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 1rw4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVXGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.503 177.584 -0.135 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 M N 1.578 121.114 119.600 -0.107 0.000 2.734 2 M HA 0.060 4.531 4.480 -0.014 0.000 0.356 2 M C 0.196 176.417 176.300 -0.130 0.000 1.790 2 M CA 0.674 55.902 55.300 -0.120 0.000 1.231 2 M CB -0.564 32.023 32.600 -0.021 0.000 2.102 2 M HN 0.541 nan 8.290 nan 0.000 0.463 3 R N 3.925 124.272 120.500 -0.255 0.000 2.490 3 R HA 0.223 4.554 4.340 -0.014 0.000 0.280 3 R C -0.557 175.708 176.300 -0.059 0.000 1.077 3 R CA -0.114 55.889 56.100 -0.162 0.000 1.065 3 R CB 0.772 30.935 30.300 -0.228 0.000 1.003 3 R HN 0.629 nan 8.270 nan 0.000 0.470 4 Q N 2.285 122.091 119.800 0.010 0.000 2.341 4 Q HA 0.313 4.645 4.340 -0.014 0.000 0.268 4 Q C -1.003 175.026 176.000 0.049 0.000 1.013 4 Q CA -0.558 55.282 55.803 0.062 0.000 0.798 4 Q CB 1.918 30.754 28.738 0.164 0.000 1.253 4 Q HN 0.611 nan 8.270 nan 0.000 0.457 5 C N 1.394 120.628 119.300 -0.110 0.000 2.470 5 C HA 0.970 5.421 4.460 -0.014 0.000 0.341 5 C C -0.002 175.014 174.990 0.043 0.000 1.190 5 C CA -0.642 58.313 59.018 -0.106 0.000 1.904 5 C CB 1.285 28.768 27.740 -0.428 0.000 2.354 5 C HN 0.867 nan 8.230 nan 0.000 0.509 6 A N 1.882 124.823 122.820 0.201 0.000 2.437 6 A HA 0.751 5.063 4.320 -0.014 0.000 0.293 6 A C -1.143 176.584 177.584 0.238 0.000 1.038 6 A CA -0.273 51.908 52.037 0.241 0.000 0.708 6 A CB 0.568 19.688 19.000 0.201 0.000 1.251 6 A HN 0.666 nan 8.150 nan 0.000 0.409 7 I N 2.920 123.584 120.570 0.156 0.000 2.307 7 I HA 0.366 4.527 4.170 -0.014 0.000 0.289 7 I C -0.683 175.423 176.117 -0.017 0.000 1.021 7 I CA -0.412 60.987 61.300 0.166 0.000 1.224 7 I CB -0.698 37.409 38.000 0.178 0.000 1.376 7 I HN 0.587 nan 8.210 nan 0.000 0.470 8 Y N 3.526 123.883 120.300 0.095 0.000 2.631 8 Y HA 0.858 5.397 4.550 -0.017 0.000 0.328 8 Y C 1.011 176.923 175.900 0.020 0.000 1.118 8 Y CA -0.330 57.789 58.100 0.032 0.000 1.206 8 Y CB 2.118 40.583 38.460 0.007 0.000 1.337 8 Y HN 0.751 nan 8.280 nan 0.000 0.515 9 G N 0.506 109.411 108.800 0.174 0.000 2.361 9 G HA2 0.228 4.179 3.960 -0.014 0.000 0.305 9 G HA3 0.228 4.179 3.960 -0.014 0.000 0.305 9 G C -1.882 173.034 174.900 0.027 0.000 1.367 9 G CA -1.188 43.959 45.100 0.080 0.000 0.951 9 G HN 0.695 nan 8.290 nan 0.000 0.615 10 K N -0.483 119.918 120.400 0.002 0.000 2.098 10 K HA 0.737 5.049 4.320 -0.014 0.000 0.244 10 K C 0.797 177.385 176.600 -0.020 0.000 1.014 10 K CA -0.014 56.260 56.287 -0.021 0.000 0.917 10 K CB 1.081 33.564 32.500 -0.028 0.000 1.072 10 K HN 1.126 nan 8.250 nan 0.000 0.477 11 G N -1.400 107.383 108.800 -0.028 0.000 2.537 11 G HA2 0.393 4.344 3.960 -0.014 0.000 0.273 11 G HA3 0.393 4.344 3.960 -0.014 0.000 0.273 11 G C 0.724 175.613 174.900 -0.018 0.000 1.189 11 G CA -0.494 44.590 45.100 -0.026 0.000 0.881 11 G HN 1.130 nan 8.290 nan 0.000 0.535 12 G N -0.372 108.417 108.800 -0.018 0.000 2.212 12 G HA2 -0.325 3.627 3.960 -0.014 0.000 0.266 12 G HA3 -0.325 3.627 3.960 -0.014 0.000 0.266 12 G C 1.162 176.053 174.900 -0.015 0.000 0.978 12 G CA 1.003 46.094 45.100 -0.015 0.000 0.632 12 G HN 1.552 nan 8.290 nan 0.000 0.537 13 I N -2.517 118.044 120.570 -0.015 0.000 3.883 13 I HA 0.547 4.708 4.170 -0.014 0.000 0.326 13 I C 1.641 177.745 176.117 -0.022 0.000 1.283 13 I CA 0.687 61.977 61.300 -0.017 0.000 1.161 13 I CB 0.132 38.126 38.000 -0.012 0.000 1.012 13 I HN 1.136 nan 8.210 nan 0.000 0.421 14 G N 2.480 111.267 108.800 -0.023 0.000 2.141 14 G HA2 -0.315 3.636 3.960 -0.014 0.000 0.231 14 G HA3 -0.315 3.636 3.960 -0.014 0.000 0.231 14 G C 0.897 175.781 174.900 -0.026 0.000 0.984 14 G CA 0.434 45.517 45.100 -0.027 0.000 0.660 14 G HN 0.503 nan 8.290 nan 0.000 0.525 15 K N 0.492 120.881 120.400 -0.019 0.000 2.089 15 K HA -0.150 4.162 4.320 -0.014 0.000 0.210 15 K C 2.499 179.082 176.600 -0.029 0.000 1.048 15 K CA 2.239 58.519 56.287 -0.012 0.000 0.926 15 K CB -0.338 32.161 32.500 -0.002 0.000 0.714 15 K HN 0.350 nan 8.250 nan 0.000 0.448 16 S N -0.707 114.969 115.700 -0.040 0.000 2.428 16 S HA -0.057 4.405 4.470 -0.014 0.000 0.230 16 S C 1.597 176.144 174.600 -0.088 0.000 1.014 16 S CA 1.456 59.621 58.200 -0.059 0.000 0.957 16 S CB -0.127 63.043 63.200 -0.051 0.000 0.784 16 S HN 0.470 nan 8.310 nan 0.000 0.499 17 T N 1.158 115.661 114.554 -0.085 0.000 2.812 17 T HA -0.057 4.285 4.350 -0.014 0.000 0.264 17 T C 1.923 176.529 174.700 -0.157 0.000 1.042 17 T CA 1.695 63.722 62.100 -0.120 0.000 1.140 17 T CB -0.675 68.141 68.868 -0.088 0.000 0.870 17 T HN 0.415 nan 8.240 nan 0.000 0.445 18 T N 1.962 116.467 114.554 -0.082 0.000 2.684 18 T HA -0.132 4.209 4.350 -0.014 0.000 0.267 18 T C 2.282 176.894 174.700 -0.147 0.000 1.036 18 T CA 1.716 63.788 62.100 -0.046 0.000 1.148 18 T CB -0.790 68.097 68.868 0.033 0.000 0.863 18 T HN 0.383 nan 8.240 nan 0.000 0.436 19 T N 2.322 116.792 114.554 -0.141 0.000 2.665 19 T HA -0.170 4.171 4.350 -0.014 0.000 0.268 19 T C 2.158 176.677 174.700 -0.302 0.000 1.035 19 T CA 1.399 63.375 62.100 -0.207 0.000 1.151 19 T CB -0.343 68.454 68.868 -0.118 0.000 0.862 19 T HN 0.498 nan 8.240 nan 0.000 0.438 20 Q N 0.362 120.006 119.800 -0.260 0.000 2.119 20 Q HA -0.007 4.325 4.340 -0.014 0.000 0.201 20 Q C 2.424 178.219 176.000 -0.342 0.000 0.972 20 Q CA 0.787 56.428 55.803 -0.271 0.000 0.847 20 Q CB -0.086 28.521 28.738 -0.219 0.000 0.903 20 Q HN 0.466 nan 8.270 nan 0.000 0.433 21 N N 0.661 119.087 118.700 -0.457 0.000 2.216 21 N HA -0.116 4.615 4.740 -0.014 0.000 0.183 21 N C 1.878 177.062 175.510 -0.543 0.000 1.017 21 N CA 0.716 53.351 53.050 -0.692 0.000 0.861 21 N CB 0.007 37.698 38.487 -1.325 0.000 0.986 21 N HN 0.166 nan 8.380 nan 0.000 0.428 22 L N 1.208 122.193 121.223 -0.397 0.000 2.027 22 L HA -0.055 4.276 4.340 -0.014 0.000 0.206 22 L C 2.058 178.706 176.870 -0.371 0.000 1.074 22 L CA 1.394 56.060 54.840 -0.290 0.000 0.745 22 L CB -0.741 41.133 42.059 -0.308 0.000 0.898 22 L HN -0.167 nan 8.230 nan 0.000 0.433 23 V N 0.547 120.184 119.914 -0.462 0.000 2.392 23 V HA -0.285 3.826 4.120 -0.014 0.000 0.249 23 V C 2.861 178.840 176.094 -0.191 0.000 1.059 23 V CA 1.671 63.721 62.300 -0.416 0.000 1.051 23 V CB -1.368 30.210 31.823 -0.408 0.000 0.658 23 V HN 0.658 nan 8.190 nan 0.000 0.455 24 A N -0.323 122.404 122.820 -0.154 0.000 1.968 24 A HA 0.026 4.338 4.320 -0.014 0.000 0.217 24 A C 2.355 179.971 177.584 0.054 0.000 1.169 24 A CA 1.675 53.717 52.037 0.009 0.000 0.638 24 A CB -0.520 18.348 19.000 -0.220 0.000 0.812 24 A HN 0.551 nan 8.150 nan 0.000 0.446 25 A N -0.920 121.860 122.820 -0.067 0.000 1.968 25 A HA 0.142 4.453 4.320 -0.014 0.000 0.217 25 A C 1.942 179.515 177.584 -0.019 0.000 1.169 25 A CA 1.279 53.304 52.037 -0.021 0.000 0.638 25 A CB -0.360 18.623 19.000 -0.029 0.000 0.812 25 A HN 0.369 nan 8.150 nan 0.000 0.446 26 L N -0.384 120.793 121.223 -0.077 0.000 2.072 26 L HA -0.024 4.308 4.340 -0.014 0.000 0.205 26 L C 2.928 179.803 176.870 0.010 0.000 1.079 26 L CA 1.756 56.555 54.840 -0.068 0.000 0.752 26 L CB -1.109 40.833 42.059 -0.194 0.000 0.906 26 L HN 0.382 nan 8.230 nan 0.000 0.436 27 A N -1.078 121.755 122.820 0.023 0.000 1.908 27 A HA -0.277 4.034 4.320 -0.014 0.000 0.218 27 A C 2.338 179.925 177.584 0.005 0.000 1.181 27 A CA 1.956 54.004 52.037 0.019 0.000 0.627 27 A CB -0.601 18.407 19.000 0.014 0.000 0.818 27 A HN 0.506 nan 8.150 nan 0.000 0.445 28 E N -0.315 119.930 120.200 0.076 0.000 2.150 28 E HA -0.161 4.180 4.350 -0.014 0.000 0.193 28 E C 1.917 178.543 176.600 0.043 0.000 0.985 28 E CA 1.386 57.835 56.400 0.080 0.000 0.814 28 E CB -0.151 29.648 29.700 0.165 0.000 0.752 28 E HN 0.856 nan 8.360 nan 0.000 0.466 29 M N -3.284 116.339 119.600 0.038 0.000 2.494 29 M HA 0.335 4.807 4.480 -0.014 0.000 0.232 29 M C 1.109 177.431 176.300 0.037 0.000 1.137 29 M CA 0.993 56.314 55.300 0.035 0.000 1.012 29 M CB 1.137 33.758 32.600 0.034 0.000 1.567 29 M HN 0.091 nan 8.290 nan 0.000 0.486 30 G N 0.866 109.686 108.800 0.033 0.000 2.284 30 G HA2 -0.173 3.778 3.960 -0.014 0.000 0.201 30 G HA3 -0.173 3.778 3.960 -0.014 0.000 0.201 30 G C -0.182 174.752 174.900 0.056 0.000 0.998 30 G CA -0.440 44.680 45.100 0.034 0.000 0.651 30 G HN 0.383 nan 8.290 nan 0.000 0.489 31 K N 1.276 121.732 120.400 0.094 0.000 2.414 31 K HA 0.528 4.839 4.320 -0.014 0.000 0.272 31 K C 0.363 177.043 176.600 0.133 0.000 0.993 31 K CA 0.485 56.869 56.287 0.163 0.000 0.964 31 K CB 0.469 33.130 32.500 0.269 0.000 0.925 31 K HN 0.247 nan 8.250 nan 0.000 0.487 32 K N 1.700 122.191 120.400 0.152 0.000 2.339 32 K HA 0.399 4.711 4.320 -0.014 0.000 0.264 32 K C -1.090 175.607 176.600 0.160 0.000 0.986 32 K CA -0.665 55.686 56.287 0.106 0.000 0.866 32 K CB 1.309 33.846 32.500 0.061 0.000 1.103 32 K HN 0.198 nan 8.250 nan 0.000 0.441 33 V N 3.351 123.343 119.914 0.129 0.000 3.001 33 V HA 0.532 4.643 4.120 -0.014 0.000 0.314 33 V C -0.605 175.539 176.094 0.082 0.000 1.099 33 V CA -1.102 61.299 62.300 0.169 0.000 0.989 33 V CB 2.056 33.974 31.823 0.157 0.000 1.040 33 V HN 0.785 nan 8.190 nan 0.000 0.434 34 M N 3.505 123.158 119.600 0.088 0.000 2.326 34 M HA 0.683 5.155 4.480 -0.014 0.000 0.306 34 M C -1.864 174.447 176.300 0.019 0.000 1.054 34 M CA -0.350 54.954 55.300 0.007 0.000 0.922 34 M CB 1.739 34.298 32.600 -0.067 0.000 1.632 34 M HN 0.590 nan 8.290 nan 0.000 0.436 35 I N 4.673 125.235 120.570 -0.014 0.000 2.412 35 I HA 0.501 4.662 4.170 -0.014 0.000 0.296 35 I C -0.971 175.121 176.117 -0.040 0.000 0.987 35 I CA -1.030 60.262 61.300 -0.014 0.000 1.180 35 I CB 1.886 39.867 38.000 -0.031 0.000 1.340 35 I HN 0.374 nan 8.210 nan 0.000 0.455 36 V N 4.889 124.774 119.914 -0.049 0.000 2.349 36 V HA 0.391 4.502 4.120 -0.014 0.000 0.284 36 V C 0.529 176.679 176.094 0.092 0.000 1.014 36 V CA -0.597 61.711 62.300 0.014 0.000 0.826 36 V CB 1.472 33.298 31.823 0.005 0.000 1.009 36 V HN 0.923 nan 8.190 nan 0.000 0.431 37 G N 2.868 111.711 108.800 0.071 0.000 2.394 37 G HA2 0.284 4.236 3.960 -0.014 0.000 0.298 37 G HA3 0.284 4.236 3.960 -0.014 0.000 0.298 37 G C 0.361 175.326 174.900 0.108 0.000 1.087 37 G CA -0.157 44.986 45.100 0.072 0.000 1.035 37 G HN 0.842 nan 8.290 nan 0.000 0.420 38 C N 3.481 122.867 119.300 0.142 0.000 2.470 38 C HA 0.237 4.688 4.460 -0.014 0.000 0.311 38 C C 0.127 175.259 174.990 0.237 0.000 1.387 38 C CA -1.158 57.980 59.018 0.200 0.000 1.783 38 C CB -1.626 26.253 27.740 0.233 0.000 2.416 38 C HN 0.767 nan 8.230 nan 0.000 0.558 39 D N -0.191 120.291 120.400 0.136 0.000 2.344 39 D HA 0.280 4.911 4.640 -0.014 0.000 0.239 39 D C -2.253 174.107 176.300 0.100 0.000 1.064 39 D CA -2.307 51.749 54.000 0.093 0.000 0.829 39 D CB 1.383 42.197 40.800 0.023 0.000 1.129 39 D HN -0.073 nan 8.370 nan 0.000 0.506 40 P HA -0.177 nan 4.420 nan 0.000 0.216 40 P C -0.329 177.003 177.300 0.053 0.000 1.154 40 P CA 1.541 64.704 63.100 0.106 0.000 0.865 40 P CB 0.102 31.874 31.700 0.121 0.000 0.789 41 K N 0.286 120.706 120.400 0.034 0.000 2.150 41 K HA 0.446 4.758 4.320 -0.014 0.000 0.261 41 K C -0.048 176.558 176.600 0.011 0.000 1.127 41 K CA -0.352 55.944 56.287 0.014 0.000 0.989 41 K CB 0.008 32.510 32.500 0.002 0.000 1.475 41 K HN -0.055 nan 8.250 nan 0.000 0.391 42 A N 3.747 126.575 122.820 0.014 0.000 2.545 42 A HA 0.031 4.343 4.320 -0.014 0.000 0.297 42 A C 0.202 177.783 177.584 -0.005 0.000 1.340 42 A CA -0.140 51.903 52.037 0.010 0.000 1.016 42 A CB -0.268 18.738 19.000 0.010 0.000 1.122 42 A HN 0.824 nan 8.150 nan 0.000 0.537 43 D N 0.970 121.363 120.400 -0.012 0.000 2.567 43 D HA -0.021 4.611 4.640 -0.014 0.000 0.268 43 D C 0.320 176.598 176.300 -0.037 0.000 1.448 43 D CA 0.348 54.333 54.000 -0.025 0.000 0.811 43 D CB -0.649 40.136 40.800 -0.027 0.000 1.192 43 D HN 0.308 nan 8.370 nan 0.000 0.488 44 S N 0.118 115.799 115.700 -0.032 0.000 2.603 44 S HA -0.018 4.443 4.470 -0.014 0.000 0.229 44 S C 1.473 176.036 174.600 -0.061 0.000 0.972 44 S CA 1.232 59.406 58.200 -0.043 0.000 0.935 44 S CB -0.193 62.993 63.200 -0.023 0.000 0.769 44 S HN 0.592 nan 8.310 nan 0.000 0.536 45 T N -1.949 112.567 114.554 -0.063 0.000 3.130 45 T HA 0.268 4.610 4.350 -0.014 0.000 0.288 45 T C 1.144 175.784 174.700 -0.100 0.000 0.936 45 T CA -0.574 61.478 62.100 -0.081 0.000 0.897 45 T CB 0.063 68.892 68.868 -0.064 0.000 1.178 45 T HN 0.177 nan 8.240 nan 0.000 0.543 46 R N 0.945 121.392 120.500 -0.088 0.000 2.148 46 R HA 0.261 4.593 4.340 -0.014 0.000 0.227 46 R C 1.905 178.134 176.300 -0.119 0.000 1.103 46 R CA 1.041 57.089 56.100 -0.087 0.000 0.983 46 R CB -0.534 29.730 30.300 -0.059 0.000 0.874 46 R HN 0.360 nan 8.270 nan 0.000 0.451 47 L N 0.221 121.366 121.223 -0.131 0.000 2.240 47 L HA -0.042 4.289 4.340 -0.014 0.000 0.211 47 L C 1.990 178.725 176.870 -0.225 0.000 1.106 47 L CA 0.555 55.310 54.840 -0.141 0.000 0.793 47 L CB -0.202 41.770 42.059 -0.144 0.000 0.927 47 L HN 0.159 nan 8.230 nan 0.000 0.446 48 I N -0.375 120.049 120.570 -0.243 0.000 2.585 48 I HA -0.112 4.050 4.170 -0.014 0.000 0.254 48 I C 2.226 178.074 176.117 -0.448 0.000 1.129 48 I CA 1.200 62.353 61.300 -0.244 0.000 1.455 48 I CB -0.339 37.586 38.000 -0.126 0.000 1.111 48 I HN 0.237 nan 8.210 nan 0.000 0.433 49 L N -0.369 120.628 121.223 -0.377 0.000 2.446 49 L HA 0.007 4.339 4.340 -0.014 0.000 0.219 49 L C 0.220 176.874 176.870 -0.360 0.000 1.116 49 L CA 0.350 54.994 54.840 -0.327 0.000 0.844 49 L CB -0.443 41.532 42.059 -0.140 0.000 0.970 49 L HN 0.396 nan 8.230 nan 0.000 0.457 50 H N -1.547 117.517 119.070 -0.011 0.000 2.826 50 H HA -0.146 4.402 4.556 -0.014 0.000 0.306 50 H C 0.387 175.705 175.328 -0.016 0.000 1.235 50 H CA 0.269 56.308 56.048 -0.015 0.000 1.150 50 H CB -1.832 27.929 29.762 -0.001 0.000 1.409 50 H HN 0.169 nan 8.280 nan 0.000 0.420 51 S N -0.500 115.205 115.700 0.007 0.000 2.565 51 S HA 0.282 4.743 4.470 -0.014 0.000 0.290 51 S C 1.374 175.971 174.600 -0.005 0.000 1.150 51 S CA -0.919 57.280 58.200 -0.001 0.000 1.058 51 S CB 1.204 64.388 63.200 -0.028 0.000 1.032 51 S HN 0.414 nan 8.310 nan 0.000 0.510 52 K N 1.593 121.991 120.400 -0.003 0.000 2.155 52 K HA 0.222 4.534 4.320 -0.014 0.000 0.203 52 K C 0.420 177.011 176.600 -0.014 0.000 1.052 52 K CA 0.769 57.052 56.287 -0.007 0.000 0.948 52 K CB 0.025 32.522 32.500 -0.005 0.000 0.728 52 K HN 0.618 nan 8.250 nan 0.000 0.448 53 A N 0.832 123.643 122.820 -0.015 0.000 2.571 53 A HA 0.167 4.478 4.320 -0.014 0.000 0.296 53 A C -1.902 175.670 177.584 -0.020 0.000 1.005 53 A CA -0.818 51.208 52.037 -0.019 0.000 0.682 53 A CB 0.864 19.854 19.000 -0.016 0.000 1.292 53 A HN 0.085 nan 8.150 nan 0.000 0.420 54 Q N 1.557 121.343 119.800 -0.023 0.000 2.307 54 Q HA 0.359 4.691 4.340 -0.014 0.000 0.262 54 Q C -0.658 175.327 176.000 -0.024 0.000 0.961 54 Q CA -0.714 55.074 55.803 -0.024 0.000 0.882 54 Q CB 0.887 29.608 28.738 -0.028 0.000 1.264 54 Q HN 0.777 nan 8.270 nan 0.000 0.446 55 N N 2.785 121.470 118.700 -0.025 0.000 2.447 55 N HA -0.000 4.731 4.740 -0.014 0.000 0.263 55 N C -0.269 175.215 175.510 -0.043 0.000 1.226 55 N CA 0.613 53.644 53.050 -0.032 0.000 0.906 55 N CB 0.875 39.343 38.487 -0.032 0.000 1.060 55 N HN 0.674 nan 8.380 nan 0.000 0.468 56 T N -0.547 113.979 114.554 -0.047 0.000 2.874 56 T HA 0.329 4.670 4.350 -0.014 0.000 0.281 56 T C 1.851 176.490 174.700 -0.102 0.000 0.994 56 T CA -0.720 61.345 62.100 -0.058 0.000 1.015 56 T CB 0.864 69.709 68.868 -0.037 0.000 1.028 56 T HN 0.326 nan 8.240 nan 0.000 0.523 57 I N 0.336 120.824 120.570 -0.137 0.000 2.252 57 I HA -0.091 4.071 4.170 -0.014 0.000 0.245 57 I C 2.123 178.136 176.117 -0.173 0.000 1.102 57 I CA 1.067 62.221 61.300 -0.243 0.000 1.385 57 I CB -0.181 37.643 38.000 -0.294 0.000 1.064 57 I HN 0.550 nan 8.210 nan 0.000 0.414 58 M N 0.024 119.562 119.600 -0.104 0.000 2.639 58 M HA -0.012 4.460 4.480 -0.014 0.000 0.220 58 M C 1.325 177.592 176.300 -0.055 0.000 1.155 58 M CA 1.039 56.297 55.300 -0.070 0.000 1.003 58 M CB -0.775 31.798 32.600 -0.045 0.000 1.725 58 M HN 0.348 nan 8.290 nan 0.000 0.489 59 E N -0.520 119.641 120.200 -0.064 0.000 2.505 59 E HA 0.156 4.498 4.350 -0.014 0.000 0.212 59 E C 1.448 178.015 176.600 -0.055 0.000 0.825 59 E CA 0.028 56.399 56.400 -0.048 0.000 1.333 59 E CB 0.657 30.334 29.700 -0.038 0.000 1.319 59 E HN 0.349 nan 8.360 nan 0.000 0.658 60 M N 0.432 119.984 119.600 -0.079 0.000 2.561 60 M HA 0.204 4.675 4.480 -0.014 0.000 0.238 60 M C 1.641 177.891 176.300 -0.083 0.000 1.131 60 M CA 0.293 55.545 55.300 -0.079 0.000 1.046 60 M CB 0.637 33.176 32.600 -0.101 0.000 1.532 60 M HN 0.141 nan 8.290 nan 0.000 0.497 61 A N 0.388 123.157 122.820 -0.085 0.000 1.884 61 A HA 0.264 4.576 4.320 -0.014 0.000 0.212 61 A C 2.239 179.799 177.584 -0.039 0.000 1.265 61 A CA 1.064 53.059 52.037 -0.069 0.000 0.626 61 A CB -0.813 18.142 19.000 -0.075 0.000 0.943 61 A HN 0.381 nan 8.150 nan 0.000 0.466 62 A N -0.218 122.581 122.820 -0.035 0.000 2.019 62 A HA -0.160 4.151 4.320 -0.014 0.000 0.219 62 A C 1.941 179.513 177.584 -0.019 0.000 1.164 62 A CA 1.832 53.855 52.037 -0.023 0.000 0.644 62 A CB -0.519 18.468 19.000 -0.021 0.000 0.805 62 A HN 0.694 nan 8.150 nan 0.000 0.449 63 E N -0.123 120.062 120.200 -0.024 0.000 2.028 63 E HA -0.088 4.254 4.350 -0.014 0.000 0.191 63 E C 1.723 178.314 176.600 -0.015 0.000 0.988 63 E CA 1.048 57.437 56.400 -0.019 0.000 0.799 63 E CB -0.188 29.498 29.700 -0.024 0.000 0.755 63 E HN 0.515 nan 8.360 nan 0.000 0.447 64 A N 0.266 123.076 122.820 -0.017 0.000 2.307 64 A HA 0.318 4.629 4.320 -0.014 0.000 0.218 64 A C 1.020 178.601 177.584 -0.006 0.000 1.228 64 A CA 0.555 52.586 52.037 -0.010 0.000 0.857 64 A CB -0.288 18.706 19.000 -0.009 0.000 0.897 64 A HN 0.353 nan 8.150 nan 0.000 0.495 65 G N 1.445 110.239 108.800 -0.009 0.000 2.195 65 G HA2 -0.133 3.819 3.960 -0.014 0.000 0.256 65 G HA3 -0.133 3.819 3.960 -0.014 0.000 0.256 65 G C 0.316 175.216 174.900 0.000 0.000 0.817 65 G CA 0.707 45.804 45.100 -0.005 0.000 1.235 65 G HN 1.340 nan 8.290 nan 0.000 0.358 66 T N -2.218 112.336 114.554 -0.000 0.000 2.937 66 T HA 0.779 5.121 4.350 -0.014 0.000 0.283 66 T C 1.016 175.726 174.700 0.016 0.000 1.012 66 T CA -0.089 62.017 62.100 0.011 0.000 0.997 66 T CB 2.491 71.368 68.868 0.015 0.000 1.136 66 T HN 0.654 nan 8.240 nan 0.000 0.551 67 V N -0.160 119.770 119.914 0.027 0.000 3.141 67 V HA 0.338 4.449 4.120 -0.014 0.000 0.225 67 V C 0.433 176.555 176.094 0.047 0.000 1.352 67 V CA 0.259 62.577 62.300 0.029 0.000 1.316 67 V CB -0.281 31.556 31.823 0.023 0.000 1.126 67 V HN 1.082 nan 8.190 nan 0.000 0.493 68 E N 0.331 120.564 120.200 0.055 0.000 3.914 68 E HA 0.241 4.583 4.350 -0.014 0.000 0.241 68 E C -1.534 175.111 176.600 0.074 0.000 1.127 68 E CA -0.133 56.310 56.400 0.072 0.000 1.369 68 E CB 0.006 29.734 29.700 0.048 0.000 1.231 68 E HN 0.440 nan 8.360 nan 0.000 0.396 69 D N 1.464 121.915 120.400 0.085 0.000 2.992 69 D HA 0.198 4.830 4.640 -0.014 0.000 0.372 69 D C -0.756 175.593 176.300 0.082 0.000 1.374 69 D CA -0.229 53.813 54.000 0.070 0.000 0.769 69 D CB 1.153 41.978 40.800 0.041 0.000 1.215 69 D HN 0.210 nan 8.370 nan 0.000 0.473 70 L N 0.216 121.529 121.223 0.149 0.000 2.327 70 L HA 0.518 4.850 4.340 -0.014 0.000 0.258 70 L C -0.842 176.208 176.870 0.300 0.000 1.024 70 L CA -0.512 54.424 54.840 0.160 0.000 0.825 70 L CB 2.782 44.869 42.059 0.047 0.000 1.386 70 L HN -0.132 nan 8.230 nan 0.000 0.417 71 E N 1.829 122.176 120.200 0.246 0.000 2.249 71 E HA 0.288 4.630 4.350 -0.014 0.000 0.263 71 E C 0.087 176.923 176.600 0.394 0.000 0.950 71 E CA -0.629 55.920 56.400 0.248 0.000 0.827 71 E CB 1.670 31.441 29.700 0.117 0.000 1.220 71 E HN 0.808 nan 8.360 nan 0.000 0.411 72 L N 1.466 122.846 121.223 0.262 0.000 2.027 72 L HA -0.094 4.238 4.340 -0.014 0.000 0.206 72 L C 1.870 178.839 176.870 0.165 0.000 1.074 72 L CA 1.133 56.119 54.840 0.245 0.000 0.745 72 L CB -0.124 41.963 42.059 0.048 0.000 0.898 72 L HN 0.633 nan 8.230 nan 0.000 0.433 73 E N -0.119 120.137 120.200 0.092 0.000 2.516 73 E HA -0.140 4.201 4.350 -0.014 0.000 0.199 73 E C 0.944 177.573 176.600 0.048 0.000 1.069 73 E CA 0.385 56.819 56.400 0.056 0.000 0.876 73 E CB -0.037 29.683 29.700 0.034 0.000 0.843 73 E HN 0.473 nan 8.360 nan 0.000 0.530 74 D N -0.568 119.871 120.400 0.065 0.000 2.349 74 D HA -0.043 4.588 4.640 -0.014 0.000 0.215 74 D C 1.551 177.853 176.300 0.004 0.000 1.016 74 D CA 0.509 54.527 54.000 0.031 0.000 0.870 74 D CB 0.946 41.764 40.800 0.030 0.000 0.917 74 D HN 0.166 nan 8.370 nan 0.000 0.524 75 V N -2.161 117.768 119.914 0.025 0.000 3.332 75 V HA 0.250 4.361 4.120 -0.014 0.000 0.263 75 V C 0.204 176.311 176.094 0.022 0.000 1.562 75 V CA -0.389 61.907 62.300 -0.006 0.000 1.040 75 V CB 0.562 32.336 31.823 -0.081 0.000 0.857 75 V HN -0.088 nan 8.190 nan 0.000 0.428 76 L N 2.700 123.952 121.223 0.049 0.000 2.297 76 L HA 0.636 4.967 4.340 -0.014 0.000 0.277 76 L C -0.349 176.526 176.870 0.008 0.000 1.040 76 L CA -0.039 54.817 54.840 0.027 0.000 0.867 76 L CB 0.555 42.634 42.059 0.034 0.000 1.244 76 L HN 0.093 nan 8.230 nan 0.000 0.433 77 K N 3.548 123.945 120.400 -0.004 0.000 2.156 77 K HA 0.761 5.072 4.320 -0.014 0.000 0.254 77 K C -0.521 176.068 176.600 -0.017 0.000 0.950 77 K CA -0.659 55.623 56.287 -0.008 0.000 0.849 77 K CB 2.090 34.584 32.500 -0.009 0.000 1.100 77 K HN 0.634 nan 8.250 nan 0.000 0.434 78 A N 1.372 124.184 122.820 -0.014 0.000 2.286 78 A HA 0.753 5.064 4.320 -0.014 0.000 0.286 78 A C 0.311 177.883 177.584 -0.019 0.000 1.097 78 A CA 0.092 52.117 52.037 -0.019 0.000 0.821 78 A CB 1.012 20.002 19.000 -0.017 0.000 1.076 78 A HN 0.802 nan 8.150 nan 0.000 0.490 79 G N -1.212 107.574 108.800 -0.024 0.000 3.039 79 G HA2 0.431 4.383 3.960 -0.014 0.000 0.202 79 G HA3 0.431 4.383 3.960 -0.014 0.000 0.202 79 G C -0.732 174.185 174.900 0.029 0.000 1.151 79 G CA -0.439 44.651 45.100 -0.017 0.000 0.836 79 G HN 0.871 nan 8.290 nan 0.000 0.598 80 Y N 1.400 121.677 120.300 -0.039 0.000 2.811 80 Y HA 0.285 4.826 4.550 -0.015 0.000 0.334 80 Y C 1.462 177.356 175.900 -0.010 0.000 1.247 80 Y CA 1.605 59.717 58.100 0.019 0.000 1.526 80 Y CB 0.521 38.992 38.460 0.017 0.000 1.284 80 Y HN 1.501 nan 8.280 nan 0.000 0.586 81 G N 3.364 111.662 108.800 -0.838 0.000 2.212 81 G HA2 -0.159 3.792 3.960 -0.014 0.000 0.267 81 G HA3 -0.159 3.792 3.960 -0.014 0.000 0.267 81 G C 0.914 175.660 174.900 -0.256 0.000 1.002 81 G CA 0.785 45.492 45.100 -0.655 0.000 0.729 81 G HN 2.218 nan 8.290 nan 0.000 0.517 82 G N -2.653 106.049 108.800 -0.164 0.000 2.176 82 G HA2 -0.007 3.945 3.960 -0.014 0.000 0.252 82 G HA3 -0.007 3.945 3.960 -0.014 0.000 0.252 82 G C 0.376 175.246 174.900 -0.050 0.000 1.024 82 G CA 0.469 45.519 45.100 -0.083 0.000 0.755 82 G HN 1.596 nan 8.290 nan 0.000 0.507 83 V N 0.421 120.310 119.914 -0.042 0.000 2.583 83 V HA 0.336 4.447 4.120 -0.014 0.000 0.287 83 V C 0.839 176.919 176.094 -0.024 0.000 1.051 83 V CA 0.007 62.296 62.300 -0.019 0.000 1.010 83 V CB 1.437 33.255 31.823 -0.007 0.000 0.988 83 V HN 0.341 nan 8.190 nan 0.000 0.478 84 K N 3.468 123.856 120.400 -0.021 0.000 2.183 84 K HA 0.542 4.853 4.320 -0.014 0.000 0.274 84 K C -1.084 175.496 176.600 -0.034 0.000 1.009 84 K CA -0.396 55.874 56.287 -0.029 0.000 0.888 84 K CB 1.245 33.725 32.500 -0.034 0.000 1.078 84 K HN 0.632 nan 8.250 nan 0.000 0.459 85 C N 2.895 122.175 119.300 -0.033 0.000 2.379 85 C HA 0.581 5.033 4.460 -0.014 0.000 0.323 85 C C -0.205 174.772 174.990 -0.022 0.000 1.262 85 C CA -0.844 58.154 59.018 -0.034 0.000 1.581 85 C CB 0.705 28.418 27.740 -0.045 0.000 2.221 85 C HN 0.511 nan 8.230 nan 0.000 0.497 86 V N 2.962 122.867 119.914 -0.015 0.000 2.656 86 V HA 0.582 4.693 4.120 -0.014 0.000 0.307 86 V C -0.532 175.565 176.094 0.005 0.000 1.051 86 V CA -0.513 61.788 62.300 0.002 0.000 0.893 86 V CB 1.829 33.667 31.823 0.025 0.000 0.999 86 V HN 0.751 nan 8.190 nan 0.000 0.426 87 E N 1.324 121.522 120.200 -0.003 0.000 2.221 87 E HA 0.757 5.099 4.350 -0.014 0.000 0.268 87 E C -0.297 176.303 176.600 -0.001 0.000 0.933 87 E CA -0.250 56.151 56.400 0.002 0.000 0.809 87 E CB 2.545 32.239 29.700 -0.011 0.000 1.190 87 E HN 0.761 nan 8.360 nan 0.000 0.406 88 S N -0.394 115.316 115.700 0.016 0.000 4.585 88 S HA 0.380 4.841 4.470 -0.014 0.000 0.155 88 S C 1.156 175.764 174.600 0.013 0.000 0.954 88 S CA 0.028 58.233 58.200 0.009 0.000 1.213 88 S CB -0.623 62.603 63.200 0.044 0.000 1.901 88 S HN 0.681 nan 8.310 nan 0.000 0.805 89 G N 2.074 110.902 108.800 0.046 0.000 2.690 89 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.362 89 G HA3 -0.292 3.660 3.960 -0.014 0.000 0.362 89 G C 0.567 175.490 174.900 0.037 0.000 1.132 89 G CA 0.612 45.752 45.100 0.067 0.000 0.922 89 G HN 1.319 nan 8.290 nan 0.000 0.595 90 G N 1.398 110.220 108.800 0.036 0.000 2.313 90 G HA2 0.452 4.404 3.960 -0.014 0.000 0.250 90 G HA3 0.452 4.404 3.960 -0.014 0.000 0.250 90 G C -0.293 174.609 174.900 0.004 0.000 1.281 90 G CA 0.363 45.477 45.100 0.025 0.000 0.917 90 G HN 0.555 nan 8.290 nan 0.000 0.501 91 P HA -0.160 nan 4.420 nan 0.000 0.218 91 P C 0.417 177.715 177.300 -0.003 0.000 1.146 91 P CA 0.720 63.817 63.100 -0.004 0.000 0.813 91 P CB 0.187 31.886 31.700 -0.001 0.000 0.778 92 E N 0.851 121.052 120.200 0.002 0.000 2.729 92 E HA -0.077 4.264 4.350 -0.014 0.000 0.246 92 E C -1.408 175.188 176.600 -0.005 0.000 0.984 92 E CA -0.699 55.702 56.400 0.000 0.000 0.951 92 E CB -0.002 29.700 29.700 0.004 0.000 0.914 92 E HN 0.309 nan 8.360 nan 0.000 0.509 93 P HA -0.037 nan 4.420 nan 0.000 0.222 93 P C 0.614 177.912 177.300 -0.003 0.000 1.153 93 P CA 0.473 63.570 63.100 -0.004 0.000 0.798 93 P CB 0.274 31.971 31.700 -0.005 0.000 0.796 94 G N 0.355 109.152 108.800 -0.005 0.000 2.750 94 G HA2 0.283 4.235 3.960 -0.014 0.000 0.250 94 G HA3 0.283 4.235 3.960 -0.014 0.000 0.250 94 G C 0.301 175.200 174.900 -0.002 0.000 1.230 94 G CA -0.237 44.860 45.100 -0.004 0.000 0.883 94 G HN 0.127 nan 8.290 nan 0.000 0.573 95 V N -1.246 118.667 119.914 -0.001 0.000 3.556 95 V HA 0.940 5.052 4.120 -0.014 0.000 0.292 95 V C 1.257 177.351 176.094 0.000 0.000 1.030 95 V CA 0.442 62.742 62.300 0.001 0.000 1.009 95 V CB 0.317 32.141 31.823 0.001 0.000 1.242 95 V HN 2.379 nan 8.190 nan 0.000 0.431 96 G N -1.600 107.202 108.800 0.002 0.000 2.443 96 G HA2 -0.076 3.876 3.960 -0.014 0.000 0.209 96 G HA3 -0.076 3.876 3.960 -0.014 0.000 0.209 96 G C -0.329 174.574 174.900 0.006 0.000 1.176 96 G CA -0.010 45.090 45.100 0.000 0.000 1.074 96 G HN 1.765 nan 8.290 nan 0.000 0.577 97 C N -0.021 119.278 119.300 -0.002 0.000 2.719 97 C HA 0.899 5.351 4.460 -0.014 0.000 0.327 97 C C 1.670 176.652 174.990 -0.012 0.000 1.238 97 C CA 0.634 59.655 59.018 0.005 0.000 1.727 97 C CB 1.135 28.874 27.740 -0.003 0.000 2.256 97 C HN 2.155 nan 8.230 nan 0.000 0.489 98 A N 1.423 124.249 122.820 0.011 0.000 2.252 98 A HA 0.333 4.644 4.320 -0.014 0.000 0.213 98 A C 1.775 179.247 177.584 -0.188 0.000 1.188 98 A CA 1.082 53.117 52.037 -0.002 0.000 0.863 98 A CB -0.628 18.441 19.000 0.114 0.000 0.893 98 A HN 1.329 nan 8.150 nan 0.000 0.495 99 G N -0.002 108.563 108.800 -0.392 0.000 2.408 99 G HA2 -0.208 3.743 3.960 -0.014 0.000 0.217 99 G HA3 -0.208 3.743 3.960 -0.014 0.000 0.217 99 G C 1.662 176.181 174.900 -0.635 0.000 1.150 99 G CA 0.931 45.362 45.100 -1.116 0.000 0.776 99 G HN 0.486 nan 8.290 nan 0.000 0.542 100 R N 0.026 120.342 120.500 -0.307 0.000 2.153 100 R HA 0.027 4.359 4.340 -0.014 0.000 0.218 100 R C 2.637 178.851 176.300 -0.143 0.000 1.072 100 R CA 0.830 56.821 56.100 -0.183 0.000 0.990 100 R CB -0.341 29.895 30.300 -0.107 0.000 0.889 100 R HN 0.319 nan 8.270 nan 0.000 0.452 101 G N -0.605 108.111 108.800 -0.141 0.000 2.708 101 G HA2 -0.106 3.845 3.960 -0.014 0.000 0.210 101 G HA3 -0.106 3.845 3.960 -0.014 0.000 0.210 101 G C 1.058 175.916 174.900 -0.070 0.000 1.141 101 G CA 0.331 45.380 45.100 -0.084 0.000 0.788 101 G HN 0.174 nan 8.290 nan 0.000 0.531 102 V N 0.405 120.245 119.914 -0.123 0.000 2.825 102 V HA 0.099 4.210 4.120 -0.014 0.000 0.246 102 V C 2.537 178.613 176.094 -0.031 0.000 1.068 102 V CA 0.617 62.878 62.300 -0.065 0.000 1.088 102 V CB -0.021 31.718 31.823 -0.141 0.000 0.733 102 V HN 0.382 nan 8.190 nan 0.000 0.468 103 I N -0.032 120.500 120.570 -0.063 0.000 2.400 103 I HA -0.092 4.069 4.170 -0.014 0.000 0.248 103 I C 1.990 178.115 176.117 0.012 0.000 1.109 103 I CA 1.461 62.746 61.300 -0.025 0.000 1.425 103 I CB -0.292 37.681 38.000 -0.045 0.000 1.094 103 I HN 0.240 nan 8.210 nan 0.000 0.425 104 T N 0.538 115.093 114.554 0.001 0.000 3.535 104 T HA 0.472 4.814 4.350 -0.014 0.000 0.238 104 T C 0.505 175.233 174.700 0.047 0.000 0.909 104 T CA 0.666 62.783 62.100 0.028 0.000 0.928 104 T CB -0.362 68.507 68.868 0.002 0.000 1.134 104 T HN 0.430 nan 8.240 nan 0.000 0.627 105 A N 1.052 123.926 122.820 0.089 0.000 1.535 105 A HA 0.252 4.563 4.320 -0.014 0.000 0.215 105 A C 1.391 179.110 177.584 0.225 0.000 1.813 105 A CA 0.390 52.498 52.037 0.119 0.000 1.373 105 A CB -0.495 18.541 19.000 0.059 0.000 1.304 105 A HN 0.614 nan 8.150 nan 0.000 0.391 106 I N -0.544 120.143 120.570 0.196 0.000 2.928 106 I HA 0.077 4.238 4.170 -0.014 0.000 0.266 106 I C 1.146 177.406 176.117 0.239 0.000 1.234 106 I CA 1.862 63.320 61.300 0.263 0.000 1.483 106 I CB -0.285 37.870 38.000 0.260 0.000 1.097 106 I HN 0.147 nan 8.210 nan 0.000 0.455 107 N N 1.201 120.006 118.700 0.176 0.000 2.171 107 N HA -0.131 4.601 4.740 -0.014 0.000 0.184 107 N C 1.610 177.214 175.510 0.158 0.000 1.021 107 N CA 1.656 54.788 53.050 0.136 0.000 0.854 107 N CB -0.672 37.873 38.487 0.097 0.000 0.994 107 N HN 0.565 nan 8.380 nan 0.000 0.426 108 F N 1.685 121.670 119.950 0.059 0.000 2.091 108 F HA -0.125 4.391 4.527 -0.017 0.000 0.299 108 F C 1.841 177.679 175.800 0.063 0.000 1.103 108 F CA 1.327 59.356 58.000 0.048 0.000 1.228 108 F CB -0.381 38.640 39.000 0.034 0.000 0.984 108 F HN -0.043 nan 8.300 nan 0.000 0.477 109 L N 0.116 121.434 121.223 0.158 0.000 2.083 109 L HA -0.200 4.131 4.340 -0.014 0.000 0.209 109 L C 2.485 179.392 176.870 0.062 0.000 1.083 109 L CA 1.678 56.544 54.840 0.043 0.000 0.752 109 L CB -0.799 41.357 42.059 0.163 0.000 0.899 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 E N -0.065 120.260 120.200 0.210 0.000 2.047 110 E HA -0.228 4.113 4.350 -0.014 0.000 0.191 110 E C 2.059 178.693 176.600 0.056 0.000 0.987 110 E CA 1.101 57.632 56.400 0.218 0.000 0.799 110 E CB 0.021 29.800 29.700 0.132 0.000 0.752 110 E HN 0.357 nan 8.360 nan 0.000 0.449 111 E N 0.543 120.730 120.200 -0.022 0.000 2.268 111 E HA -0.116 4.225 4.350 -0.014 0.000 0.195 111 E C 1.587 178.098 176.600 -0.148 0.000 0.995 111 E CA 0.637 56.994 56.400 -0.071 0.000 0.836 111 E CB 0.147 29.807 29.700 -0.067 0.000 0.763 111 E HN 0.120 nan 8.360 nan 0.000 0.491 112 E N -0.956 119.084 120.200 -0.266 0.000 2.442 112 E HA 0.083 4.424 4.350 -0.014 0.000 0.195 112 E C 0.721 177.218 176.600 -0.172 0.000 1.030 112 E CA 0.676 56.878 56.400 -0.331 0.000 0.869 112 E CB 0.482 29.773 29.700 -0.682 0.000 0.857 112 E HN 0.255 nan 8.360 nan 0.000 0.505 113 G N 1.215 109.965 108.800 -0.083 0.000 2.212 113 G HA2 -0.289 3.663 3.960 -0.014 0.000 0.255 113 G HA3 -0.289 3.663 3.960 -0.014 0.000 0.255 113 G C 0.851 175.731 174.900 -0.034 0.000 1.062 113 G CA 0.451 45.541 45.100 -0.018 0.000 0.815 113 G HN 0.375 nan 8.290 nan 0.000 0.497 114 A N -0.989 121.772 122.820 -0.098 0.000 2.208 114 A HA 0.442 4.753 4.320 -0.014 0.000 0.209 114 A C 1.287 178.726 177.584 -0.243 0.000 1.161 114 A CA 1.026 52.947 52.037 -0.193 0.000 0.782 114 A CB -0.097 18.732 19.000 -0.284 0.000 0.816 114 A HN 0.703 nan 8.150 nan 0.000 0.477 115 Y N 2.157 122.457 120.300 0.001 0.000 2.547 115 Y HA 0.095 4.638 4.550 -0.013 0.000 0.325 115 Y C 0.983 176.881 175.900 -0.003 0.000 1.165 115 Y CA -0.278 57.826 58.100 0.006 0.000 1.300 115 Y CB -0.568 37.902 38.460 0.016 0.000 1.126 115 Y HN 0.553 nan 8.280 nan 0.000 0.513 116 E N 0.543 120.790 120.200 0.078 0.000 2.521 116 E HA -0.178 4.163 4.350 -0.014 0.000 0.270 116 E C 0.589 177.214 176.600 0.041 0.000 1.082 116 E CA 0.507 56.934 56.400 0.046 0.000 0.997 116 E CB 0.635 30.343 29.700 0.013 0.000 0.990 116 E HN 0.559 nan 8.360 nan 0.000 0.458 117 D N 2.196 122.612 120.400 0.025 0.000 2.157 117 D HA -0.310 4.322 4.640 -0.014 0.000 0.191 117 D C 0.889 177.193 176.300 0.008 0.000 1.004 117 D CA 1.778 55.787 54.000 0.015 0.000 0.854 117 D CB -0.341 40.463 40.800 0.007 0.000 0.936 117 D HN 0.564 nan 8.370 nan 0.000 0.446 118 D N -0.174 120.230 120.400 0.007 0.000 2.325 118 D HA 0.054 4.686 4.640 -0.014 0.000 0.225 118 D C 0.067 176.371 176.300 0.007 0.000 1.096 118 D CA -0.384 53.618 54.000 0.003 0.000 0.844 118 D CB 0.055 40.858 40.800 0.004 0.000 0.925 118 D HN 0.055 nan 8.370 nan 0.000 0.513 119 L N 1.649 122.881 121.223 0.015 0.000 2.500 119 L HA 0.003 4.334 4.340 -0.014 0.000 0.272 119 L C 1.242 178.106 176.870 -0.010 0.000 1.149 119 L CA 0.535 55.391 54.840 0.027 0.000 0.897 119 L CB 0.727 42.813 42.059 0.045 0.000 1.178 119 L HN -0.087 nan 8.230 nan 0.000 0.473 120 D N 3.873 124.264 120.400 -0.014 0.000 2.216 120 D HA 0.025 4.657 4.640 -0.014 0.000 0.208 120 D C -0.295 175.716 176.300 -0.482 0.000 0.960 120 D CA 1.256 55.138 54.000 -0.198 0.000 0.861 120 D CB 0.367 41.132 40.800 -0.058 0.000 0.985 120 D HN 0.282 nan 8.370 nan 0.000 0.493 121 F N 0.090 120.082 119.950 0.071 0.000 2.581 121 F HA 0.312 4.830 4.527 -0.015 0.000 0.311 121 F C -0.487 175.335 175.800 0.037 0.000 1.113 121 F CA -0.978 57.057 58.000 0.058 0.000 0.935 121 F CB 2.252 41.385 39.000 0.221 0.000 1.232 121 F HN -0.434 nan 8.300 nan 0.000 0.445 122 V N 3.481 123.455 119.914 0.100 0.000 2.495 122 V HA 0.461 4.573 4.120 -0.014 0.000 0.298 122 V C -0.954 174.956 176.094 -0.307 0.000 1.031 122 V CA -0.884 61.386 62.300 -0.050 0.000 0.871 122 V CB 1.787 33.585 31.823 -0.041 0.000 0.988 122 V HN 0.525 nan 8.190 nan 0.000 0.432 123 F N 3.648 123.456 119.950 -0.236 0.000 2.482 123 F HA 0.607 5.126 4.527 -0.013 0.000 0.331 123 F C -0.567 175.019 175.800 -0.357 0.000 1.115 123 F CA -0.555 57.335 58.000 -0.183 0.000 0.955 123 F CB 1.777 40.727 39.000 -0.082 0.000 1.136 123 F HN 0.374 nan 8.300 nan 0.000 0.452 124 Y N 1.545 121.939 120.300 0.156 0.000 2.369 124 Y HA 0.238 4.784 4.550 -0.007 0.000 0.337 124 Y C -0.210 175.702 175.900 0.020 0.000 0.961 124 Y CA -1.194 56.950 58.100 0.073 0.000 1.186 124 Y CB 0.893 39.364 38.460 0.018 0.000 1.139 124 Y HN 0.399 nan 8.280 nan 0.000 0.494 125 D N 3.795 124.275 120.400 0.134 0.000 2.468 125 D HA 0.358 4.989 4.640 -0.014 0.000 0.218 125 D C -0.495 175.790 176.300 -0.026 0.000 1.155 125 D CA 0.099 54.122 54.000 0.038 0.000 0.924 125 D CB 0.345 41.160 40.800 0.025 0.000 1.029 125 D HN 0.223 nan 8.370 nan 0.000 0.515 129 D N -0.196 120.152 120.400 -0.086 0.000 2.348 129 D HA 0.264 4.895 4.640 -0.014 0.000 0.216 129 D C 1.021 177.287 176.300 -0.056 0.000 0.970 129 D CA 1.546 55.511 54.000 -0.059 0.000 0.889 129 D CB 0.646 41.384 40.800 -0.103 0.000 0.912 129 D HN 0.621 nan 8.370 nan 0.000 0.524 130 V N -3.736 116.159 119.914 -0.032 0.000 3.159 130 V HA 0.522 4.633 4.120 -0.014 0.000 0.308 130 V C -0.565 175.491 176.094 -0.062 0.000 1.190 130 V CA -1.034 61.231 62.300 -0.059 0.000 1.037 130 V CB 2.469 34.284 31.823 -0.013 0.000 1.060 130 V HN -0.307 nan 8.190 nan 0.000 0.437 131 V N 2.031 121.844 119.914 -0.168 0.000 2.233 131 V HA 0.509 4.621 4.120 -0.014 0.000 0.261 131 V C 0.024 176.114 176.094 -0.007 0.000 1.076 131 V CA 0.052 62.251 62.300 -0.168 0.000 1.001 131 V CB 0.040 31.649 31.823 -0.358 0.000 1.206 131 V HN 1.156 nan 8.190 nan 0.000 0.468 132 C N 2.098 121.451 119.300 0.089 0.000 2.888 132 C HA 0.769 5.220 4.460 -0.014 0.000 0.308 132 C C 1.802 176.863 174.990 0.119 0.000 1.213 132 C CA 0.501 59.572 59.018 0.090 0.000 1.461 132 C CB 1.103 28.887 27.740 0.074 0.000 1.934 132 C HN 1.034 nan 8.230 nan 0.000 0.474 133 G N 3.824 112.666 108.800 0.070 0.000 2.812 133 G HA2 -0.329 3.623 3.960 -0.014 0.000 0.366 133 G HA3 -0.329 3.623 3.960 -0.014 0.000 0.366 133 G C 1.381 176.291 174.900 0.017 0.000 1.183 133 G CA 1.354 46.477 45.100 0.038 0.000 1.076 133 G HN 2.072 nan 8.290 nan 0.000 0.750 134 G N -1.064 107.720 108.800 -0.027 0.000 2.572 134 G HA2 0.303 4.254 3.960 -0.014 0.000 0.216 134 G HA3 0.303 4.254 3.960 -0.014 0.000 0.216 134 G C 1.353 176.124 174.900 -0.215 0.000 1.133 134 G CA 0.928 45.931 45.100 -0.161 0.000 0.791 134 G HN 0.505 nan 8.290 nan 0.000 0.538 135 F N 0.045 120.027 119.950 0.053 0.000 2.653 135 F HA 0.430 4.950 4.527 -0.012 0.000 0.304 135 F C 2.134 178.023 175.800 0.149 0.000 1.092 135 F CA 0.072 58.127 58.000 0.092 0.000 1.279 135 F CB 1.013 40.086 39.000 0.120 0.000 1.044 135 F HN 0.190 nan 8.300 nan 0.000 0.564 136 A N -0.578 122.386 122.820 0.239 0.000 2.288 136 A HA 0.091 4.403 4.320 -0.014 0.000 0.216 136 A C 2.044 179.681 177.584 0.088 0.000 1.199 136 A CA 0.116 52.253 52.037 0.167 0.000 0.891 136 A CB -0.138 18.926 19.000 0.106 0.000 0.923 136 A HN 0.157 nan 8.150 nan 0.000 0.500 137 M N 0.923 120.551 119.600 0.046 0.000 2.108 137 M HA -0.042 4.429 4.480 -0.014 0.000 0.261 137 M C -1.317 174.935 176.300 -0.081 0.000 1.066 137 M CA 1.122 56.413 55.300 -0.016 0.000 1.107 137 M CB -1.572 31.007 32.600 -0.035 0.000 1.356 137 M HN 0.135 nan 8.290 nan 0.000 0.406 138 P HA 0.024 nan 4.420 nan 0.000 0.279 138 P C 0.429 177.533 177.300 -0.327 0.000 1.451 138 P CA 0.954 63.787 63.100 -0.446 0.000 0.783 138 P CB -0.546 30.822 31.700 -0.552 0.000 1.490 139 I N -2.951 117.552 120.570 -0.111 0.000 4.162 139 I HA 0.172 4.333 4.170 -0.014 0.000 0.360 139 I C 1.288 177.407 176.117 0.004 0.000 1.252 139 I CA -0.097 61.190 61.300 -0.022 0.000 1.131 139 I CB 0.519 38.563 38.000 0.074 0.000 2.092 139 I HN -0.258 nan 8.210 nan 0.000 0.713 140 R N 0.774 121.268 120.500 -0.009 0.000 1.006 140 R HA 0.182 4.514 4.340 -0.014 0.000 0.064 140 R C 1.730 178.041 176.300 0.018 0.000 0.561 140 R CA 1.102 57.216 56.100 0.023 0.000 2.109 140 R CB -0.046 30.258 30.300 0.007 0.000 0.629 140 R HN 0.308 nan 8.270 nan 0.000 0.779 141 E N 0.546 120.749 120.200 0.005 0.000 1.998 141 E HA -0.181 4.160 4.350 -0.014 0.000 0.196 141 E C 0.501 177.088 176.600 -0.022 0.000 1.003 141 E CA 1.712 58.110 56.400 -0.002 0.000 0.829 141 E CB -0.457 29.236 29.700 -0.011 0.000 0.777 141 E HN 0.425 nan 8.360 nan 0.000 0.460 142 N N 0.814 119.487 118.700 -0.046 0.000 2.410 142 N HA 0.146 4.877 4.740 -0.014 0.000 0.231 142 N C -0.938 174.510 175.510 -0.104 0.000 1.172 142 N CA -0.090 52.914 53.050 -0.077 0.000 0.849 142 N CB 0.293 38.724 38.487 -0.093 0.000 1.116 142 N HN 0.025 nan 8.380 nan 0.000 0.485 143 K N -0.148 120.213 120.400 -0.065 0.000 2.250 143 K HA 0.575 4.887 4.320 -0.014 0.000 0.261 143 K C -0.861 175.733 176.600 -0.009 0.000 1.047 143 K CA -0.917 55.337 56.287 -0.054 0.000 0.884 143 K CB 0.429 32.865 32.500 -0.105 0.000 1.476 143 K HN -0.022 nan 8.250 nan 0.000 0.445 144 A N 1.523 124.356 122.820 0.023 0.000 2.600 144 A HA -0.123 4.188 4.320 -0.014 0.000 0.253 144 A C 0.096 177.690 177.584 0.017 0.000 0.997 144 A CA 0.794 52.867 52.037 0.059 0.000 0.820 144 A CB -0.175 18.879 19.000 0.090 0.000 0.888 144 A HN 0.485 nan 8.150 nan 0.000 0.508 145 Q N 1.201 121.009 119.800 0.014 0.000 2.282 145 Q HA 0.121 4.453 4.340 -0.014 0.000 0.206 145 Q C -0.273 175.702 176.000 -0.040 0.000 0.878 145 Q CA 0.592 56.386 55.803 -0.015 0.000 0.944 145 Q CB 0.776 29.510 28.738 -0.006 0.000 1.100 145 Q HN 0.911 nan 8.270 nan 0.000 0.509 146 E N 0.494 120.674 120.200 -0.033 0.000 2.308 146 E HA 0.559 4.900 4.350 -0.014 0.000 0.275 146 E C -1.121 175.396 176.600 -0.139 0.000 0.890 146 E CA -0.352 55.975 56.400 -0.121 0.000 0.754 146 E CB 2.498 32.177 29.700 -0.034 0.000 1.207 146 E HN -0.029 nan 8.360 nan 0.000 0.426 147 I N 2.902 123.281 120.570 -0.319 0.000 2.512 147 I HA 0.333 4.495 4.170 -0.014 0.000 0.287 147 I C -1.465 174.446 176.117 -0.344 0.000 1.069 147 I CA -0.708 60.508 61.300 -0.140 0.000 1.056 147 I CB 1.214 39.196 38.000 -0.031 0.000 1.229 147 I HN 0.475 nan 8.210 nan 0.000 0.429 148 Y N 6.187 126.593 120.300 0.176 0.000 2.364 148 Y HA 0.582 5.124 4.550 -0.013 0.000 0.340 148 Y C -0.088 175.909 175.900 0.161 0.000 0.975 148 Y CA -0.705 57.484 58.100 0.148 0.000 1.089 148 Y CB 1.867 40.420 38.460 0.156 0.000 1.192 148 Y HN 0.311 nan 8.280 nan 0.000 0.454 149 I N 4.139 124.852 120.570 0.239 0.000 2.339 149 I HA 0.332 4.494 4.170 -0.014 0.000 0.290 149 I C -0.748 175.459 176.117 0.150 0.000 0.994 149 I CA -0.940 60.466 61.300 0.177 0.000 1.191 149 I CB 1.213 39.274 38.000 0.101 0.000 1.343 149 I HN 0.270 nan 8.210 nan 0.000 0.458 150 V N 6.227 126.216 119.914 0.126 0.000 2.432 150 V HA 0.364 4.475 4.120 -0.014 0.000 0.275 150 V C 0.306 176.433 176.094 0.056 0.000 1.043 150 V CA -0.289 62.060 62.300 0.082 0.000 0.925 150 V CB 0.911 32.771 31.823 0.062 0.000 0.985 150 V HN 1.058 nan 8.190 nan 0.000 0.466 151 C N 2.703 122.027 119.300 0.040 0.000 3.236 151 C HA 1.041 5.492 4.460 -0.014 0.000 0.376 151 C C -0.108 174.889 174.990 0.011 0.000 2.349 151 C CA -0.038 58.996 59.018 0.027 0.000 1.235 151 C CB 1.466 29.227 27.740 0.035 0.000 2.754 151 C HN 1.024 nan 8.230 nan 0.000 0.443 152 S N -1.398 114.310 115.700 0.013 0.000 2.655 152 S HA 0.600 5.061 4.470 -0.014 0.000 0.266 152 S C -0.336 174.273 174.600 0.015 0.000 1.149 152 S CA 0.154 58.359 58.200 0.010 0.000 0.818 152 S CB 0.481 63.677 63.200 -0.007 0.000 1.130 152 S HN 2.322 nan 8.310 nan 0.000 0.476 153 G N 0.349 109.161 108.800 0.020 0.000 3.213 153 G HA2 0.460 4.412 3.960 -0.014 0.000 0.263 153 G HA3 0.460 4.412 3.960 -0.014 0.000 0.263 153 G C -0.187 174.723 174.900 0.018 0.000 0.829 153 G CA -0.053 45.050 45.100 0.004 0.000 1.983 153 G HN 0.780 nan 8.290 nan 0.000 0.616 154 E N 1.655 121.869 120.200 0.023 0.000 2.308 154 E HA 0.289 4.631 4.350 -0.014 0.000 0.275 154 E C 1.038 177.665 176.600 0.046 0.000 0.890 154 E CA -0.886 55.534 56.400 0.032 0.000 0.754 154 E CB 1.248 30.965 29.700 0.028 0.000 1.207 154 E HN 0.074 nan 8.360 nan 0.000 0.426 155 M N 2.277 121.908 119.600 0.053 0.000 2.088 155 M HA -0.212 4.260 4.480 -0.014 0.000 0.256 155 M C 1.807 178.181 176.300 0.124 0.000 1.071 155 M CA 1.959 57.301 55.300 0.070 0.000 1.097 155 M CB -0.305 32.330 32.600 0.057 0.000 1.315 155 M HN 0.665 nan 8.290 nan 0.000 0.406 156 M N -0.383 119.291 119.600 0.122 0.000 2.254 156 M HA -0.046 4.425 4.480 -0.014 0.000 0.265 156 M C 2.476 178.833 176.300 0.095 0.000 1.066 156 M CA 1.534 56.926 55.300 0.153 0.000 1.123 156 M CB -1.434 31.225 32.600 0.098 0.000 1.388 156 M HN 0.351 nan 8.290 nan 0.000 0.425 157 A N 0.071 122.928 122.820 0.062 0.000 1.877 157 A HA -0.145 4.166 4.320 -0.014 0.000 0.216 157 A C 2.248 179.863 177.584 0.051 0.000 1.186 157 A CA 1.553 53.612 52.037 0.038 0.000 0.620 157 A CB -0.534 18.483 19.000 0.028 0.000 0.822 157 A HN 0.451 nan 8.150 nan 0.000 0.443 158 M N -2.275 117.368 119.600 0.072 0.000 2.175 158 M HA -0.074 4.398 4.480 -0.014 0.000 0.264 158 M C 2.172 178.551 176.300 0.132 0.000 1.063 158 M CA 1.583 56.930 55.300 0.078 0.000 1.119 158 M CB -0.377 32.260 32.600 0.061 0.000 1.377 158 M HN 0.653 nan 8.290 nan 0.000 0.415 159 Y N 0.571 120.874 120.300 0.004 0.000 2.274 159 Y HA -0.233 4.309 4.550 -0.013 0.000 0.290 159 Y C 2.281 178.181 175.900 -0.000 0.000 1.145 159 Y CA 0.945 59.047 58.100 0.003 0.000 1.203 159 Y CB 0.070 38.533 38.460 0.006 0.000 0.984 159 Y HN 0.209 nan 8.280 nan 0.000 0.533 160 A N 0.381 123.162 122.820 -0.065 0.000 1.969 160 A HA -0.068 4.243 4.320 -0.014 0.000 0.218 160 A C 2.257 179.809 177.584 -0.054 0.000 1.169 160 A CA 1.312 53.268 52.037 -0.135 0.000 0.635 160 A CB -1.076 17.866 19.000 -0.096 0.000 0.810 160 A HN 0.579 nan 8.150 nan 0.000 0.445 161 A N -0.006 122.815 122.820 0.002 0.000 2.014 161 A HA -0.114 4.197 4.320 -0.014 0.000 0.218 161 A C 1.895 179.483 177.584 0.007 0.000 1.163 161 A CA 1.775 53.818 52.037 0.011 0.000 0.652 161 A CB -0.550 18.468 19.000 0.030 0.000 0.808 161 A HN 0.594 nan 8.150 nan 0.000 0.449 162 N N 0.138 118.859 118.700 0.035 0.000 2.251 162 N HA -0.058 4.674 4.740 -0.014 0.000 0.181 162 N C 1.533 177.054 175.510 0.019 0.000 1.019 162 N CA 1.560 54.638 53.050 0.045 0.000 0.862 162 N CB -0.337 38.213 38.487 0.105 0.000 0.992 162 N HN 0.536 nan 8.380 nan 0.000 0.429 163 N N -0.162 118.535 118.700 -0.005 0.000 2.331 163 N HA -0.003 4.729 4.740 -0.014 0.000 0.180 163 N C 1.436 176.897 175.510 -0.080 0.000 1.019 163 N CA 0.601 53.623 53.050 -0.046 0.000 0.881 163 N CB 0.152 38.564 38.487 -0.125 0.000 0.972 163 N HN 0.311 nan 8.380 nan 0.000 0.435 164 I N 0.679 121.188 120.570 -0.102 0.000 2.394 164 I HA -0.184 3.977 4.170 -0.014 0.000 0.251 164 I C 2.057 178.077 176.117 -0.162 0.000 1.136 164 I CA 0.785 61.986 61.300 -0.166 0.000 1.425 164 I CB -0.007 37.893 38.000 -0.166 0.000 1.079 164 I HN 0.015 nan 8.210 nan 0.000 0.425 165 S N 0.462 116.103 115.700 -0.098 0.000 2.406 165 S HA -0.115 4.346 4.470 -0.014 0.000 0.228 165 S C 1.909 176.471 174.600 -0.063 0.000 1.020 165 S CA 1.004 59.155 58.200 -0.082 0.000 0.965 165 S CB -0.072 63.102 63.200 -0.043 0.000 0.798 165 S HN 0.378 nan 8.310 nan 0.000 0.488 166 K N 0.889 121.265 120.400 -0.039 0.000 2.097 166 K HA -0.025 4.286 4.320 -0.014 0.000 0.206 166 K C 2.294 178.881 176.600 -0.023 0.000 1.049 166 K CA 1.121 57.398 56.287 -0.017 0.000 0.933 166 K CB -0.431 32.068 32.500 -0.001 0.000 0.717 166 K HN 0.403 nan 8.250 nan 0.000 0.442 167 G N 1.179 109.947 108.800 -0.054 0.000 2.443 167 G HA2 -0.180 3.771 3.960 -0.014 0.000 0.219 167 G HA3 -0.180 3.771 3.960 -0.014 0.000 0.219 167 G C 1.443 176.309 174.900 -0.057 0.000 1.131 167 G CA 0.455 45.523 45.100 -0.052 0.000 0.775 167 G HN 0.147 nan 8.290 nan 0.000 0.547 168 I N 1.046 121.544 120.570 -0.120 0.000 2.439 168 I HA -0.091 4.070 4.170 -0.014 0.000 0.251 168 I C 2.778 178.809 176.117 -0.144 0.000 1.139 168 I CA 0.814 62.001 61.300 -0.190 0.000 1.438 168 I CB -0.065 37.797 38.000 -0.229 0.000 1.085 168 I HN 0.173 nan 8.210 nan 0.000 0.427 169 V N -1.177 118.722 119.914 -0.025 0.000 2.788 169 V HA -0.063 4.048 4.120 -0.014 0.000 0.251 169 V C 1.855 178.080 176.094 0.219 0.000 1.068 169 V CA 1.096 63.438 62.300 0.070 0.000 1.090 169 V CB -0.603 31.240 31.823 0.034 0.000 0.710 169 V HN 0.297 nan 8.190 nan 0.000 0.467 170 K N 1.144 121.641 120.400 0.161 0.000 2.577 170 K HA 0.185 4.497 4.320 -0.014 0.000 0.210 170 K C 0.166 176.861 176.600 0.159 0.000 1.048 170 K CA -0.662 55.700 56.287 0.126 0.000 1.188 170 K CB -0.238 32.295 32.500 0.056 0.000 0.910 170 K HN 0.740 nan 8.250 nan 0.000 0.483 171 Y N -1.016 119.266 120.300 -0.030 0.000 2.397 171 Y HA 0.368 4.913 4.550 -0.008 0.000 0.335 171 Y C 0.129 176.017 175.900 -0.020 0.000 1.213 171 Y CA -2.086 55.998 58.100 -0.028 0.000 1.391 171 Y CB 0.202 38.643 38.460 -0.033 0.000 1.293 171 Y HN 0.013 nan 8.280 nan 0.000 0.557 172 A N 4.919 127.663 122.820 -0.126 0.000 2.701 172 A HA 0.148 4.460 4.320 -0.014 0.000 0.290 172 A C 0.717 178.100 177.584 -0.335 0.000 1.534 172 A CA 0.533 52.459 52.037 -0.185 0.000 1.137 172 A CB -2.459 16.495 19.000 -0.077 0.000 1.032 172 A HN 1.272 nan 8.150 nan 0.000 0.580 173 N N -0.120 118.322 118.700 -0.431 0.000 6.676 173 N HA -0.237 4.495 4.740 -0.014 0.000 0.411 173 N C -0.112 175.021 175.510 -0.629 0.000 0.940 173 N CA 0.898 53.691 53.050 -0.428 0.000 1.544 173 N CB -1.113 37.246 38.487 -0.213 0.000 0.789 173 N HN 0.334 nan 8.380 nan 0.000 0.394 174 S N 0.302 115.812 115.700 -0.316 0.000 3.864 174 S HA 0.356 4.817 4.470 -0.014 0.000 0.202 174 S C 0.713 175.315 174.600 0.003 0.000 1.402 174 S CA -0.005 58.106 58.200 -0.147 0.000 1.072 174 S CB -1.607 61.560 63.200 -0.055 0.000 1.383 174 S HN 0.746 nan 8.310 nan 0.000 0.458 175 G N 0.635 109.469 108.800 0.056 0.000 2.525 175 G HA2 0.437 4.388 3.960 -0.014 0.000 0.287 175 G HA3 0.437 4.388 3.960 -0.014 0.000 0.287 175 G C -0.615 174.451 174.900 0.277 0.000 1.350 175 G CA -0.482 44.713 45.100 0.159 0.000 1.039 175 G HN 0.414 nan 8.290 nan 0.000 0.513 176 S N -0.777 115.013 115.700 0.150 0.000 2.640 176 S HA 0.511 4.972 4.470 -0.014 0.000 0.320 176 S C -0.835 173.765 174.600 0.000 0.000 1.097 176 S CA -0.534 57.708 58.200 0.069 0.000 1.092 176 S CB 0.575 63.796 63.200 0.034 0.000 0.988 176 S HN 1.468 nan 8.310 nan 0.000 0.470 177 V N 4.902 124.749 119.914 -0.113 0.000 2.655 177 V HA 0.730 4.841 4.120 -0.014 0.000 0.301 177 V C -0.926 175.004 176.094 -0.272 0.000 1.082 177 V CA -0.720 61.480 62.300 -0.168 0.000 0.899 177 V CB 1.582 33.307 31.823 -0.162 0.000 1.014 177 V HN 0.836 nan 8.190 nan 0.000 0.429 178 R N 3.359 123.745 120.500 -0.191 0.000 3.084 178 R HA 0.757 5.089 4.340 -0.014 0.000 0.234 178 R C -1.656 174.525 176.300 -0.197 0.000 1.433 178 R CA -1.081 54.903 56.100 -0.194 0.000 1.053 178 R CB 1.909 32.131 30.300 -0.131 0.000 1.449 178 R HN 0.661 nan 8.270 nan 0.000 0.505 179 L N 0.570 121.687 121.223 -0.177 0.000 2.319 179 L HA 0.409 4.741 4.340 -0.014 0.000 0.281 179 L C 0.598 177.350 176.870 -0.197 0.000 1.005 179 L CA 0.287 55.013 54.840 -0.189 0.000 0.828 179 L CB 1.589 43.570 42.059 -0.130 0.000 1.227 179 L HN 0.807 nan 8.230 nan 0.000 0.415 180 G N 2.815 111.381 108.800 -0.391 0.000 2.426 180 G HA2 0.461 4.412 3.960 -0.014 0.000 0.214 180 G HA3 0.461 4.412 3.960 -0.014 0.000 0.214 180 G C 0.480 175.353 174.900 -0.046 0.000 1.156 180 G CA 0.678 45.520 45.100 -0.431 0.000 0.802 180 G HN 1.111 nan 8.290 nan 0.000 0.534 181 G N -1.526 107.279 108.800 0.009 0.000 2.320 181 G HA2 0.394 4.345 3.960 -0.014 0.000 0.297 181 G HA3 0.394 4.345 3.960 -0.014 0.000 0.297 181 G C -2.263 172.767 174.900 0.217 0.000 1.344 181 G CA -0.883 44.336 45.100 0.197 0.000 0.851 181 G HN 0.291 nan 8.290 nan 0.000 0.567 182 L N 0.865 122.195 121.223 0.179 0.000 2.294 182 L HA 0.585 4.916 4.340 -0.014 0.000 0.283 182 L C 0.242 177.204 176.870 0.154 0.000 1.015 182 L CA -0.440 54.489 54.840 0.149 0.000 0.831 182 L CB 1.218 43.334 42.059 0.095 0.000 1.217 182 L HN 0.472 nan 8.230 nan 0.000 0.420 183 I N 2.725 123.389 120.570 0.157 0.000 2.441 183 I HA 0.175 4.337 4.170 -0.014 0.000 0.287 183 I C 0.093 176.253 176.117 0.071 0.000 1.049 183 I CA -0.134 61.237 61.300 0.118 0.000 1.381 183 I CB 1.020 39.082 38.000 0.104 0.000 1.409 183 I HN 0.577 nan 8.210 nan 0.000 0.523 184 C N 7.080 126.401 119.300 0.035 0.000 2.298 184 C HA 0.427 4.878 4.460 -0.014 0.000 0.323 184 C C -0.207 174.662 174.990 -0.202 0.000 1.284 184 C CA -0.756 58.249 59.018 -0.021 0.000 1.577 184 C CB -0.077 27.727 27.740 0.105 0.000 2.249 184 C HN 0.675 nan 8.230 nan 0.000 0.497 185 N N 3.941 122.545 118.700 -0.161 0.000 2.469 185 N HA 0.183 4.914 4.740 -0.014 0.000 0.239 185 N C 0.082 175.434 175.510 -0.264 0.000 1.053 185 N CA 0.364 53.285 53.050 -0.214 0.000 0.937 185 N CB 1.582 40.010 38.487 -0.099 0.000 1.163 185 N HN 0.826 nan 8.380 nan 0.000 0.509 186 S N 1.859 117.257 115.700 -0.504 0.000 2.549 186 S HA 0.052 4.514 4.470 -0.014 0.000 0.278 186 S C 1.184 175.708 174.600 -0.126 0.000 1.344 186 S CA 0.505 58.467 58.200 -0.397 0.000 1.025 186 S CB 0.587 63.452 63.200 -0.558 0.000 0.851 186 S HN 0.615 nan 8.310 nan 0.000 0.530 187 R N 1.170 121.663 120.500 -0.011 0.000 2.729 187 R HA 0.182 4.514 4.340 -0.014 0.000 0.215 187 R C -0.050 176.279 176.300 0.049 0.000 0.970 187 R CA -0.127 55.981 56.100 0.013 0.000 1.196 187 R CB 0.084 30.394 30.300 0.017 0.000 1.670 187 R HN 0.847 nan 8.270 nan 0.000 0.575 188 N N 0.750 119.510 118.700 0.101 0.000 2.972 188 N HA 0.138 4.870 4.740 -0.014 0.000 0.262 188 N C -0.264 175.328 175.510 0.136 0.000 1.478 188 N CA -0.368 52.740 53.050 0.097 0.000 0.841 188 N CB 1.163 39.691 38.487 0.070 0.000 1.512 188 N HN -0.156 nan 8.380 nan 0.000 0.548 189 T N -1.759 112.840 114.554 0.075 0.000 2.905 189 T HA -0.047 4.295 4.350 -0.014 0.000 0.400 189 T C 0.690 175.370 174.700 -0.035 0.000 1.098 189 T CA 0.481 62.602 62.100 0.035 0.000 1.095 189 T CB -0.431 68.449 68.868 0.020 0.000 1.281 189 T HN 0.581 nan 8.240 nan 0.000 0.515 190 D N -0.516 119.842 120.400 -0.069 0.000 2.417 190 D HA -0.014 4.618 4.640 -0.014 0.000 0.240 190 D C 1.505 177.754 176.300 -0.086 0.000 1.062 190 D CA 0.478 54.404 54.000 -0.124 0.000 0.959 190 D CB -0.056 40.692 40.800 -0.086 0.000 0.877 190 D HN 0.309 nan 8.370 nan 0.000 0.528 191 R N -0.475 120.009 120.500 -0.027 0.000 2.543 191 R HA 0.119 4.450 4.340 -0.014 0.000 0.323 191 R C 1.057 177.336 176.300 -0.036 0.000 1.002 191 R CA 0.004 56.133 56.100 0.049 0.000 1.106 191 R CB 0.523 30.929 30.300 0.177 0.000 1.280 191 R HN 0.270 nan 8.270 nan 0.000 0.549 192 E N 0.931 121.071 120.200 -0.099 0.000 2.201 192 E HA -0.103 4.239 4.350 -0.014 0.000 0.193 192 E C 1.034 177.553 176.600 -0.135 0.000 0.957 192 E CA 0.739 57.087 56.400 -0.086 0.000 0.858 192 E CB 0.367 30.120 29.700 0.087 0.000 0.816 192 E HN 0.249 nan 8.360 nan 0.000 0.475 193 D N 0.948 121.125 120.400 -0.371 0.000 2.144 193 D HA -0.219 4.412 4.640 -0.014 0.000 0.200 193 D C 1.411 177.562 176.300 -0.248 0.000 0.978 193 D CA 1.046 54.762 54.000 -0.474 0.000 0.833 193 D CB -0.388 39.767 40.800 -1.075 0.000 0.961 193 D HN 0.278 nan 8.370 nan 0.000 0.470 194 E N -0.307 119.758 120.200 -0.226 0.000 2.152 194 E HA -0.078 4.263 4.350 -0.014 0.000 0.192 194 E C 2.090 178.539 176.600 -0.253 0.000 0.983 194 E CA 0.203 56.521 56.400 -0.137 0.000 0.818 194 E CB -0.071 29.627 29.700 -0.003 0.000 0.758 194 E HN 0.153 nan 8.360 nan 0.000 0.467 195 L N 1.083 121.974 121.223 -0.555 0.000 2.093 195 L HA -0.144 4.188 4.340 -0.014 0.000 0.208 195 L C 1.846 178.504 176.870 -0.352 0.000 1.085 195 L CA 1.493 55.815 54.840 -0.862 0.000 0.755 195 L CB -0.175 41.262 42.059 -1.036 0.000 0.904 195 L HN 0.092 nan 8.230 nan 0.000 0.435 196 I N -0.676 119.779 120.570 -0.192 0.000 2.500 196 I HA -0.170 3.991 4.170 -0.014 0.000 0.252 196 I C 2.562 178.656 176.117 -0.038 0.000 1.142 196 I CA 0.967 62.226 61.300 -0.070 0.000 1.451 196 I CB -0.922 37.084 38.000 0.011 0.000 1.093 196 I HN 0.250 nan 8.210 nan 0.000 0.430 197 I N 1.146 121.684 120.570 -0.053 0.000 2.286 197 I HA -0.254 3.908 4.170 -0.014 0.000 0.248 197 I C 2.696 178.808 176.117 -0.010 0.000 1.115 197 I CA 1.268 62.556 61.300 -0.020 0.000 1.392 197 I CB -0.316 37.667 38.000 -0.029 0.000 1.065 197 I HN 0.114 nan 8.210 nan 0.000 0.418 198 A N 0.528 123.332 122.820 -0.027 0.000 1.930 198 A HA -0.198 4.113 4.320 -0.014 0.000 0.217 198 A C 2.225 179.820 177.584 0.018 0.000 1.175 198 A CA 1.417 53.466 52.037 0.019 0.000 0.627 198 A CB -0.654 18.380 19.000 0.057 0.000 0.815 198 A HN 0.390 nan 8.150 nan 0.000 0.443 199 L N -0.540 120.676 121.223 -0.010 0.000 2.109 199 L HA 0.094 4.426 4.340 -0.014 0.000 0.207 199 L C 2.590 179.470 176.870 0.015 0.000 1.086 199 L CA 1.856 56.700 54.840 0.007 0.000 0.760 199 L CB -0.701 41.357 42.059 -0.002 0.000 0.910 199 L HN 0.316 nan 8.230 nan 0.000 0.437 200 A N -0.016 122.813 122.820 0.015 0.000 1.858 200 A HA -0.224 4.087 4.320 -0.014 0.000 0.216 200 A C 2.059 179.657 177.584 0.024 0.000 1.190 200 A CA 1.951 54.003 52.037 0.025 0.000 0.617 200 A CB -0.845 18.174 19.000 0.032 0.000 0.827 200 A HN 0.588 nan 8.150 nan 0.000 0.443 201 N N -0.173 118.542 118.700 0.024 0.000 2.166 201 N HA -0.124 4.608 4.740 -0.014 0.000 0.186 201 N C 1.545 177.069 175.510 0.024 0.000 1.019 201 N CA 1.465 54.530 53.050 0.025 0.000 0.856 201 N CB -0.330 38.174 38.487 0.027 0.000 0.993 201 N HN 0.323 nan 8.380 nan 0.000 0.426 202 K N 0.967 121.383 120.400 0.026 0.000 2.032 202 K HA 0.053 4.364 4.320 -0.014 0.000 0.209 202 K C 1.805 178.417 176.600 0.020 0.000 1.048 202 K CA 0.791 57.094 56.287 0.026 0.000 0.927 202 K CB -0.457 32.061 32.500 0.030 0.000 0.712 202 K HN 0.182 nan 8.250 nan 0.000 0.441 203 L N -1.162 120.072 121.223 0.017 0.000 2.599 203 L HA 0.170 4.501 4.340 -0.014 0.000 0.230 203 L C 1.022 177.896 176.870 0.006 0.000 1.141 203 L CA 0.460 55.307 54.840 0.010 0.000 0.877 203 L CB -0.121 41.942 42.059 0.007 0.000 1.009 203 L HN 0.434 nan 8.230 nan 0.000 0.447 204 G N 0.053 108.860 108.800 0.011 0.000 2.132 204 G HA2 -0.269 3.683 3.960 -0.014 0.000 0.234 204 G HA3 -0.269 3.683 3.960 -0.014 0.000 0.234 204 G C 0.318 175.224 174.900 0.010 0.000 0.989 204 G CA 0.363 45.469 45.100 0.010 0.000 0.676 204 G HN 0.367 nan 8.290 nan 0.000 0.522 205 T N -2.133 112.430 114.554 0.015 0.000 2.765 205 T HA 0.768 5.110 4.350 -0.014 0.000 0.251 205 T C 0.010 174.734 174.700 0.039 0.000 1.027 205 T CA 0.172 62.287 62.100 0.024 0.000 1.030 205 T CB 1.295 70.177 68.868 0.024 0.000 1.935 205 T HN 1.040 nan 8.240 nan 0.000 0.563 206 Q N -0.451 119.384 119.800 0.057 0.000 2.416 206 Q HA 0.557 4.889 4.340 -0.014 0.000 0.281 206 Q C -1.219 174.831 176.000 0.084 0.000 1.067 206 Q CA -1.026 54.816 55.803 0.066 0.000 0.809 206 Q CB 2.173 30.957 28.738 0.077 0.000 1.418 206 Q HN 0.710 nan 8.270 nan 0.000 0.411 207 M N 3.746 123.391 119.600 0.076 0.000 2.193 207 M HA 0.225 4.697 4.480 -0.014 0.000 0.342 207 M C -0.353 176.017 176.300 0.117 0.000 1.413 207 M CA -0.066 55.291 55.300 0.094 0.000 1.191 207 M CB 0.381 33.025 32.600 0.074 0.000 1.633 207 M HN 0.985 nan 8.290 nan 0.000 0.458 208 I N 3.637 124.298 120.570 0.152 0.000 3.291 208 I HA -0.036 4.126 4.170 -0.014 0.000 0.279 208 I C -0.441 175.807 176.117 0.218 0.000 1.294 208 I CA 0.680 62.078 61.300 0.164 0.000 1.428 208 I CB -0.037 38.074 38.000 0.184 0.000 1.070 208 I HN 0.788 nan 8.210 nan 0.000 0.478 209 H N -1.539 117.574 119.070 0.072 0.000 2.988 209 H HA 0.184 4.732 4.556 -0.015 0.000 0.284 209 H C -1.735 173.662 175.328 0.115 0.000 1.284 209 H CA -0.936 55.152 56.048 0.066 0.000 1.431 209 H CB 0.731 30.496 29.762 0.006 0.000 1.954 209 H HN -0.075 nan 8.280 nan 0.000 0.509 210 F N 5.077 124.687 119.950 -0.567 0.000 2.332 210 F HA 0.508 5.026 4.527 -0.014 0.000 0.368 210 F C -0.793 174.750 175.800 -0.429 0.000 1.110 210 F CA -0.618 57.157 58.000 -0.377 0.000 1.087 210 F CB 0.561 39.383 39.000 -0.296 0.000 1.235 210 F HN 0.316 nan 8.300 nan 0.000 0.470 211 V N 8.752 128.348 119.914 -0.529 0.000 2.405 211 V HA 0.205 4.316 4.120 -0.014 0.000 0.264 211 V C -1.947 173.810 176.094 -0.563 0.000 1.048 211 V CA -1.569 60.497 62.300 -0.390 0.000 0.966 211 V CB 0.322 32.028 31.823 -0.195 0.000 1.015 211 V HN 0.612 nan 8.190 nan 0.000 0.477 212 P HA 0.228 nan 4.420 nan 0.000 0.272 212 P C -0.486 176.707 177.300 -0.179 0.000 1.240 212 P CA -0.615 62.337 63.100 -0.247 0.000 0.791 212 P CB 0.588 32.245 31.700 -0.072 0.000 0.978 213 R N 1.899 122.335 120.500 -0.106 0.000 2.196 213 R HA 0.331 4.663 4.340 -0.014 0.000 0.340 213 R C -0.817 175.468 176.300 -0.026 0.000 1.043 213 R CA -0.058 56.006 56.100 -0.061 0.000 0.883 213 R CB 0.001 30.276 30.300 -0.042 0.000 1.078 213 R HN 0.420 nan 8.270 nan 0.000 0.462 214 D N 2.206 122.596 120.400 -0.016 0.000 2.857 214 D HA 0.050 4.682 4.640 -0.014 0.000 0.227 214 D C 0.155 176.463 176.300 0.012 0.000 1.192 214 D CA -0.589 53.413 54.000 0.003 0.000 0.857 214 D CB 1.421 42.225 40.800 0.008 0.000 1.645 214 D HN 0.716 nan 8.370 nan 0.000 0.482 215 N N 0.855 119.564 118.700 0.016 0.000 2.244 215 N HA -0.162 4.570 4.740 -0.014 0.000 0.183 215 N C 1.830 177.354 175.510 0.024 0.000 1.016 215 N CA 1.435 54.493 53.050 0.014 0.000 0.866 215 N CB -0.210 38.286 38.487 0.016 0.000 0.980 215 N HN 0.212 nan 8.380 nan 0.000 0.430 216 V N -0.914 119.032 119.914 0.054 0.000 2.453 216 V HA -0.226 3.886 4.120 -0.014 0.000 0.252 216 V C 2.186 178.309 176.094 0.048 0.000 1.068 216 V CA 1.384 63.742 62.300 0.098 0.000 1.070 216 V CB -1.066 30.846 31.823 0.148 0.000 0.664 216 V HN 0.235 nan 8.190 nan 0.000 0.461 217 V N 0.200 120.136 119.914 0.036 0.000 2.295 217 V HA -0.283 3.829 4.120 -0.014 0.000 0.246 217 V C 2.755 178.812 176.094 -0.061 0.000 1.049 217 V CA 2.478 64.781 62.300 0.005 0.000 1.024 217 V CB -0.893 30.954 31.823 0.039 0.000 0.648 217 V HN 0.507 nan 8.190 nan 0.000 0.447 218 Q N -0.315 119.452 119.800 -0.055 0.000 2.167 218 Q HA -0.068 4.263 4.340 -0.014 0.000 0.202 218 Q C 2.336 178.263 176.000 -0.122 0.000 0.970 218 Q CA 1.278 57.036 55.803 -0.075 0.000 0.855 218 Q CB -0.381 28.327 28.738 -0.050 0.000 0.911 218 Q HN 0.540 nan 8.270 nan 0.000 0.438 219 R N -0.308 120.107 120.500 -0.141 0.000 2.115 219 R HA 0.008 4.340 4.340 -0.014 0.000 0.230 219 R C 2.038 178.019 176.300 -0.532 0.000 1.111 219 R CA 1.116 57.072 56.100 -0.241 0.000 0.976 219 R CB -0.270 29.937 30.300 -0.154 0.000 0.870 219 R HN 0.243 nan 8.270 nan 0.000 0.445 220 A N 1.854 124.357 122.820 -0.529 0.000 1.874 220 A HA -0.164 4.147 4.320 -0.014 0.000 0.214 220 A C 1.970 179.363 177.584 -0.319 0.000 1.189 220 A CA 1.273 52.951 52.037 -0.597 0.000 0.615 220 A CB -0.294 18.536 19.000 -0.285 0.000 0.830 220 A HN 0.488 nan 8.150 nan 0.000 0.443 221 E N 0.787 120.864 120.200 -0.205 0.000 2.347 221 E HA -0.109 4.232 4.350 -0.014 0.000 0.196 221 E C 1.738 178.263 176.600 -0.125 0.000 1.008 221 E CA 1.158 57.472 56.400 -0.143 0.000 0.852 221 E CB -0.598 29.035 29.700 -0.111 0.000 0.783 221 E HN 0.805 nan 8.360 nan 0.000 0.505 222 I N -1.513 118.973 120.570 -0.139 0.000 2.761 222 I HA 0.015 4.177 4.170 -0.014 0.000 0.261 222 I C 1.898 177.953 176.117 -0.103 0.000 1.198 222 I CA 0.286 61.524 61.300 -0.103 0.000 1.482 222 I CB -0.080 37.864 38.000 -0.092 0.000 1.100 222 I HN -0.131 nan 8.210 nan 0.000 0.445 223 R N 1.446 121.852 120.500 -0.156 0.000 2.335 223 R HA 0.246 4.577 4.340 -0.014 0.000 0.223 223 R C 0.093 176.349 176.300 -0.074 0.000 0.940 223 R CA -0.131 55.893 56.100 -0.127 0.000 1.086 223 R CB -0.049 30.130 30.300 -0.202 0.000 1.073 223 R HN 0.307 nan 8.270 nan 0.000 0.504 224 R N -0.156 120.307 120.500 -0.061 0.000 3.641 224 R HA -0.198 4.134 4.340 -0.014 0.000 0.286 224 R C -0.463 175.882 176.300 0.074 0.000 1.153 224 R CA 0.861 56.960 56.100 -0.001 0.000 0.775 224 R CB -1.566 28.759 30.300 0.042 0.000 1.215 224 R HN 0.253 nan 8.270 nan 0.000 0.474 225 M N -1.209 118.389 119.600 -0.003 0.000 2.775 225 M HA 0.344 4.815 4.480 -0.014 0.000 0.296 225 M C 0.769 177.009 176.300 -0.099 0.000 1.248 225 M CA -0.800 54.512 55.300 0.021 0.000 0.800 225 M CB 2.134 34.759 32.600 0.043 0.000 1.765 225 M HN 0.119 nan 8.290 nan 0.000 0.472 226 T N -1.781 112.678 114.554 -0.158 0.000 2.881 226 T HA 0.390 4.731 4.350 -0.014 0.000 0.278 226 T C 0.820 175.422 174.700 -0.164 0.000 0.982 226 T CA -0.940 61.015 62.100 -0.243 0.000 0.989 226 T CB 1.018 69.663 68.868 -0.372 0.000 1.058 226 T HN 0.363 nan 8.240 nan 0.000 0.529 227 V N 0.771 120.596 119.914 -0.147 0.000 2.548 227 V HA -0.059 4.052 4.120 -0.014 0.000 0.249 227 V C 2.494 178.573 176.094 -0.024 0.000 1.055 227 V CA 1.082 63.393 62.300 0.017 0.000 1.065 227 V CB -0.961 30.929 31.823 0.111 0.000 0.681 227 V HN 0.779 nan 8.190 nan 0.000 0.462 228 I N 0.263 120.750 120.570 -0.139 0.000 2.208 228 I HA -0.253 3.908 4.170 -0.014 0.000 0.245 228 I C 2.493 178.476 176.117 -0.224 0.000 1.097 228 I CA 1.862 63.069 61.300 -0.154 0.000 1.363 228 I CB -0.332 37.544 38.000 -0.206 0.000 1.051 228 I HN 0.398 nan 8.210 nan 0.000 0.413 229 E N -0.717 119.250 120.200 -0.388 0.000 2.033 229 E HA -0.245 4.097 4.350 -0.014 0.000 0.189 229 E C 2.359 178.931 176.600 -0.046 0.000 0.979 229 E CA 0.807 57.032 56.400 -0.293 0.000 0.802 229 E CB -0.239 29.240 29.700 -0.369 0.000 0.763 229 E HN 0.536 nan 8.360 nan 0.000 0.449 230 Y N 0.612 120.835 120.300 -0.128 0.000 2.133 230 Y HA -0.131 4.411 4.550 -0.014 0.000 0.287 230 Y C 0.503 176.375 175.900 -0.047 0.000 1.134 230 Y CA 1.558 59.614 58.100 -0.073 0.000 1.133 230 Y CB 0.489 38.909 38.460 -0.068 0.000 0.987 230 Y HN -0.062 nan 8.280 nan 0.000 0.502 231 D N -0.873 119.443 120.400 -0.140 0.000 2.363 231 D HA 0.246 4.877 4.640 -0.014 0.000 0.258 231 D C -2.370 173.893 176.300 -0.062 0.000 1.259 231 D CA -2.385 51.492 54.000 -0.205 0.000 0.921 231 D CB 1.366 42.042 40.800 -0.208 0.000 1.201 231 D HN -0.001 nan 8.370 nan 0.000 0.524 232 P HA -0.043 nan 4.420 nan 0.000 0.223 232 P C 1.092 178.388 177.300 -0.006 0.000 1.151 232 P CA 0.646 63.737 63.100 -0.015 0.000 0.787 232 P CB 0.421 32.120 31.700 -0.003 0.000 0.788 233 K N -0.772 119.614 120.400 -0.024 0.000 2.426 233 K HA 0.210 4.522 4.320 -0.014 0.000 0.193 233 K C 0.955 177.550 176.600 -0.009 0.000 1.028 233 K CA -0.001 56.276 56.287 -0.017 0.000 1.047 233 K CB -0.096 32.386 32.500 -0.030 0.000 0.821 233 K HN 0.076 nan 8.250 nan 0.000 0.513 234 A N 1.503 124.322 122.820 -0.002 0.000 2.425 234 A HA 0.048 4.359 4.320 -0.014 0.000 0.242 234 A C 1.296 178.892 177.584 0.019 0.000 1.077 234 A CA -0.051 51.994 52.037 0.013 0.000 0.781 234 A CB 0.470 19.493 19.000 0.037 0.000 1.020 234 A HN 0.106 nan 8.150 nan 0.000 0.494 235 K N -0.115 120.293 120.400 0.014 0.000 2.063 235 K HA -0.213 4.098 4.320 -0.014 0.000 0.208 235 K C 2.025 178.623 176.600 -0.004 0.000 1.048 235 K CA 2.102 58.393 56.287 0.006 0.000 0.928 235 K CB -0.039 32.464 32.500 0.005 0.000 0.713 235 K HN 0.793 nan 8.250 nan 0.000 0.442 236 Q N 0.247 120.048 119.800 0.001 0.000 2.170 236 Q HA -0.081 4.251 4.340 -0.014 0.000 0.203 236 Q C 1.627 177.634 176.000 0.010 0.000 0.976 236 Q CA 1.635 57.417 55.803 -0.034 0.000 0.858 236 Q CB -0.162 28.595 28.738 0.032 0.000 0.907 236 Q HN 0.359 nan 8.270 nan 0.000 0.433 237 A N 0.441 123.317 122.820 0.094 0.000 1.908 237 A HA -0.198 4.114 4.320 -0.014 0.000 0.218 237 A C 1.704 179.336 177.584 0.080 0.000 1.181 237 A CA 1.799 53.918 52.037 0.136 0.000 0.627 237 A CB -0.604 18.438 19.000 0.071 0.000 0.818 237 A HN 0.458 nan 8.150 nan 0.000 0.445 238 D N -0.684 119.729 120.400 0.021 0.000 2.363 238 D HA -0.045 4.587 4.640 -0.014 0.000 0.226 238 D C 1.296 177.571 176.300 -0.040 0.000 1.020 238 D CA 0.328 54.327 54.000 -0.001 0.000 0.892 238 D CB 0.070 40.872 40.800 0.003 0.000 0.900 238 D HN 0.446 nan 8.370 nan 0.000 0.531 239 E N 0.102 120.235 120.200 -0.112 0.000 2.076 239 E HA -0.105 4.237 4.350 -0.014 0.000 0.190 239 E C 1.734 178.142 176.600 -0.321 0.000 0.979 239 E CA 0.664 56.956 56.400 -0.180 0.000 0.807 239 E CB -0.255 29.234 29.700 -0.352 0.000 0.761 239 E HN 0.451 nan 8.360 nan 0.000 0.454 240 Y N 0.976 121.230 120.300 -0.077 0.000 2.373 240 Y HA 0.007 4.548 4.550 -0.014 0.000 0.293 240 Y C 2.423 178.226 175.900 -0.162 0.000 1.129 240 Y CA 0.668 58.685 58.100 -0.137 0.000 1.226 240 Y CB -0.188 38.203 38.460 -0.114 0.000 1.000 240 Y HN -0.046 nan 8.280 nan 0.000 0.549 241 R N -0.187 120.321 120.500 0.014 0.000 2.075 241 R HA -0.083 4.249 4.340 -0.014 0.000 0.232 241 R C 2.516 178.757 176.300 -0.098 0.000 1.126 241 R CA 1.099 57.180 56.100 -0.031 0.000 0.963 241 R CB -0.572 29.724 30.300 -0.008 0.000 0.858 241 R HN 0.293 nan 8.270 nan 0.000 0.435 242 A N 1.302 124.029 122.820 -0.156 0.000 1.933 242 A HA -0.152 4.160 4.320 -0.014 0.000 0.218 242 A C 2.070 179.438 177.584 -0.361 0.000 1.175 242 A CA 1.045 52.956 52.037 -0.211 0.000 0.628 242 A CB -0.402 18.492 19.000 -0.176 0.000 0.814 242 A HN 0.238 nan 8.150 nan 0.000 0.444 243 L N -0.301 120.586 121.223 -0.560 0.000 2.056 243 L HA -0.012 4.319 4.340 -0.014 0.000 0.207 243 L C 2.604 179.331 176.870 -0.239 0.000 1.078 243 L CA 2.167 56.730 54.840 -0.462 0.000 0.749 243 L CB -0.852 40.986 42.059 -0.368 0.000 0.901 243 L HN 0.319 nan 8.230 nan 0.000 0.433 244 A N -0.260 122.447 122.820 -0.187 0.000 1.877 244 A HA -0.201 4.111 4.320 -0.014 0.000 0.216 244 A C 2.426 179.945 177.584 -0.109 0.000 1.186 244 A CA 1.761 53.702 52.037 -0.161 0.000 0.620 244 A CB -0.554 18.369 19.000 -0.127 0.000 0.822 244 A HN 0.496 nan 8.150 nan 0.000 0.443 245 R N -0.267 120.188 120.500 -0.075 0.000 2.081 245 R HA -0.107 4.225 4.340 -0.014 0.000 0.235 245 R C 2.225 178.516 176.300 -0.014 0.000 1.131 245 R CA 1.617 57.702 56.100 -0.025 0.000 0.960 245 R CB -0.285 30.004 30.300 -0.019 0.000 0.856 245 R HN 0.485 nan 8.270 nan 0.000 0.436 246 K N 0.192 120.565 120.400 -0.046 0.000 2.097 246 K HA -0.094 4.217 4.320 -0.014 0.000 0.206 246 K C 2.064 178.666 176.600 0.003 0.000 1.049 246 K CA 1.153 57.433 56.287 -0.012 0.000 0.933 246 K CB -0.053 32.434 32.500 -0.022 0.000 0.717 246 K HN 0.024 nan 8.250 nan 0.000 0.442 247 V N 0.875 120.751 119.914 -0.063 0.000 2.358 247 V HA -0.200 3.911 4.120 -0.014 0.000 0.246 247 V C 2.250 178.404 176.094 0.100 0.000 1.047 247 V CA 1.291 63.551 62.300 -0.067 0.000 1.035 247 V CB -0.105 31.569 31.823 -0.250 0.000 0.658 247 V HN 0.070 nan 8.190 nan 0.000 0.452 248 V N 0.324 120.299 119.914 0.103 0.000 2.255 248 V HA -0.259 3.852 4.120 -0.014 0.000 0.247 248 V C 2.082 178.292 176.094 0.194 0.000 1.051 248 V CA 2.346 64.797 62.300 0.250 0.000 1.018 248 V CB -0.599 31.338 31.823 0.189 0.000 0.641 248 V HN 0.587 nan 8.190 nan 0.000 0.445 249 D N -0.461 120.012 120.400 0.122 0.000 2.347 249 D HA -0.021 4.610 4.640 -0.014 0.000 0.213 249 D C 1.058 177.421 176.300 0.105 0.000 0.985 249 D CA 0.113 54.173 54.000 0.100 0.000 0.879 249 D CB -0.447 40.395 40.800 0.070 0.000 0.919 249 D HN 0.517 nan 8.370 nan 0.000 0.526 250 N N 1.578 120.356 118.700 0.130 0.000 2.454 250 N HA -0.066 4.665 4.740 -0.014 0.000 0.260 250 N C 0.644 176.233 175.510 0.131 0.000 1.218 250 N CA 0.368 53.503 53.050 0.142 0.000 0.904 250 N CB 0.774 39.383 38.487 0.204 0.000 1.065 250 N HN -0.038 nan 8.380 nan 0.000 0.462 251 K N 2.394 122.853 120.400 0.098 0.000 2.399 251 K HA 0.072 4.383 4.320 -0.014 0.000 0.196 251 K C 0.127 176.763 176.600 0.060 0.000 1.117 251 K CA -0.299 56.033 56.287 0.074 0.000 0.965 251 K CB 0.223 32.757 32.500 0.057 0.000 0.983 251 K HN 0.434 nan 8.250 nan 0.000 0.531 252 L N 3.154 124.414 121.223 0.063 0.000 2.704 252 L HA 0.091 4.423 4.340 -0.014 0.000 0.279 252 L C -0.946 175.942 176.870 0.030 0.000 1.147 252 L CA 0.769 55.636 54.840 0.044 0.000 0.994 252 L CB -0.457 41.632 42.059 0.050 0.000 1.332 252 L HN -0.007 nan 8.230 nan 0.000 0.471 253 L N 5.865 127.092 121.223 0.007 0.000 2.316 253 L HA 0.525 4.857 4.340 -0.014 0.000 0.280 253 L C -0.265 176.583 176.870 -0.037 0.000 1.006 253 L CA -0.512 54.309 54.840 -0.031 0.000 0.836 253 L CB 1.660 43.700 42.059 -0.031 0.000 1.221 253 L HN 0.298 nan 8.230 nan 0.000 0.418 254 V N 4.355 124.237 119.914 -0.053 0.000 3.019 254 V HA 0.470 4.582 4.120 -0.014 0.000 0.317 254 V C -0.486 175.567 176.094 -0.068 0.000 1.094 254 V CA -0.753 61.521 62.300 -0.044 0.000 1.000 254 V CB 3.045 34.853 31.823 -0.025 0.000 1.060 254 V HN 0.460 nan 8.190 nan 0.000 0.443 255 I N 6.051 126.589 120.570 -0.053 0.000 2.307 255 I HA 0.477 4.638 4.170 -0.014 0.000 0.289 255 I C -2.275 173.814 176.117 -0.046 0.000 1.021 255 I CA -2.422 58.837 61.300 -0.068 0.000 1.224 255 I CB 1.684 39.660 38.000 -0.040 0.000 1.376 255 I HN 0.492 nan 8.210 nan 0.000 0.470 256 P HA 0.172 nan 4.420 nan 0.000 0.274 256 P C -0.976 176.313 177.300 -0.018 0.000 1.237 256 P CA -0.364 62.715 63.100 -0.036 0.000 0.793 256 P CB 0.845 32.517 31.700 -0.047 0.000 0.977 257 N N 2.078 120.775 118.700 -0.006 0.000 2.936 257 N HA 0.201 4.933 4.740 -0.014 0.000 0.243 257 N C -2.258 173.257 175.510 0.007 0.000 1.149 257 N CA -1.189 51.862 53.050 0.003 0.000 0.914 257 N CB 0.647 39.138 38.487 0.007 0.000 1.179 257 N HN 0.349 nan 8.380 nan 0.000 0.502 258 P HA 0.021 nan 4.420 nan 0.000 0.264 258 P C 0.468 177.780 177.300 0.021 0.000 1.183 258 P CA 0.021 63.130 63.100 0.014 0.000 0.763 258 P CB 0.881 32.589 31.700 0.013 0.000 0.807 259 I N -0.010 120.576 120.570 0.027 0.000 2.934 259 I HA 0.456 4.618 4.170 -0.014 0.000 0.315 259 I C 0.646 176.780 176.117 0.028 0.000 0.997 259 I CA -0.849 60.467 61.300 0.026 0.000 1.184 259 I CB 0.995 39.012 38.000 0.028 0.000 1.400 259 I HN 0.285 nan 8.210 nan 0.000 0.549 260 T N 0.623 115.189 114.554 0.019 0.000 2.849 260 T HA 0.251 4.592 4.350 -0.014 0.000 0.284 260 T C 0.522 175.222 174.700 0.001 0.000 1.004 260 T CA -0.607 61.500 62.100 0.013 0.000 1.021 260 T CB 1.178 70.050 68.868 0.006 0.000 1.013 260 T HN 0.666 nan 8.240 nan 0.000 0.527 261 M N 0.671 120.258 119.600 -0.021 0.000 2.659 261 M HA 0.164 4.635 4.480 -0.014 0.000 0.243 261 M C 1.095 177.358 176.300 -0.061 0.000 1.111 261 M CA 0.462 55.718 55.300 -0.072 0.000 1.070 261 M CB -1.117 31.390 32.600 -0.155 0.000 1.525 261 M HN 0.771 nan 8.290 nan 0.000 0.517 262 D N -0.555 119.826 120.400 -0.031 0.000 2.162 262 D HA -0.071 4.561 4.640 -0.014 0.000 0.205 262 D C 1.802 178.096 176.300 -0.009 0.000 0.964 262 D CA 0.857 54.844 54.000 -0.021 0.000 0.847 262 D CB 0.245 41.037 40.800 -0.013 0.000 0.988 262 D HN 0.361 nan 8.370 nan 0.000 0.480 263 E N 0.019 120.219 120.200 -0.000 0.000 2.072 263 E HA -0.137 4.204 4.350 -0.014 0.000 0.191 263 E C 1.845 178.457 176.600 0.021 0.000 0.985 263 E CA 0.468 56.876 56.400 0.013 0.000 0.801 263 E CB 0.025 29.736 29.700 0.018 0.000 0.750 263 E HN 0.186 nan 8.360 nan 0.000 0.452 264 L N 1.626 122.856 121.223 0.012 0.000 2.217 264 L HA -0.091 4.240 4.340 -0.014 0.000 0.211 264 L C 1.809 178.686 176.870 0.012 0.000 1.107 264 L CA 1.608 56.458 54.840 0.018 0.000 0.783 264 L CB -0.219 41.843 42.059 0.006 0.000 0.919 264 L HN 0.009 nan 8.230 nan 0.000 0.442 265 E N -0.513 119.681 120.200 -0.010 0.000 2.077 265 E HA -0.219 4.123 4.350 -0.014 0.000 0.193 265 E C 1.993 178.602 176.600 0.016 0.000 0.989 265 E CA 1.391 57.785 56.400 -0.009 0.000 0.800 265 E CB -0.016 29.669 29.700 -0.025 0.000 0.746 265 E HN 0.586 nan 8.360 nan 0.000 0.452 266 E N 0.499 120.711 120.200 0.020 0.000 2.077 266 E HA -0.194 4.147 4.350 -0.014 0.000 0.193 266 E C 2.250 178.885 176.600 0.060 0.000 0.989 266 E CA 0.717 57.133 56.400 0.027 0.000 0.800 266 E CB -0.058 29.655 29.700 0.022 0.000 0.746 266 E HN 0.273 nan 8.360 nan 0.000 0.452 267 L N 0.526 121.809 121.223 0.100 0.000 2.056 267 L HA -0.171 4.160 4.340 -0.014 0.000 0.207 267 L C 2.422 179.463 176.870 0.285 0.000 1.078 267 L CA 0.778 55.745 54.840 0.211 0.000 0.749 267 L CB -0.100 42.067 42.059 0.181 0.000 0.901 267 L HN 0.158 nan 8.230 nan 0.000 0.433 268 L N -1.308 120.012 121.223 0.161 0.000 2.217 268 L HA -0.187 4.144 4.340 -0.014 0.000 0.211 268 L C 2.490 179.435 176.870 0.125 0.000 1.107 268 L CA 0.853 55.784 54.840 0.152 0.000 0.783 268 L CB -0.201 41.904 42.059 0.077 0.000 0.919 268 L HN 0.295 nan 8.230 nan 0.000 0.442 269 M N -0.863 118.781 119.600 0.073 0.000 2.132 269 M HA -0.223 4.249 4.480 -0.014 0.000 0.263 269 M C 2.236 178.536 176.300 0.000 0.000 1.065 269 M CA 1.647 56.965 55.300 0.030 0.000 1.122 269 M CB -0.289 32.315 32.600 0.006 0.000 1.365 269 M HN 0.173 nan 8.290 nan 0.000 0.411 270 E N -0.344 119.840 120.200 -0.026 0.000 2.204 270 E HA -0.131 4.211 4.350 -0.014 0.000 0.194 270 E C 1.161 177.543 176.600 -0.364 0.000 0.989 270 E CA 1.053 57.331 56.400 -0.202 0.000 0.824 270 E CB 0.277 29.819 29.700 -0.262 0.000 0.756 270 E HN 0.405 nan 8.360 nan 0.000 0.477 271 F N -0.652 119.297 119.950 -0.001 0.000 2.453 271 F HA 0.376 4.895 4.527 -0.014 0.000 0.239 271 F C 1.314 177.115 175.800 0.002 0.000 1.013 271 F CA 0.448 58.449 58.000 0.000 0.000 1.025 271 F CB 0.066 39.068 39.000 0.004 0.000 1.214 271 F HN -0.046 nan 8.300 nan 0.000 0.681 272 G N 0.000 108.922 108.800 0.204 0.000 5.446 272 G HA2 0.000 3.951 3.960 -0.014 0.000 0.244 272 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 272 G CA 0.000 45.164 45.100 0.107 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925