.000 0.295 167 I C -0.796 175.379 176.117 0.096 0.000 1.098 167 I CA -0.705 60.616 61.300 0.036 0.000 1.277 167 I CB 0.146 38.151 38.000 0.010 0.000 1.434 167 I HN 0.406 nan 8.210 nan 0.000 0.498 168 Y N 5.935 126.218 120.300 -0.029 0.000 2.331 168 Y HA 0.258 4.808 4.550 -0.000 0.000 0.338 168 Y C 0.938 176.827 175.900 -0.019 0.000 0.992 168 Y CA -0.657 57.427 58.100 -0.026 0.000 1.121 168 Y CB 0.989 39.432 38.460 -0.028 0.000 1.184 168 Y HN 0.628 nan 8.280 nan 0.000 0.469 169 Q N 4.180 123.652 119.800 -0.548 0.000 2.461 169 Q HA -0.265 4.075 4.340 -0.000 0.000 0.273 169 Q C 0.992 176.893 176.000 -0.165 0.000 1.163 169 Q CA 1.141 56.703 55.803 -0.403 0.000 0.929 169 Q CB -1.603 26.858 28.738 -0.461 0.000 1.334 169 Q HN 1.320 nan 8.270 nan 0.000 0.499 170 G N -2.230 106.509 108.800 -0.101 0.000 2.143 170 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 170 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 170 G C 0.015 174.906 174.900 -0.015 0.000 0.981 170 G CA 0.087 45.161 45.100 -0.044 0.000 0.665 170 G HN 0.429 nan 8.290 nan 0.000 0.528 171 V N 0.394 120.309 119.914 0.002 0.000 2.709 171 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 171 V C -2.300 173.817 176.094 0.039 0.000 1.062 171 V CA -1.980 60.333 62.300 0.022 0.000 0.901 171 V CB 2.488 34.329 31.823 0.030 0.000 1.003 171 V HN 0.042 nan 8.190 nan 0.000 0.425 172 P HA 0.229 nan 4.420 nan 0.000 0.271 172 P C -0.800 176.513 177.300 0.021 0.000 1.226 172 P CA 0.159 63.266 63.100 0.012 0.000 0.765 172 P CB 0.663 32.362 31.700 -0.002 0.000 0.835 173 V N 2.380 122.307 119.914 0.021 0.000 2.735 173 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 173 V C -0.739 175.349 176.094 -0.010 0.000 1.061 173 V CA -1.331 60.976 62.300 0.012 0.000 0.913 173 V CB 1.980 33.817 31.823 0.023 0.000 1.005 173 V HN 0.249 nan 8.190 nan 0.000 0.428 174 L N 3.636 124.849 121.223 -0.017 0.000 2.292 174 L HA 0.718 5.058 4.340 -0.000 0.000 0.284 174 L C 0.025 176.877 176.870 -0.030 0.000 1.065 174 L CA 0.839 55.666 54.840 -0.022 0.000 0.806 174 L CB 0.611 42.655 42.059 -0.025 0.000 1.175 174 L HN 1.133 nan 8.230 nan 0.000 0.431 175 D N 3.614 124.006 120.400 -0.014 0.000 3.729 175 D HA -0.205 4.435 4.640 -0.000 0.000 0.242 175 D C -1.081 175.217 176.300 -0.004 0.000 1.091 175 D CA 0.733 54.738 54.000 0.008 0.000 1.096 175 D CB -0.612 40.173 40.800 -0.026 0.000 0.901 175 D HN 0.540 nan 8.370 nan 0.000 0.416 176 L N 2.234 123.453 121.223 -0.007 0.000 2.416 176 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 176 L C 1.394 178.254 176.870 -0.016 0.000 1.161 176 L CA -0.376 54.439 54.840 -0.041 0.000 0.845 176 L CB 0.394 42.423 42.059 -0.050 0.000 1.119 176 L HN 0.388 nan 8.230 nan 0.000 0.464 177 D N 0.947 121.319 120.400 -0.048 0.000 2.506 177 D HA -0.025 4.615 4.640 -0.000 0.000 0.272 177 D C 0.799 177.110 176.300 0.017 0.000 1.214 177 D CA -0.380 53.624 54.000 0.006 0.000 1.067 177 D CB 0.325 41.120 40.800 -0.008 0.000 1.117 177 D HN 0.449 nan 8.370 nan 0.000 0.578 178 Y N -0.215 120.065 120.300 -0.034 0.000 2.128 178 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 178 Y C 1.929 177.808 175.900 -0.035 0.000 1.154 178 Y CA 1.632 59.717 58.100 -0.025 0.000 1.149 178 Y CB -0.390 38.063 38.460 -0.011 0.000 0.976 178 Y HN 0.333 nan 8.280 nan 0.000 0.505 179 L N -0.012 121.123 121.223 -0.146 0.000 1.989 179 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 179 L C 2.403 179.113 176.870 -0.268 0.000 1.071 179 L CA 2.164 56.873 54.840 -0.217 0.000 0.749 179 L CB -0.764 41.243 42.059 -0.087 0.000 0.890 179 L HN 0.278 nan 8.230 nan 0.000 0.431 180 E N -0.029 119.977 120.200 -0.323 0.000 2.085 180 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 180 E C 1.777 178.275 176.600 -0.171 0.000 0.994 180 E CA 1.593 57.752 56.400 -0.402 0.000 0.801 180 E CB -0.221 29.163 29.700 -0.527 0.000 0.743 180 E HN 0.456 nan 8.360 nan 0.000 0.453 181 D N 0.329 120.619 120.400 -0.184 0.000 2.123 181 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 181 D C 1.897 178.104 176.300 -0.155 0.000 0.992 181 D CA 1.539 55.458 54.000 -0.135 0.000 0.833 181 D CB 0.063 40.795 40.800 -0.113 0.000 0.954 181 D HN -0.053 nan 8.370 nan 0.000 0.455 182 S N -0.490 115.034 115.700 -0.293 0.000 2.368 182 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 182 S C 2.030 176.572 174.600 -0.096 0.000 1.029 182 S CA 0.971 59.020 58.200 -0.250 0.000 0.988 182 S CB -0.371 62.570 63.200 -0.431 0.000 0.838 182 S HN 0.460 nan 8.310 nan 0.000 0.462 183 A N 1.883 124.682 122.820 -0.035 0.000 1.855 183 A HA 0.417 4.737 4.320 -0.000 0.000 0.215 183 A C 1.371 179.000 177.584 0.076 0.000 1.191 183 A CA 0.929 53.012 52.037 0.076 0.000 0.613 183 A CB -1.061 18.112 19.000 0.289 0.000 0.829 183 A HN 0.534 nan 8.150 nan 0.000 0.442 184 A N 0.042 122.927 122.820 0.109 0.000 2.540 184 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 184 A C 0.618 178.219 177.584 0.028 0.000 1.061 184 A CA 0.378 52.462 52.037 0.079 0.000 0.758 184 A CB -0.026 19.020 19.000 0.076 0.000 0.991 184 A HN 0.575 nan 8.150 nan 0.000 0.502 185 E N 0.511 120.727 120.200 0.026 0.000 2.460 185 E HA 0.051 4.401 4.350 -0.000 0.000 0.200 185 E C -0.400 176.222 176.600 0.038 0.000 1.011 185 E CA 0.462 56.878 56.400 0.026 0.000 0.912 185 E CB 0.525 30.241 29.700 0.027 0.000 0.953 185 E HN 0.654 nan 8.360 nan 0.000 0.494 186 T N 2.119 116.688 114.554 0.025 0.000 2.840 186 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 186 T C -0.861 173.798 174.700 -0.069 0.000 0.991 186 T CA -0.892 61.209 62.100 0.001 0.000 0.964 186 T CB 1.367 70.246 68.868 0.018 0.000 0.954 186 T HN 0.109 nan 8.240 nan 0.000 0.438 187 D N 2.230 122.564 120.400 -0.109 0.000 2.652 187 D HA 0.696 5.336 4.640 -0.000 0.000 0.285 187 D C -1.390 174.803 176.300 -0.178 0.000 1.173 187 D CA -0.829 53.100 54.000 -0.118 0.000 0.981 187 D CB 1.985 42.747 40.800 -0.063 0.000 1.440 187 D HN 0.428 nan 8.370 nan 0.000 0.485 188 L N 0.155 121.294 121.223 -0.141 0.000 2.565 188 L HA 0.429 4.769 4.340 -0.000 0.000 0.261 188 L C -2.056 174.763 176.870 -0.086 0.000 0.932 188 L CA -0.314 54.439 54.840 -0.146 0.000 0.878 188 L CB 1.942 43.880 42.059 -0.201 0.000 1.333 188 L HN 0.392 nan 8.230 nan 0.000 0.409 189 N N 2.987 121.646 118.700 -0.069 0.000 2.372 189 N HA 0.693 5.433 4.740 -0.000 0.000 0.291 189 N C -1.601 173.891 175.510 -0.031 0.000 1.024 189 N CA -0.260 52.766 53.050 -0.041 0.000 0.873 189 N CB 2.873 41.336 38.487 -0.041 0.000 1.206 189 N HN 0.446 nan 8.380 nan 0.000 0.486 190 V N 2.490 122.408 119.914 0.007 0.000 2.789 190 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 190 V C -1.181 174.970 176.094 0.096 0.000 1.073 190 V CA -0.537 61.796 62.300 0.055 0.000 0.921 190 V CB 2.129 34.015 31.823 0.105 0.000 1.009 190 V HN 0.284 nan 8.190 nan 0.000 0.426 191 V N 7.704 127.699 119.914 0.135 0.000 2.487 191 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 191 V C -0.048 176.166 176.094 0.200 0.000 1.028 191 V CA -0.335 62.039 62.300 0.123 0.000 0.860 191 V CB 1.561 33.430 31.823 0.076 0.000 0.991 191 V HN 0.925 nan 8.190 nan 0.000 0.427 192 M N 3.033 122.745 119.600 0.187 0.000 2.667 192 M HA 0.616 5.096 4.480 -0.000 0.000 0.286 192 M C -0.102 176.377 176.300 0.298 0.000 1.270 192 M CA -0.570 54.847 55.300 0.196 0.000 0.826 192 M CB 2.929 35.618 32.600 0.149 0.000 1.743 192 M HN 0.730 nan 8.290 nan 0.000 0.460 193 T N -3.995 110.650 114.554 0.151 0.000 2.937 193 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 193 T C 0.378 174.862 174.700 -0.360 0.000 1.012 193 T CA -0.820 61.297 62.100 0.028 0.000 0.997 193 T CB 1.044 69.881 68.868 -0.051 0.000 1.136 193 T HN 0.610 nan 8.240 nan 0.000 0.551 194 D N 0.827 120.832 120.400 -0.658 0.000 2.092 194 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 194 D C 2.392 178.404 176.300 -0.479 0.000 0.994 194 D CA 1.695 55.155 54.000 -0.900 0.000 0.828 194 D CB -0.756 39.717 40.800 -0.545 0.000 0.963 194 D HN 0.741 nan 8.370 nan 0.000 0.450 195 A N 0.333 122.980 122.820 -0.289 0.000 2.042 195 A HA -0.003 4.317 4.320 -0.000 0.000 0.222 195 A C 1.948 179.422 177.584 -0.183 0.000 1.167 195 A CA 2.443 54.365 52.037 -0.191 0.000 0.649 195 A CB -0.558 18.362 19.000 -0.133 0.000 0.809 195 A HN 0.457 nan 8.150 nan 0.000 0.457 196 G N -3.193 105.480 108.800 -0.211 0.000 2.143 196 G HA2 0.142 4.102 3.960 -0.000 0.000 0.175 196 G HA3 0.142 4.102 3.960 -0.000 0.000 0.175 196 G C 0.518 175.239 174.900 -0.298 0.000 1.004 196 G CA 0.134 45.103 45.100 -0.218 0.000 0.671 196 G HN 1.396 nan 8.290 nan 0.000 0.512 197 G N -0.639 108.023 108.800 -0.229 0.000 2.451 197 G HA2 0.637 4.597 3.960 -0.000 0.000 0.303 197 G HA3 0.637 4.597 3.960 -0.000 0.000 0.303 197 G C -0.567 174.195 174.900 -0.231 0.000 1.166 197 G CA -0.879 44.096 45.100 -0.208 0.000 0.884 197 G HN 0.192 nan 8.290 nan 0.000 0.514 198 F N 0.365 120.333 119.950 0.030 0.000 2.404 198 F HA 0.385 4.912 4.527 0.000 0.000 0.339 198 F C 1.021 176.838 175.800 0.028 0.000 1.105 198 F CA -1.002 57.018 58.000 0.034 0.000 1.087 198 F CB 2.090 41.106 39.000 0.028 0.000 1.143 198 F HN 0.355 nan 8.300 nan 0.000 0.491 199 I N 0.269 120.981 120.570 0.237 0.000 4.139 199 I HA 0.355 4.525 4.170 -0.000 0.000 0.320 199 I C -0.485 175.697 176.117 0.109 0.000 1.290 199 I CA 0.679 62.059 61.300 0.132 0.000 1.253 199 I CB 0.341 38.396 38.000 0.091 0.000 1.122 199 I HN 0.469 nan 8.210 nan 0.000 0.421 200 E N 0.010 120.288 120.200 0.130 0.000 2.343 200 E HA 0.617 4.967 4.350 -0.000 0.000 0.286 200 E C -1.878 174.735 176.600 0.020 0.000 0.915 200 E CA -0.450 55.986 56.400 0.060 0.000 0.784 200 E CB 2.029 31.753 29.700 0.039 0.000 1.251 200 E HN -0.054 nan 8.360 nan 0.000 0.407 201 V N 4.767 124.651 119.914 -0.049 0.000 2.524 201 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 201 V C -0.935 175.110 176.094 -0.082 0.000 1.035 201 V CA -0.624 61.598 62.300 -0.130 0.000 0.867 201 V CB 1.746 33.399 31.823 -0.284 0.000 1.004 201 V HN 0.700 nan 8.190 nan 0.000 0.426 202 Q N 3.102 122.859 119.800 -0.071 0.000 2.290 202 Q HA 0.715 5.055 4.340 -0.000 0.000 0.269 202 Q C -0.498 175.468 176.000 -0.056 0.000 1.016 202 Q CA -0.455 55.322 55.803 -0.043 0.000 0.754 202 Q CB 2.121 30.841 28.738 -0.030 0.000 1.247 202 Q HN 0.895 nan 8.270 nan 0.000 0.451 203 G N 1.614 110.402 108.800 -0.020 0.000 2.590 203 G HA2 0.626 4.587 3.960 -0.000 0.000 0.310 203 G HA3 0.626 4.587 3.960 -0.000 0.000 0.310 203 G C -0.892 174.077 174.900 0.114 0.000 1.347 203 G CA -0.504 44.556 45.100 -0.068 0.000 0.963 203 G HN 0.538 nan 8.290 nan 0.000 0.494 204 T N -1.267 113.336 114.554 0.081 0.000 2.876 204 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 204 T C -0.408 174.426 174.700 0.224 0.000 1.014 204 T CA -0.660 61.547 62.100 0.179 0.000 0.986 204 T CB 2.145 71.059 68.868 0.077 0.000 1.021 204 T HN 1.356 nan 8.240 nan 0.000 0.458 205 A N 2.087 125.077 122.820 0.284 0.000 2.311 205 A HA 0.619 4.939 4.320 -0.000 0.000 0.306 205 A C 0.605 178.254 177.584 0.109 0.000 1.189 205 A CA -0.782 51.399 52.037 0.240 0.000 0.791 205 A CB 0.823 20.025 19.000 0.337 0.000 1.172 205 A HN 0.965 nan 8.150 nan 0.000 0.481 206 E N 2.121 122.366 120.200 0.075 0.000 2.140 206 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 206 E C 1.477 178.097 176.600 0.033 0.000 0.973 206 E CA 0.950 57.376 56.400 0.043 0.000 0.829 206 E CB 0.287 30.006 29.700 0.031 0.000 0.781 206 E HN 0.771 nan 8.360 nan 0.000 0.466 207 G N 1.118 109.941 108.800 0.038 0.000 3.387 207 G HA2 0.455 4.415 3.960 -0.000 0.000 0.195 207 G HA3 0.455 4.415 3.960 -0.000 0.000 0.195 207 G C -0.261 174.656 174.900 0.027 0.000 1.853 207 G CA -0.007 45.108 45.100 0.025 0.000 0.879 207 G HN 0.256 nan 8.290 nan 0.000 0.651 208 A N 1.226 124.063 122.820 0.028 0.000 2.548 208 A HA 0.502 4.822 4.320 -0.000 0.000 0.247 208 A C -2.153 175.458 177.584 0.045 0.000 1.067 208 A CA -0.443 51.610 52.037 0.026 0.000 0.757 208 A CB -0.527 18.488 19.000 0.026 0.000 0.996 208 A HN 0.279 nan 8.150 nan 0.000 0.504 209 P HA 0.235 nan 4.420 nan 0.000 0.268 209 P C -0.421 176.862 177.300 -0.029 0.000 1.204 209 P CA 0.105 63.166 63.100 -0.065 0.000 0.768 209 P CB 0.220 31.839 31.700 -0.135 0.000 0.842 210 F N 1.382 121.325 119.950 -0.012 0.000 2.443 210 F HA 0.452 4.979 4.527 0.000 0.000 0.353 210 F C 0.642 176.435 175.800 -0.012 0.000 1.101 210 F CA -0.877 57.116 58.000 -0.012 0.000 1.226 210 F CB 0.387 39.379 39.000 -0.013 0.000 1.140 210 F HN 0.094 nan 8.300 nan 0.000 0.557 211 R N 3.479 124.052 120.500 0.121 0.000 2.543 211 R HA 0.266 4.606 4.340 -0.000 0.000 0.268 211 R C -1.761 174.608 176.300 0.115 0.000 1.067 211 R CA -1.568 54.559 56.100 0.044 0.000 1.142 211 R CB 0.165 30.483 30.300 0.030 0.000 1.110 211 R HN 0.352 nan 8.270 nan 0.000 0.549 212 P HA -0.300 nan 4.420 nan 0.000 0.217 212 P C 1.033 178.382 177.300 0.081 0.000 1.162 212 P CA 2.151 65.296 63.100 0.075 0.000 0.901 212 P CB 0.044 31.764 31.700 0.035 0.000 0.793 213 A N -0.558 122.298 122.820 0.061 0.000 1.908 213 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 213 A C 2.193 179.811 177.584 0.057 0.000 1.181 213 A CA 1.969 54.037 52.037 0.050 0.000 0.627 213 A CB -1.260 17.763 19.000 0.038 0.000 0.818 213 A HN 0.204 nan 8.150 nan 0.000 0.445 214 E N -0.899 119.349 120.200 0.081 0.000 2.038 214 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 214 E C 1.987 178.610 176.600 0.039 0.000 1.000 214 E CA 1.277 57.719 56.400 0.070 0.000 0.803 214 E CB -0.301 29.470 29.700 0.119 0.000 0.750 214 E HN 0.481 nan 8.360 nan 0.000 0.448 215 L N 2.069 123.352 121.223 0.101 0.000 1.990 215 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 215 L C 1.647 178.515 176.870 -0.003 0.000 1.072 215 L CA 1.867 56.723 54.840 0.027 0.000 0.755 215 L CB -0.734 41.436 42.059 0.186 0.000 0.889 215 L HN 0.090 nan 8.230 nan 0.000 0.432 216 N N -0.131 118.589 118.700 0.033 0.000 2.205 216 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 216 N C 1.748 177.275 175.510 0.028 0.000 1.015 216 N CA 1.534 54.603 53.050 0.031 0.000 0.862 216 N CB -0.330 38.182 38.487 0.042 0.000 0.986 216 N HN 0.584 nan 8.380 nan 0.000 0.429 217 A N 1.134 123.966 122.820 0.020 0.000 1.897 217 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 217 A C 2.327 179.913 177.584 0.004 0.000 1.181 217 A CA 0.934 52.980 52.037 0.016 0.000 0.620 217 A CB -0.361 18.647 19.000 0.014 0.000 0.821 217 A HN 0.155 nan 8.150 nan 0.000 0.443 218 M N -0.690 118.896 119.600 -0.024 0.000 2.117 218 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 218 M C 2.136 178.425 176.300 -0.020 0.000 1.065 218 M CA 1.289 56.561 55.300 -0.046 0.000 1.114 218 M CB -0.500 32.029 32.600 -0.118 0.000 1.361 218 M HN 0.374 nan 8.290 nan 0.000 0.408 219 L N -0.090 121.124 121.223 -0.014 0.000 2.046 219 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 219 L C 2.283 179.232 176.870 0.131 0.000 1.077 219 L CA 1.453 56.318 54.840 0.042 0.000 0.747 219 L CB -0.506 41.558 42.059 0.008 0.000 0.896 219 L HN 0.340 nan 8.230 nan 0.000 0.432 220 E N -0.382 119.872 120.200 0.091 0.000 2.106 220 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 220 E C 2.064 178.702 176.600 0.064 0.000 0.984 220 E CA 0.873 57.324 56.400 0.086 0.000 0.806 220 E CB -0.088 29.647 29.700 0.059 0.000 0.750 220 E HN 0.236 nan 8.360 nan 0.000 0.458 221 L N 1.100 122.348 121.223 0.043 0.000 2.017 221 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 221 L C 2.241 179.132 176.870 0.035 0.000 1.073 221 L CA 2.003 56.859 54.840 0.027 0.000 0.745 221 L CB -0.746 41.319 42.059 0.011 0.000 0.894 221 L HN 0.046 nan 8.230 nan 0.000 0.432 222 A N -1.095 121.755 122.820 0.050 0.000 1.892 222 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 222 A C 2.203 179.840 177.584 0.088 0.000 1.188 222 A CA 2.143 54.220 52.037 0.067 0.000 0.631 222 A CB -0.747 18.309 19.000 0.093 0.000 0.822 222 A HN 0.657 nan 8.150 nan 0.000 0.447 223 Q N -1.145 118.731 119.800 0.125 0.000 2.135 223 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 223 Q C 2.348 178.384 176.000 0.060 0.000 0.981 223 Q CA 1.783 57.643 55.803 0.096 0.000 0.856 223 Q CB -0.169 28.621 28.738 0.087 0.000 0.902 223 Q HN 0.882 nan 8.270 nan 0.000 0.425 224 Q N -0.243 119.584 119.800 0.045 0.000 2.016 224 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 224 Q C 2.051 178.059 176.000 0.013 0.000 0.978 224 Q CA 1.554 57.374 55.803 0.027 0.000 0.833 224 Q CB -0.287 28.462 28.738 0.018 0.000 0.895 224 Q HN 0.421 nan 8.270 nan 0.000 0.427 225 G N 0.760 109.558 108.800 -0.003 0.000 2.422 225 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 225 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 225 G C 1.315 176.181 174.900 -0.057 0.000 1.140 225 G CA 0.889 45.967 45.100 -0.037 0.000 0.775 225 G HN 0.344 nan 8.290 nan 0.000 0.545 226 M N 0.582 120.160 119.600 -0.036 0.000 2.108 226 M HA -0.151 4.329 4.480 -0.000 0.000 0.257 226 M C 2.533 178.786 176.300 -0.078 0.000 1.071 226 M CA 1.408 56.649 55.300 -0.098 0.000 1.093 226 M CB -0.319 32.299 32.600 0.030 0.000 1.345 226 M HN 0.154 nan 8.290 nan 0.000 0.403 227 Q N -0.509 119.349 119.800 0.098 0.000 2.124 227 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 227 Q C 2.120 178.178 176.000 0.097 0.000 0.977 227 Q CA 1.832 57.754 55.803 0.197 0.000 0.850 227 Q CB -0.603 28.205 28.738 0.117 0.000 0.901 227 Q HN 0.720 nan 8.270 nan 0.000 0.429 228 E N 0.321 120.520 120.200 -0.003 0.000 2.106 228 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 228 E C 2.088 178.644 176.600 -0.074 0.000 0.984 228 E CA 0.358 56.736 56.400 -0.037 0.000 0.806 228 E CB 0.071 29.728 29.700 -0.071 0.000 0.750 228 E HN 0.267 nan 8.360 nan 0.000 0.458 229 L N -0.220 120.908 121.223 -0.159 0.000 2.017 229 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 229 L C 2.284 179.049 176.870 -0.175 0.000 1.073 229 L CA 1.011 55.716 54.840 -0.225 0.000 0.745 229 L CB -0.509 41.343 42.059 -0.345 0.000 0.894 229 L HN 0.169 nan 8.230 nan 0.000 0.432 230 F N 0.395 120.341 119.950 -0.007 0.000 2.202 230 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 230 F C 2.606 178.399 175.800 -0.011 0.000 1.082 230 F CA 1.533 59.529 58.000 -0.007 0.000 1.313 230 F CB -0.561 38.431 39.000 -0.015 0.000 1.024 230 F HN 0.175 nan 8.300 nan 0.000 0.495 231 E N 0.554 120.841 120.200 0.145 0.000 2.047 231 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 231 E C 2.230 178.852 176.600 0.037 0.000 0.987 231 E CA 1.002 57.447 56.400 0.074 0.000 0.799 231 E CB -0.230 29.496 29.700 0.043 0.000 0.752 231 E HN 0.365 nan 8.360 nan 0.000 0.449 232 L N 0.629 121.856 121.223 0.007 0.000 2.083 232 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 232 L C 2.687 179.563 176.870 0.010 0.000 1.083 232 L CA 1.347 56.182 54.840 -0.008 0.000 0.752 232 L CB -0.349 41.685 42.059 -0.043 0.000 0.899 232 L HN 0.216 nan 8.230 nan 0.000 0.433 233 Q N -0.396 119.420 119.800 0.027 0.000 2.046 233 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 233 Q C 2.378 178.402 176.000 0.040 0.000 0.975 233 Q CA 1.301 57.128 55.803 0.039 0.000 0.836 233 Q CB -0.129 28.650 28.738 0.068 0.000 0.896 233 Q HN 0.467 nan 8.270 nan 0.000 0.428 234 R N 0.420 120.953 120.500 0.054 0.000 2.081 234 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 234 R C 2.329 178.644 176.300 0.025 0.000 1.131 234 R CA 1.104 57.229 56.100 0.041 0.000 0.960 234 R CB -0.452 29.875 30.300 0.044 0.000 0.856 234 R HN 0.206 nan 8.270 nan 0.000 0.436 235 A N 1.696 124.528 122.820 0.021 0.000 1.865 235 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 235 A C 2.463 180.053 177.584 0.010 0.000 1.191 235 A CA 1.819 53.863 52.037 0.013 0.000 0.623 235 A CB -0.799 18.206 19.000 0.008 0.000 0.826 235 A HN 0.392 nan 8.150 nan 0.000 0.444 236 A N -0.342 122.482 122.820 0.007 0.000 1.883 236 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 236 A C 2.106 179.687 177.584 -0.005 0.000 1.186 236 A CA 1.647 53.683 52.037 -0.001 0.000 0.624 236 A CB -0.711 18.285 19.000 -0.006 0.000 0.822 236 A HN 0.492 nan 8.150 nan 0.000 0.444 237 L N -0.955 120.268 121.223 -0.000 0.000 2.456 237 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 237 L C 2.297 179.172 176.870 0.010 0.000 1.148 237 L CA 0.565 55.404 54.840 -0.001 0.000 0.825 237 L CB -0.248 41.816 42.059 0.008 0.000 0.937 237 L HN 0.441 nan 8.230 nan 0.000 0.450 238 A N -0.850 121.977 122.820 0.012 0.000 2.370 238 A HA 0.225 4.545 4.320 -0.000 0.000 0.238 238 A C 0.224 177.821 177.584 0.020 0.000 1.289 238 A CA -0.164 51.883 52.037 0.016 0.000 0.885 238 A CB -0.180 18.828 19.000 0.014 0.000 0.961 238 A HN 0.354 nan 8.150 nan 0.000 0.499 239 E N 0.000 120.213 120.200 0.022 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.419 56.400 0.032 0.000 0.976 239 E CB 0.000 29.724 29.700 0.040 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440