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 1loa_1_E DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.041 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2 E N 1.026 121.253 120.200 0.045 0.000 2.356 2 E HA 0.765 5.125 4.350 0.018 0.000 0.275 2 E C -1.071 175.569 176.600 0.066 0.000 0.904 2 E CA -0.849 55.588 56.400 0.062 0.000 0.757 2 E CB 2.560 32.312 29.700 0.087 0.000 1.232 2 E HN 0.405 nan 8.360 nan 0.000 0.442 3 T N 0.868 115.467 114.554 0.075 0.000 2.923 3 T HA 0.495 4.855 4.350 0.018 0.000 0.311 3 T C -1.375 173.383 174.700 0.097 0.000 1.183 3 T CA -0.438 61.710 62.100 0.080 0.000 1.020 3 T CB 1.868 70.775 68.868 0.064 0.000 1.165 3 T HN 0.365 nan 8.240 nan 0.000 0.482 4 T N 2.302 116.924 114.554 0.115 0.000 2.912 4 T HA 0.799 5.160 4.350 0.018 0.000 0.299 4 T C -1.209 173.579 174.700 0.147 0.000 1.052 4 T CA -0.705 61.487 62.100 0.153 0.000 0.996 4 T CB 1.649 70.631 68.868 0.190 0.000 1.070 4 T HN 0.595 nan 8.240 nan 0.000 0.465 5 S N 1.701 117.503 115.700 0.169 0.000 2.547 5 S HA 0.894 5.375 4.470 0.018 0.000 0.270 5 S C -1.563 173.147 174.600 0.183 0.000 1.150 5 S CA -1.084 57.167 58.200 0.085 0.000 0.850 5 S CB 1.503 64.719 63.200 0.027 0.000 1.118 5 S HN 0.870 nan 8.310 nan 0.000 0.461 6 F N -1.334 118.526 119.950 -0.150 0.000 2.770 6 F HA 0.843 5.380 4.527 0.016 0.000 0.313 6 F C -1.117 174.603 175.800 -0.133 0.000 1.154 6 F CA -0.812 57.093 58.000 -0.159 0.000 0.923 6 F CB 0.833 39.629 39.000 -0.339 0.000 1.301 6 F HN 0.718 nan 8.300 nan 0.000 0.449 7 S N 1.053 116.706 115.700 -0.079 0.000 2.536 7 S HA 0.848 5.328 4.470 0.018 0.000 0.271 7 S C -1.572 172.997 174.600 -0.052 0.000 1.134 7 S CA -0.677 57.432 58.200 -0.153 0.000 0.897 7 S CB 1.731 64.858 63.200 -0.123 0.000 1.094 7 S HN 0.890 nan 8.310 nan 0.000 0.473 8 I N 2.349 122.849 120.570 -0.117 0.000 2.542 8 I HA 0.271 4.452 4.170 0.018 0.000 0.278 8 I C 0.787 176.737 176.117 -0.280 0.000 1.069 8 I CA -0.386 60.770 61.300 -0.238 0.000 1.100 8 I CB 1.988 39.731 38.000 -0.428 0.000 1.204 8 I HN 0.827 nan 8.210 nan 0.000 0.470 9 T N 4.152 118.602 114.554 -0.173 0.000 3.072 9 T HA -0.007 4.354 4.350 0.018 0.000 0.266 9 T C 0.446 175.077 174.700 -0.116 0.000 1.127 9 T CA 1.254 63.285 62.100 -0.114 0.000 1.107 9 T CB -0.089 68.738 68.868 -0.068 0.000 0.910 9 T HN 0.522 nan 8.240 nan 0.000 0.513 10 K N -0.356 119.925 120.400 -0.199 0.000 2.587 10 K HA 0.324 4.654 4.320 0.018 0.000 0.276 10 K C -2.125 174.356 176.600 -0.197 0.000 0.956 10 K CA -0.687 55.536 56.287 -0.107 0.000 0.857 10 K CB 0.894 33.378 32.500 -0.027 0.000 1.431 10 K HN -0.094 nan 8.250 nan 0.000 0.420 11 F N 1.324 121.319 119.950 0.074 0.000 2.411 11 F HA 0.406 4.943 4.527 0.017 0.000 0.352 11 F C 1.014 176.862 175.800 0.079 0.000 1.123 11 F CA -0.022 58.033 58.000 0.092 0.000 1.044 11 F CB 1.909 40.974 39.000 0.109 0.000 1.135 11 F HN 0.659 nan 8.300 nan 0.000 0.461 12 G N 3.647 112.578 108.800 0.217 0.000 2.606 12 G HA2 0.275 4.246 3.960 0.018 0.000 0.252 12 G HA3 0.275 4.246 3.960 0.018 0.000 0.252 12 G C -1.735 173.264 174.900 0.166 0.000 1.206 12 G CA -1.085 44.108 45.100 0.156 0.000 0.861 12 G HN 0.455 nan 8.290 nan 0.000 0.561 13 P HA 0.008 nan 4.420 nan 0.000 0.229 13 P C -0.011 177.332 177.300 0.071 0.000 1.160 13 P CA 0.885 64.038 63.100 0.088 0.000 0.777 13 P CB 0.345 32.084 31.700 0.066 0.000 0.814 14 D N 0.211 120.661 120.400 0.085 0.000 2.420 14 D HA 0.118 4.769 4.640 0.018 0.000 0.255 14 D C -0.691 175.689 176.300 0.134 0.000 1.185 14 D CA -0.617 53.432 54.000 0.083 0.000 0.904 14 D CB 0.936 41.768 40.800 0.054 0.000 1.102 14 D HN -0.249 nan 8.370 nan 0.000 0.534 15 Q N 2.178 122.106 119.800 0.213 0.000 2.901 15 Q HA 0.144 4.494 4.340 0.018 0.000 0.265 15 Q C 0.916 177.067 176.000 0.252 0.000 1.263 15 Q CA -0.094 55.873 55.803 0.274 0.000 1.088 15 Q CB 0.526 29.524 28.738 0.433 0.000 1.339 15 Q HN 0.457 nan 8.270 nan 0.000 0.546 16 Q N 0.290 120.183 119.800 0.155 0.000 2.439 16 Q HA -0.127 4.224 4.340 0.018 0.000 0.211 16 Q C 0.536 176.565 176.000 0.048 0.000 0.978 16 Q CA 1.106 56.971 55.803 0.103 0.000 0.897 16 Q CB 0.241 29.014 28.738 0.058 0.000 0.956 16 Q HN 0.607 nan 8.270 nan 0.000 0.483 17 N N -0.432 118.296 118.700 0.045 0.000 2.314 17 N HA 0.033 4.783 4.740 0.018 0.000 0.200 17 N C -0.557 174.894 175.510 -0.099 0.000 1.135 17 N CA 0.111 53.129 53.050 -0.054 0.000 0.835 17 N CB 0.291 38.781 38.487 0.005 0.000 0.989 17 N HN 0.027 nan 8.380 nan 0.000 0.478 18 L N 0.627 121.820 121.223 -0.050 0.000 2.362 18 L HA 0.554 4.904 4.340 0.018 0.000 0.271 18 L C -0.539 176.119 176.870 -0.353 0.000 1.002 18 L CA -0.787 53.931 54.840 -0.202 0.000 0.818 18 L CB 2.172 44.135 42.059 -0.159 0.000 1.298 18 L HN -0.017 nan 8.230 nan 0.000 0.420 19 I N 3.039 123.360 120.570 -0.416 0.000 2.336 19 I HA 0.304 4.484 4.170 0.018 0.000 0.292 19 I C -0.817 174.996 176.117 -0.506 0.000 0.991 19 I CA -0.235 60.881 61.300 -0.306 0.000 1.227 19 I CB 0.840 38.725 38.000 -0.192 0.000 1.366 19 I HN 0.310 nan 8.210 nan 0.000 0.466 20 F N 4.699 124.645 119.950 -0.006 0.000 2.404 20 F HA 0.482 5.020 4.527 0.019 0.000 0.339 20 F C 0.293 176.096 175.800 0.006 0.000 1.105 20 F CA -0.236 57.768 58.000 0.008 0.000 1.087 20 F CB 1.114 40.129 39.000 0.024 0.000 1.143 20 F HN 0.371 nan 8.300 nan 0.000 0.491 21 Q N 1.368 121.265 119.800 0.162 0.000 2.359 21 Q HA 0.587 4.938 4.340 0.018 0.000 0.274 21 Q C 0.217 176.282 176.000 0.107 0.000 1.074 21 Q CA -0.495 55.366 55.803 0.097 0.000 0.810 21 Q CB 2.605 31.362 28.738 0.032 0.000 1.342 21 Q HN 0.922 nan 8.270 nan 0.000 0.427 22 G N 2.045 110.891 108.800 0.078 0.000 2.512 22 G HA2 -0.269 3.701 3.960 0.018 0.000 0.254 22 G HA3 -0.269 3.701 3.960 0.018 0.000 0.254 22 G C -0.227 174.731 174.900 0.097 0.000 1.199 22 G CA 0.110 45.251 45.100 0.069 0.000 0.941 22 G HN 0.750 nan 8.290 nan 0.000 0.569 23 D N 1.976 122.444 120.400 0.114 0.000 2.325 23 D HA 0.252 4.903 4.640 0.018 0.000 0.225 23 D C 1.409 177.859 176.300 0.250 0.000 1.096 23 D CA 0.782 54.868 54.000 0.143 0.000 0.844 23 D CB -0.132 40.749 40.800 0.136 0.000 0.925 23 D HN 0.726 nan 8.370 nan 0.000 0.513 24 G N 1.504 110.456 108.800 0.254 0.000 2.335 24 G HA2 0.226 4.196 3.960 0.018 0.000 0.268 24 G HA3 0.226 4.196 3.960 0.018 0.000 0.268 24 G C -0.525 174.567 174.900 0.320 0.000 1.228 24 G CA 0.092 45.387 45.100 0.324 0.000 0.968 24 G HN 0.090 nan 8.290 nan 0.000 0.459 25 Y N -0.272 119.981 120.300 -0.079 0.000 2.605 25 Y HA 0.804 5.365 4.550 0.018 0.000 0.343 25 Y C 0.015 175.767 175.900 -0.246 0.000 1.036 25 Y CA -1.887 55.973 58.100 -0.399 0.000 1.065 25 Y CB 1.059 39.358 38.460 -0.268 0.000 1.288 25 Y HN 0.360 nan 8.280 nan 0.000 0.481 26 T N 0.237 114.680 114.554 -0.185 0.000 2.875 26 T HA 0.383 4.744 4.350 0.018 0.000 0.284 26 T C -0.171 174.539 174.700 0.017 0.000 0.995 26 T CA -0.148 61.915 62.100 -0.062 0.000 1.060 26 T CB 0.705 69.616 68.868 0.071 0.000 0.967 26 T HN 0.901 nan 8.240 nan 0.000 0.476 27 T N 5.115 119.658 114.554 -0.017 0.000 3.487 27 T HA 0.248 4.609 4.350 0.018 0.000 0.287 27 T C -0.934 173.805 174.700 0.065 0.000 1.004 27 T CA -0.443 61.679 62.100 0.037 0.000 0.977 27 T CB -0.654 68.133 68.868 -0.136 0.000 1.180 27 T HN 0.898 nan 8.240 nan 0.000 0.490 28 K N 2.019 122.479 120.400 0.099 0.000 6.958 28 K HA -0.197 4.133 4.320 0.018 0.000 0.778 28 K C 0.077 176.739 176.600 0.103 0.000 2.415 28 K CA 1.765 58.112 56.287 0.100 0.000 1.749 28 K CB -1.182 31.362 32.500 0.073 0.000 2.102 28 K HN 0.433 nan 8.250 nan 0.000 0.285 29 E N -0.190 120.088 120.200 0.130 0.000 5.003 29 E HA -0.293 4.067 4.350 0.018 0.000 0.166 29 E C -0.031 176.697 176.600 0.213 0.000 1.244 29 E CA 2.275 58.757 56.400 0.137 0.000 2.281 29 E CB -0.970 28.782 29.700 0.087 0.000 1.825 29 E HN 0.851 nan 8.360 nan 0.000 0.420 30 R N 0.473 121.066 120.500 0.155 0.000 2.670 30 R HA 0.518 4.869 4.340 0.018 0.000 0.289 30 R C -0.387 175.876 176.300 -0.063 0.000 0.965 30 R CA -0.901 55.265 56.100 0.109 0.000 0.899 30 R CB 1.397 31.716 30.300 0.032 0.000 1.173 30 R HN 0.035 nan 8.270 nan 0.000 0.456 31 L N 2.604 123.655 121.223 -0.286 0.000 2.385 31 L HA 0.209 4.560 4.340 0.018 0.000 0.285 31 L C -0.176 176.557 176.870 -0.228 0.000 1.125 31 L CA 0.406 54.988 54.840 -0.430 0.000 0.890 31 L CB 0.644 42.184 42.059 -0.865 0.000 1.251 31 L HN 0.643 nan 8.230 nan 0.000 0.445 32 T N 4.415 118.792 114.554 -0.296 0.000 2.729 32 T HA 0.289 4.650 4.350 0.018 0.000 0.296 32 T C 1.278 175.916 174.700 -0.105 0.000 0.928 32 T CA -0.452 61.495 62.100 -0.256 0.000 1.045 32 T CB 0.294 68.881 68.868 -0.468 0.000 0.902 32 T HN 0.680 nan 8.240 nan 0.000 0.500 33 L N 3.491 124.728 121.223 0.024 0.000 2.179 33 L HA 0.208 4.558 4.340 0.018 0.000 0.208 33 L C 1.182 178.119 176.870 0.112 0.000 1.096 33 L CA 0.507 55.410 54.840 0.105 0.000 0.779 33 L CB -0.059 42.101 42.059 0.168 0.000 0.922 33 L HN 0.664 nan 8.230 nan 0.000 0.443 34 T N -0.936 113.673 114.554 0.092 0.000 2.942 34 T HA 0.307 4.667 4.350 0.018 0.000 0.327 34 T C -0.801 173.950 174.700 0.084 0.000 1.360 34 T CA -0.798 61.366 62.100 0.105 0.000 1.055 34 T CB 2.598 71.537 68.868 0.118 0.000 1.261 34 T HN -0.177 nan 8.240 nan 0.000 0.485 35 K N 1.031 121.492 120.400 0.102 0.000 2.132 35 K HA 0.683 5.013 4.320 0.018 0.000 0.241 35 K C 0.187 176.834 176.600 0.078 0.000 1.000 35 K CA -0.785 55.556 56.287 0.090 0.000 0.911 35 K CB 1.080 33.651 32.500 0.117 0.000 1.093 35 K HN 0.661 nan 8.250 nan 0.000 0.460 36 A N 1.376 124.236 122.820 0.067 0.000 3.051 36 A HA 0.225 4.555 4.320 0.018 0.000 0.257 36 A C -0.255 177.363 177.584 0.057 0.000 1.785 36 A CA -0.105 51.969 52.037 0.062 0.000 1.420 36 A CB -0.549 18.483 19.000 0.053 0.000 1.063 36 A HN 0.248 nan 8.150 nan 0.000 0.630 37 V N 1.110 121.059 119.914 0.059 0.000 2.789 37 V HA 0.383 4.514 4.120 0.018 0.000 0.311 37 V C 0.262 176.384 176.094 0.046 0.000 1.073 37 V CA -0.952 61.378 62.300 0.051 0.000 0.921 37 V CB 2.017 33.873 31.823 0.056 0.000 1.009 37 V HN 0.844 nan 8.190 nan 0.000 0.426 38 R N 3.293 123.815 120.500 0.037 0.000 2.590 38 R HA 0.260 4.611 4.340 0.018 0.000 0.274 38 R C 0.609 176.925 176.300 0.028 0.000 1.061 38 R CA 0.912 57.029 56.100 0.029 0.000 1.081 38 R CB -0.068 30.247 30.300 0.025 0.000 0.984 38 R HN 0.856 nan 8.270 nan 0.000 0.448 39 N N 0.367 119.080 118.700 0.022 0.000 2.756 39 N HA -0.204 4.546 4.740 0.018 0.000 0.248 39 N C -1.259 174.271 175.510 0.032 0.000 1.062 39 N CA 1.176 54.240 53.050 0.024 0.000 0.696 39 N CB -0.727 37.772 38.487 0.020 0.000 0.946 39 N HN 0.755 nan 8.380 nan 0.000 0.548 40 T N -3.819 110.760 114.554 0.043 0.000 2.910 40 T HA 0.849 5.210 4.350 0.018 0.000 0.287 40 T C -0.105 174.629 174.700 0.055 0.000 1.050 40 T CA -0.812 61.318 62.100 0.049 0.000 1.011 40 T CB 2.546 71.450 68.868 0.061 0.000 1.195 40 T HN -0.068 nan 8.240 nan 0.000 0.540 41 V N -0.726 119.220 119.914 0.055 0.000 2.971 41 V HA 0.916 5.047 4.120 0.018 0.000 0.309 41 V C 0.094 176.229 176.094 0.068 0.000 1.130 41 V CA -0.723 61.608 62.300 0.051 0.000 0.964 41 V CB 1.996 33.833 31.823 0.022 0.000 1.029 41 V HN 1.463 nan 8.190 nan 0.000 0.427 42 G N 2.353 111.199 108.800 0.077 0.000 2.753 42 G HA2 0.772 4.743 3.960 0.018 0.000 0.297 42 G HA3 0.772 4.743 3.960 0.018 0.000 0.297 42 G C -1.446 173.507 174.900 0.088 0.000 1.430 42 G CA -0.766 44.397 45.100 0.104 0.000 1.040 42 G HN 0.607 nan 8.290 nan 0.000 0.530 43 R N -0.081 120.474 120.500 0.092 0.000 2.799 43 R HA 0.865 5.215 4.340 0.018 0.000 0.270 43 R C -1.221 175.088 176.300 0.014 0.000 1.010 43 R CA -1.079 55.063 56.100 0.070 0.000 0.916 43 R CB 2.524 32.873 30.300 0.081 0.000 1.228 43 R HN 1.027 nan 8.270 nan 0.000 0.469 44 A N 1.603 124.369 122.820 -0.091 0.000 2.488 44 A HA 0.666 4.997 4.320 0.018 0.000 0.295 44 A C -1.737 175.675 177.584 -0.288 0.000 1.045 44 A CA -0.609 51.244 52.037 -0.307 0.000 0.703 44 A CB 1.262 20.068 19.000 -0.323 0.000 1.271 44 A HN 0.387 nan 8.150 nan 0.000 0.400 45 L N 1.455 122.487 121.223 -0.317 0.000 2.388 45 L HA 0.500 4.850 4.340 0.018 0.000 0.264 45 L C -0.413 176.337 176.870 -0.199 0.000 0.998 45 L CA -0.586 54.099 54.840 -0.257 0.000 0.817 45 L CB 1.427 43.357 42.059 -0.216 0.000 1.338 45 L HN 0.700 nan 8.230 nan 0.000 0.414 46 Y N 0.840 120.963 120.300 -0.296 0.000 2.610 46 Y HA 0.042 4.602 4.550 0.017 0.000 0.332 46 Y C 1.653 177.374 175.900 -0.299 0.000 1.201 46 Y CA 0.283 58.161 58.100 -0.370 0.000 1.465 46 Y CB 1.262 39.410 38.460 -0.520 0.000 1.283 46 Y HN 0.835 nan 8.280 nan 0.000 0.563 47 S N 2.043 117.289 115.700 -0.757 0.000 2.368 47 S HA -0.127 4.353 4.470 0.018 0.000 0.225 47 S C 1.120 175.344 174.600 -0.625 0.000 1.030 47 S CA 0.794 58.639 58.200 -0.592 0.000 0.999 47 S CB -0.643 62.271 63.200 -0.477 0.000 0.844 47 S HN 0.628 nan 8.310 nan 0.000 0.459 48 S N 3.287 118.442 115.700 -0.909 0.000 2.505 48 S HA 0.424 4.905 4.470 0.018 0.000 0.276 48 S C -2.607 171.867 174.600 -0.209 0.000 1.274 48 S CA -1.614 56.325 58.200 -0.435 0.000 1.053 48 S CB -0.048 62.948 63.200 -0.339 0.000 0.919 48 S HN 0.183 nan 8.310 nan 0.000 0.490 49 P HA 0.118 nan 4.420 nan 0.000 0.266 49 P C -0.586 176.697 177.300 -0.029 0.000 1.186 49 P CA 0.056 63.103 63.100 -0.089 0.000 0.767 49 P CB 0.143 31.781 31.700 -0.104 0.000 0.820 50 I N -1.396 119.170 120.570 -0.006 0.000 2.646 50 I HA 0.438 4.619 4.170 0.018 0.000 0.299 50 I C -0.611 175.543 176.117 0.061 0.000 1.036 50 I CA -0.684 60.645 61.300 0.048 0.000 1.074 50 I CB 2.033 40.070 38.000 0.062 0.000 1.258 50 I HN 0.316 nan 8.210 nan 0.000 0.430 51 H N 5.074 124.121 119.070 -0.038 0.000 2.640 51 H HA 0.442 5.011 4.556 0.021 0.000 0.297 51 H C 0.090 175.399 175.328 -0.032 0.000 1.073 51 H CA -0.392 55.614 56.048 -0.070 0.000 1.305 51 H CB 1.547 31.275 29.762 -0.056 0.000 1.404 51 H HN 0.870 nan 8.280 nan 0.000 0.459 52 I N 5.966 126.569 120.570 0.055 0.000 3.265 52 I HA 0.069 4.250 4.170 0.018 0.000 0.282 52 I C -0.225 175.979 176.117 0.144 0.000 1.207 52 I CA -0.042 61.303 61.300 0.074 0.000 1.449 52 I CB 0.306 38.348 38.000 0.069 0.000 1.121 52 I HN 0.561 nan 8.210 nan 0.000 0.442 53 W N -0.595 120.688 121.300 -0.029 0.000 2.940 53 W HA 0.554 5.220 4.660 0.010 0.000 0.394 53 W C -1.973 174.518 176.519 -0.048 0.000 1.155 53 W CA -0.803 56.515 57.345 -0.045 0.000 1.165 53 W CB 0.373 29.842 29.460 0.014 0.000 1.492 53 W HN -0.229 nan 8.180 nan 0.000 0.593 54 D N -0.184 120.350 120.400 0.223 0.000 2.890 54 D HA 0.251 4.902 4.640 0.018 0.000 0.233 54 D C 0.787 177.222 176.300 0.225 0.000 1.306 54 D CA -0.111 53.919 54.000 0.049 0.000 0.929 54 D CB 2.162 42.963 40.800 0.001 0.000 1.512 54 D HN 0.338 nan 8.370 nan 0.000 0.568 55 S N 3.853 119.605 115.700 0.086 0.000 2.348 55 S HA -0.177 4.303 4.470 0.018 0.000 0.221 55 S C 1.565 176.256 174.600 0.152 0.000 1.033 55 S CA 0.558 58.881 58.200 0.206 0.000 1.010 55 S CB -0.223 63.027 63.200 0.082 0.000 0.891 55 S HN 0.464 nan 8.310 nan 0.000 0.442 56 K N 1.185 121.640 120.400 0.091 0.000 2.360 56 K HA 0.006 4.336 4.320 0.018 0.000 0.201 56 K C 1.313 177.963 176.600 0.084 0.000 1.046 56 K CA 1.474 57.806 56.287 0.075 0.000 0.940 56 K CB -0.549 31.983 32.500 0.053 0.000 0.748 56 K HN 0.676 nan 8.250 nan 0.000 0.465 57 T N -2.864 111.755 114.554 0.108 0.000 2.966 57 T HA 0.192 4.553 4.350 0.018 0.000 0.254 57 T C 1.239 176.009 174.700 0.117 0.000 0.961 57 T CA 0.393 62.550 62.100 0.096 0.000 0.915 57 T CB 1.018 69.934 68.868 0.079 0.000 1.186 57 T HN 0.265 nan 8.240 nan 0.000 0.505 58 G N 2.415 111.322 108.800 0.178 0.000 2.267 58 G HA2 -0.289 3.681 3.960 0.018 0.000 0.257 58 G HA3 -0.289 3.681 3.960 0.018 0.000 0.257 58 G C 0.054 175.057 174.900 0.172 0.000 0.998 58 G CA -0.025 45.179 45.100 0.174 0.000 0.620 58 G HN 0.497 nan 8.290 nan 0.000 0.529 59 N N 0.276 119.066 118.700 0.150 0.000 2.357 59 N HA 0.358 5.109 4.740 0.018 0.000 0.257 59 N C 0.176 175.803 175.510 0.196 0.000 1.250 59 N CA 0.906 54.037 53.050 0.134 0.000 0.862 59 N CB 1.646 40.185 38.487 0.087 0.000 1.066 59 N HN 0.904 nan 8.380 nan 0.000 0.468 60 V N 0.604 120.637 119.914 0.199 0.000 2.769 60 V HA 0.841 4.972 4.120 0.018 0.000 0.312 60 V C -0.161 176.079 176.094 0.243 0.000 1.061 60 V CA -0.867 61.591 62.300 0.263 0.000 0.931 60 V CB 1.594 33.570 31.823 0.255 0.000 1.010 60 V HN 0.760 nan 8.190 nan 0.000 0.433 61 A N 4.564 127.534 122.820 0.251 0.000 2.313 61 A HA 0.580 4.910 4.320 0.018 0.000 0.261 61 A C 0.065 177.884 177.584 0.391 0.000 1.090 61 A CA -0.615 51.572 52.037 0.249 0.000 0.807 61 A CB 0.148 19.269 19.000 0.201 0.000 1.055 61 A HN 0.923 nan 8.150 nan 0.000 0.492 62 N N 0.023 118.905 118.700 0.304 0.000 2.430 62 N HA 0.669 5.420 4.740 0.018 0.000 0.292 62 N C -1.135 174.586 175.510 0.352 0.000 1.051 62 N CA 0.157 53.378 53.050 0.286 0.000 0.917 62 N CB 1.517 40.086 38.487 0.137 0.000 1.164 62 N HN 0.595 nan 8.380 nan 0.000 0.484 63 F N -0.909 119.166 119.950 0.209 0.000 2.668 63 F HA 0.735 5.271 4.527 0.014 0.000 0.309 63 F C -1.363 174.509 175.800 0.120 0.000 1.117 63 F CA -1.065 57.023 58.000 0.146 0.000 0.951 63 F CB 1.149 40.245 39.000 0.160 0.000 1.323 63 F HN 0.131 nan 8.300 nan 0.000 0.451 64 V N 1.211 121.292 119.914 0.279 0.000 2.777 64 V HA 0.765 4.895 4.120 0.018 0.000 0.306 64 V C -1.561 174.609 176.094 0.128 0.000 1.112 64 V CA 0.251 62.618 62.300 0.112 0.000 0.917 64 V CB 1.947 33.783 31.823 0.021 0.000 1.018 64 V HN 1.312 nan 8.190 nan 0.000 0.426 65 T N 4.105 118.702 114.554 0.070 0.000 2.903 65 T HA 0.853 5.213 4.350 0.018 0.000 0.299 65 T C -0.836 173.858 174.700 -0.010 0.000 1.093 65 T CA 0.261 62.351 62.100 -0.016 0.000 1.002 65 T CB 1.738 70.539 68.868 -0.111 0.000 1.127 65 T HN 1.441 nan 8.240 nan 0.000 0.488 66 S N 2.362 118.074 115.700 0.020 0.000 2.588 66 S HA 0.948 5.428 4.470 0.018 0.000 0.275 66 S C -1.291 173.431 174.600 0.203 0.000 1.130 66 S CA -0.869 57.345 58.200 0.024 0.000 0.855 66 S CB 1.558 64.715 63.200 -0.072 0.000 1.116 66 S HN 0.953 nan 8.310 nan 0.000 0.472 67 F N -1.911 118.022 119.950 -0.028 0.000 2.741 67 F HA 0.885 5.422 4.527 0.017 0.000 0.313 67 F C -0.762 175.062 175.800 0.040 0.000 1.153 67 F CA -0.608 57.417 58.000 0.042 0.000 0.931 67 F CB 1.192 40.265 39.000 0.122 0.000 1.335 67 F HN 0.822 nan 8.300 nan 0.000 0.460 68 T N 0.336 114.992 114.554 0.170 0.000 2.900 68 T HA 0.833 5.193 4.350 0.018 0.000 0.295 68 T C -1.366 173.435 174.700 0.167 0.000 1.044 68 T CA -0.539 61.555 62.100 -0.010 0.000 0.995 68 T CB 1.600 70.433 68.868 -0.060 0.000 1.072 68 T HN 1.265 nan 8.240 nan 0.000 0.473 69 F N 0.920 120.794 119.950 -0.127 0.000 2.664 69 F HA 0.901 5.438 4.527 0.017 0.000 0.317 69 F C -1.950 173.744 175.800 -0.177 0.000 1.108 69 F CA -1.383 56.502 58.000 -0.192 0.000 0.957 69 F CB 1.102 39.768 39.000 -0.557 0.000 1.365 69 F HN 0.476 nan 8.300 nan 0.000 0.475 70 V N 2.541 122.451 119.914 -0.006 0.000 2.709 70 V HA 0.491 4.622 4.120 0.018 0.000 0.308 70 V C -0.459 175.692 176.094 0.095 0.000 1.062 70 V CA -0.712 61.567 62.300 -0.036 0.000 0.901 70 V CB 1.890 33.710 31.823 -0.006 0.000 1.003 70 V HN 0.739 nan 8.190 nan 0.000 0.425 71 I N 3.070 123.721 120.570 0.135 0.000 2.525 71 I HA 0.509 4.689 4.170 0.018 0.000 0.301 71 I C -0.641 175.539 176.117 0.104 0.000 0.992 71 I CA -0.324 61.084 61.300 0.180 0.000 1.162 71 I CB 1.944 40.127 38.000 0.305 0.000 1.332 71 I HN 0.554 nan 8.210 nan 0.000 0.458 72 D N 5.278 125.730 120.400 0.087 0.000 2.517 72 D HA 0.351 5.002 4.640 0.018 0.000 0.263 72 D C -0.501 175.828 176.300 0.047 0.000 1.233 72 D CA -0.131 53.900 54.000 0.051 0.000 0.849 72 D CB 1.604 42.428 40.800 0.040 0.000 1.261 72 D HN 0.567 nan 8.370 nan 0.000 0.516 73 A N 2.479 125.322 122.820 0.038 0.000 2.371 73 A HA 0.445 4.776 4.320 0.018 0.000 0.257 73 A C -1.569 176.015 177.584 0.001 0.000 1.089 73 A CA -0.810 51.243 52.037 0.028 0.000 0.794 73 A CB 0.470 19.479 19.000 0.014 0.000 1.029 73 A HN 0.257 nan 8.150 nan 0.000 0.488 74 P HA 0.082 nan 4.420 nan 0.000 0.256 74 P C -0.436 176.843 177.300 -0.036 0.000 1.384 74 P CA 0.295 63.391 63.100 -0.006 0.000 0.879 74 P CB -0.084 31.625 31.700 0.015 0.000 1.403 75 N N -0.659 117.994 118.700 -0.078 0.000 3.171 75 N HA 0.079 4.829 4.740 0.018 0.000 0.239 75 N C -0.441 174.903 175.510 -0.277 0.000 1.275 75 N CA -0.283 52.662 53.050 -0.175 0.000 0.920 75 N CB 0.948 39.399 38.487 -0.060 0.000 1.554 75 N HN -0.283 nan 8.380 nan 0.000 0.504 76 S N 0.821 116.158 115.700 -0.604 0.000 2.629 76 S HA 0.205 4.686 4.470 0.018 0.000 0.236 76 S C 0.340 174.718 174.600 -0.369 0.000 1.010 76 S CA -0.171 57.755 58.200 -0.457 0.000 0.981 76 S CB -0.125 62.807 63.200 -0.446 0.000 0.919 76 S HN 0.579 nan 8.310 nan 0.000 0.514 77 Y N 1.154 121.462 120.300 0.013 0.000 2.500 77 Y HA 0.410 4.971 4.550 0.018 0.000 0.284 77 Y C 0.619 176.552 175.900 0.055 0.000 1.118 77 Y CA -0.687 57.422 58.100 0.016 0.000 1.241 77 Y CB -0.412 38.056 38.460 0.012 0.000 1.171 77 Y HN 0.146 nan 8.280 nan 0.000 0.540 78 N N 0.872 119.673 118.700 0.169 0.000 3.228 78 N HA 0.304 5.054 4.740 0.018 0.000 0.289 78 N C -1.269 174.328 175.510 0.146 0.000 1.419 78 N CA 0.064 53.223 53.050 0.182 0.000 1.088 78 N CB 1.005 39.590 38.487 0.163 0.000 1.357 78 N HN -0.104 nan 8.380 nan 0.000 0.504 79 V N 0.377 120.394 119.914 0.172 0.000 2.435 79 V HA 0.915 5.046 4.120 0.018 0.000 0.290 79 V C 0.044 176.308 176.094 0.283 0.000 1.030 79 V CA -0.828 61.572 62.300 0.167 0.000 0.881 79 V CB 1.334 33.226 31.823 0.115 0.000 0.983 79 V HN 0.454 nan 8.190 nan 0.000 0.445 80 A N 2.855 125.811 122.820 0.227 0.000 2.604 80 A HA 0.715 5.046 4.320 0.018 0.000 0.295 80 A C -0.305 177.368 177.584 0.150 0.000 1.067 80 A CA -0.332 51.834 52.037 0.214 0.000 0.683 80 A CB 1.983 20.970 19.000 -0.022 0.000 1.281 80 A HN 0.676 nan 8.150 nan 0.000 0.407 81 D N -0.262 120.235 120.400 0.163 0.000 2.480 81 D HA 0.412 5.062 4.640 0.018 0.000 0.243 81 D C 0.648 177.098 176.300 0.250 0.000 1.120 81 D CA 1.502 55.612 54.000 0.184 0.000 0.835 81 D CB 1.584 42.441 40.800 0.094 0.000 1.204 81 D HN 1.318 nan 8.370 nan 0.000 0.513 82 G N 0.457 109.418 108.800 0.268 0.000 2.350 82 G HA2 0.278 4.248 3.960 0.018 0.000 0.282 82 G HA3 0.278 4.248 3.960 0.018 0.000 0.282 82 G C -2.037 173.075 174.900 0.353 0.000 1.314 82 G CA -0.592 44.701 45.100 0.322 0.000 0.915 82 G HN 0.061 nan 8.290 nan 0.000 0.499 83 F N -0.173 119.875 119.950 0.164 0.000 2.672 83 F HA 0.736 5.274 4.527 0.018 0.000 0.311 83 F C -0.945 174.957 175.800 0.171 0.000 1.113 83 F CA -0.046 58.020 58.000 0.109 0.000 0.996 83 F CB 1.930 40.926 39.000 -0.007 0.000 1.286 83 F HN 0.813 nan 8.300 nan 0.000 0.441 84 T N 4.699 118.897 114.554 -0.594 0.000 2.883 84 T HA 0.507 4.867 4.350 0.018 0.000 0.301 84 T C -2.108 172.418 174.700 -0.291 0.000 1.158 84 T CA -0.488 61.475 62.100 -0.229 0.000 1.007 84 T CB 1.777 70.636 68.868 -0.015 0.000 1.186 84 T HN 0.542 nan 8.240 nan 0.000 0.499 85 F N 3.954 123.804 119.950 -0.166 0.000 2.458 85 F HA 0.770 5.307 4.527 0.016 0.000 0.336 85 F C -1.442 174.363 175.800 0.009 0.000 1.114 85 F CA -1.568 56.305 58.000 -0.212 0.000 0.987 85 F CB 0.683 39.630 39.000 -0.087 0.000 1.130 85 F HN 0.583 nan 8.300 nan 0.000 0.458 86 F N 4.714 124.247 119.950 -0.695 0.000 2.613 86 F HA 0.802 5.339 4.527 0.018 0.000 0.314 86 F C -1.890 173.475 175.800 -0.726 0.000 1.075 86 F CA -1.651 56.026 58.000 -0.539 0.000 0.945 86 F CB 1.209 39.984 39.000 -0.375 0.000 1.310 86 F HN 0.254 nan 8.300 nan 0.000 0.467 87 I N 2.369 122.801 120.570 -0.229 0.000 2.389 87 I HA 0.772 4.952 4.170 0.018 0.000 0.288 87 I C -0.357 175.764 176.117 0.007 0.000 0.999 87 I CA -0.725 60.443 61.300 -0.219 0.000 1.129 87 I CB 1.481 39.388 38.000 -0.156 0.000 1.288 87 I HN 0.996 nan 8.210 nan 0.000 0.444 88 A N 6.804 129.643 122.820 0.033 0.000 2.569 88 A HA 0.908 5.239 4.320 0.018 0.000 0.290 88 A C -2.797 174.777 177.584 -0.016 0.000 1.136 88 A CA -1.605 50.451 52.037 0.032 0.000 0.710 88 A CB 0.955 20.008 19.000 0.088 0.000 1.303 88 A HN 0.430 nan 8.150 nan 0.000 0.413 89 P HA 0.155 nan 4.420 nan 0.000 0.265 89 P C 1.152 178.420 177.300 -0.053 0.000 1.187 89 P CA -0.168 62.906 63.100 -0.043 0.000 0.766 89 P CB 0.502 32.172 31.700 -0.049 0.000 0.820 90 V N 1.923 121.798 119.914 -0.065 0.000 2.313 90 V HA -0.271 3.859 4.120 0.018 0.000 0.253 90 V C 1.336 177.385 176.094 -0.074 0.000 1.070 90 V CA 2.601 64.854 62.300 -0.077 0.000 1.057 90 V CB -0.978 30.793 31.823 -0.086 0.000 0.653 90 V HN 0.746 nan 8.190 nan 0.000 0.450 91 D N -1.455 118.903 120.400 -0.068 0.000 2.491 91 D HA 0.055 4.705 4.640 0.018 0.000 0.228 91 D C 0.725 176.984 176.300 -0.067 0.000 1.183 91 D CA -0.029 53.931 54.000 -0.067 0.000 0.827 91 D CB -0.500 40.262 40.800 -0.063 0.000 0.989 91 D HN 0.287 nan 8.370 nan 0.000 0.494 92 T N 0.572 115.087 114.554 -0.066 0.000 2.933 92 T HA 0.046 4.406 4.350 0.018 0.000 0.306 92 T C -0.056 174.591 174.700 -0.088 0.000 1.045 92 T CA 0.293 62.343 62.100 -0.084 0.000 1.143 92 T CB 0.308 69.140 68.868 -0.061 0.000 1.003 92 T HN 0.086 nan 8.240 nan 0.000 0.540 93 K N 4.880 125.210 120.400 -0.118 0.000 2.385 93 K HA 0.415 4.746 4.320 0.018 0.000 0.248 93 K C -2.746 173.764 176.600 -0.151 0.000 0.955 93 K CA -2.354 53.868 56.287 -0.108 0.000 0.816 93 K CB 1.804 34.252 32.500 -0.086 0.000 1.250 93 K HN 0.318 nan 8.250 nan 0.000 0.434 94 P HA -0.087 nan 4.420 nan 0.000 0.258 94 P C -0.363 176.842 177.300 -0.159 0.000 1.172 94 P CA 0.439 63.448 63.100 -0.152 0.000 0.762 94 P CB 0.485 32.131 31.700 -0.089 0.000 0.764 95 Q N 1.589 121.261 119.800 -0.214 0.000 2.442 95 Q HA 0.215 4.566 4.340 0.018 0.000 0.175 95 Q C 0.348 176.258 176.000 -0.150 0.000 1.096 95 Q CA 0.050 55.734 55.803 -0.197 0.000 1.009 95 Q CB -0.685 27.899 28.738 -0.257 0.000 2.678 95 Q HN 0.340 nan 8.270 nan 0.000 0.509 96 T N 0.595 115.050 114.554 -0.166 0.000 2.928 96 T HA 0.315 4.676 4.350 0.018 0.000 0.305 96 T C 0.717 175.434 174.700 0.028 0.000 1.035 96 T CA -0.028 61.993 62.100 -0.132 0.000 1.145 96 T CB 0.368 68.987 68.868 -0.415 0.000 0.963 96 T HN 0.553 nan 8.240 nan 0.000 0.545 97 G N 1.118 109.949 108.800 0.053 0.000 2.481 97 G HA2 0.490 4.461 3.960 0.018 0.000 0.251 97 G HA3 0.490 4.461 3.960 0.018 0.000 0.251 97 G C 0.958 175.975 174.900 0.194 0.000 1.492 97 G CA -0.176 44.981 45.100 0.095 0.000 1.060 97 G HN 1.279 nan 8.290 nan 0.000 0.553 98 G N -0.834 108.045 108.800 0.131 0.000 2.596 98 G HA2 0.025 3.996 3.960 0.018 0.000 0.295 98 G HA3 0.025 3.996 3.960 0.018 0.000 0.295 98 G C 1.435 176.402 174.900 0.111 0.000 1.240 98 G CA 1.020 46.185 45.100 0.108 0.000 0.985 98 G HN 1.795 nan 8.290 nan 0.000 0.555 99 G N -1.274 107.589 108.800 0.106 0.000 2.708 99 G HA2 0.177 4.147 3.960 0.018 0.000 0.210 99 G HA3 0.177 4.147 3.960 0.018 0.000 0.210 99 G C 1.201 176.140 174.900 0.064 0.000 1.141 99 G CA 1.511 46.712 45.100 0.169 0.000 0.788 99 G HN 0.580 nan 8.290 nan 0.000 0.531 100 Y N -0.491 119.896 120.300 0.146 0.000 2.511 100 Y HA 0.314 4.874 4.550 0.017 0.000 0.279 100 Y C 1.646 177.568 175.900 0.038 0.000 1.157 100 Y CA -0.420 57.694 58.100 0.024 0.000 1.300 100 Y CB 0.233 38.671 38.460 -0.036 0.000 1.052 100 Y HN 0.009 nan 8.280 nan 0.000 0.529 101 L N -0.359 120.960 121.223 0.160 0.000 4.040 101 L HA -0.320 4.031 4.340 0.018 0.000 0.410 101 L C 1.320 178.185 176.870 -0.007 0.000 1.187 101 L CA 0.646 55.540 54.840 0.090 0.000 0.956 101 L CB -2.109 40.012 42.059 0.104 0.000 2.022 101 L HN 0.503 nan 8.230 nan 0.000 0.897 102 G N -1.297 107.493 108.800 -0.017 0.000 2.187 102 G HA2 -0.300 3.670 3.960 0.018 0.000 0.261 102 G HA3 -0.300 3.670 3.960 0.018 0.000 0.261 102 G C 0.515 175.237 174.900 -0.297 0.000 1.000 102 G CA 0.562 45.593 45.100 -0.115 0.000 0.718 102 G HN 0.436 nan 8.290 nan 0.000 0.519 103 V N -1.772 117.926 119.914 -0.360 0.000 3.380 103 V HA 0.555 4.685 4.120 0.018 0.000 0.277 103 V C -0.021 175.519 176.094 -0.923 0.000 1.590 103 V CA 0.505 62.361 62.300 -0.740 0.000 1.019 103 V CB 0.256 31.588 31.823 -0.818 0.000 0.828 103 V HN 0.230 nan 8.190 nan 0.000 0.427 104 F N -0.378 119.485 119.950 -0.145 0.000 2.629 104 F HA 0.545 5.082 4.527 0.017 0.000 0.316 104 F C 0.882 176.568 175.800 -0.189 0.000 1.081 104 F CA -0.886 57.036 58.000 -0.130 0.000 0.954 104 F CB 1.674 40.631 39.000 -0.072 0.000 1.337 104 F HN -0.271 nan 8.300 nan 0.000 0.474 105 N N -0.565 118.116 118.700 -0.032 0.000 2.460 105 N HA 0.067 4.817 4.740 0.018 0.000 0.193 105 N C -0.137 175.106 175.510 -0.445 0.000 1.080 105 N CA 0.512 53.353 53.050 -0.348 0.000 0.869 105 N CB 0.828 39.185 38.487 -0.217 0.000 1.201 105 N HN 0.535 nan 8.380 nan 0.000 0.457 106 S N -0.181 115.430 115.700 -0.147 0.000 2.697 106 S HA 0.393 4.874 4.470 0.018 0.000 0.289 106 S C 0.232 174.801 174.600 -0.051 0.000 1.149 106 S CA -0.707 57.463 58.200 -0.049 0.000 0.850 106 S CB 2.091 65.261 63.200 -0.051 0.000 1.151 106 S HN 0.112 nan 8.310 nan 0.000 0.491 107 K N -0.090 120.285 120.400 -0.042 0.000 2.444 107 K HA 0.264 4.595 4.320 0.018 0.000 0.193 107 K C -0.353 176.232 176.600 -0.025 0.000 1.024 107 K CA -0.024 56.207 56.287 -0.093 0.000 1.077 107 K CB -0.252 32.298 32.500 0.085 0.000 0.833 107 K HN 0.470 nan 8.250 nan 0.000 0.517 108 D N 0.842 121.238 120.400 -0.007 0.000 2.268 108 D HA 0.039 4.690 4.640 0.018 0.000 0.249 108 D C -1.103 175.227 176.300 0.051 0.000 1.008 108 D CA -0.688 53.336 54.000 0.040 0.000 0.939 108 D CB 0.991 41.818 40.800 0.044 0.000 1.170 108 D HN -0.015 nan 8.370 nan 0.000 0.468 109 Y N 1.809 122.077 120.300 -0.052 0.000 2.730 109 Y HA -0.004 4.556 4.550 0.017 0.000 0.354 109 Y C 0.059 175.939 175.900 -0.034 0.000 1.139 109 Y CA -0.078 57.988 58.100 -0.055 0.000 1.516 109 Y CB 0.018 38.454 38.460 -0.039 0.000 1.204 109 Y HN 0.102 nan 8.280 nan 0.000 0.520 110 D N 5.426 125.637 120.400 -0.314 0.000 2.479 110 D HA 0.061 4.712 4.640 0.018 0.000 0.218 110 D C 0.490 176.575 176.300 -0.357 0.000 1.131 110 D CA -0.575 53.283 54.000 -0.237 0.000 0.916 110 D CB 0.497 41.217 40.800 -0.134 0.000 1.022 110 D HN 0.600 nan 8.370 nan 0.000 0.515 111 K N 0.892 121.095 120.400 -0.329 0.000 2.665 111 K HA -0.077 4.254 4.320 0.018 0.000 0.196 111 K C 1.115 177.645 176.600 -0.118 0.000 1.021 111 K CA 0.947 57.086 56.287 -0.246 0.000 1.066 111 K CB -0.587 31.875 32.500 -0.063 0.000 0.849 111 K HN 0.237 nan 8.250 nan 0.000 0.500 112 T N -4.650 109.842 114.554 -0.104 0.000 3.044 112 T HA 0.009 4.369 4.350 0.018 0.000 0.255 112 T C 1.989 176.649 174.700 -0.066 0.000 1.073 112 T CA 0.579 62.640 62.100 -0.065 0.000 1.125 112 T CB -0.285 68.549 68.868 -0.056 0.000 0.908 112 T HN 0.230 nan 8.240 nan 0.000 0.480 113 S N 1.747 117.399 115.700 -0.081 0.000 2.372 113 S HA -0.247 4.234 4.470 0.018 0.000 0.227 113 S C 1.094 175.665 174.600 -0.048 0.000 1.044 113 S CA 1.875 60.040 58.200 -0.058 0.000 1.050 113 S CB -0.866 62.338 63.200 0.006 0.000 0.901 113 S HN 0.757 nan 8.310 nan 0.000 0.447 114 Q N 0.604 120.385 119.800 -0.030 0.000 2.416 114 Q HA -0.146 4.205 4.340 0.018 0.000 0.319 114 Q C -0.775 175.230 176.000 0.008 0.000 1.318 114 Q CA 0.743 56.549 55.803 0.005 0.000 0.915 114 Q CB -2.089 26.659 28.738 0.015 0.000 1.184 114 Q HN 0.393 nan 8.270 nan 0.000 0.444 115 T N 0.157 114.730 114.554 0.032 0.000 2.949 115 T HA 0.523 4.883 4.350 0.018 0.000 0.300 115 T C -0.277 174.536 174.700 0.188 0.000 0.988 115 T CA -0.531 61.577 62.100 0.012 0.000 0.993 115 T CB 1.585 70.311 68.868 -0.236 0.000 0.984 115 T HN 0.291 nan 8.240 nan 0.000 0.442 116 V N 1.031 121.043 119.914 0.163 0.000 2.435 116 V HA 1.029 5.160 4.120 0.018 0.000 0.290 116 V C -0.146 176.086 176.094 0.229 0.000 1.030 116 V CA -0.925 61.512 62.300 0.228 0.000 0.881 116 V CB 0.981 32.908 31.823 0.174 0.000 0.983 116 V HN 1.041 nan 8.190 nan 0.000 0.445 117 A N 3.927 126.926 122.820 0.299 0.000 2.384 117 A HA 0.922 5.253 4.320 0.018 0.000 0.312 117 A C -0.803 176.914 177.584 0.222 0.000 1.113 117 A CA -0.778 51.413 52.037 0.257 0.000 0.779 117 A CB 2.266 21.451 19.000 0.309 0.000 1.307 117 A HN 1.389 nan 8.150 nan 0.000 0.436 118 V N 2.574 122.610 119.914 0.203 0.000 2.357 118 V HA 0.308 4.439 4.120 0.018 0.000 0.281 118 V C -0.240 175.808 176.094 -0.077 0.000 1.015 118 V CA -0.428 61.931 62.300 0.098 0.000 0.827 118 V CB 0.870 32.820 31.823 0.212 0.000 1.018 118 V HN 1.031 nan 8.190 nan 0.000 0.432 119 E N 3.820 123.898 120.200 -0.202 0.000 2.248 119 E HA 0.674 5.034 4.350 0.018 0.000 0.272 119 E C -1.443 174.757 176.600 -0.667 0.000 1.008 119 E CA -0.719 55.544 56.400 -0.229 0.000 0.856 119 E CB 1.600 31.289 29.700 -0.019 0.000 1.120 119 E HN 0.396 nan 8.360 nan 0.000 0.397 120 F N 1.305 121.289 119.950 0.056 0.000 2.451 120 F HA 0.206 4.743 4.527 0.017 0.000 0.367 120 F C -0.450 175.464 175.800 0.190 0.000 1.100 120 F CA -0.980 57.015 58.000 -0.008 0.000 1.171 120 F CB 1.162 40.099 39.000 -0.105 0.000 1.405 120 F HN 0.440 nan 8.300 nan 0.000 0.482 121 D N 1.683 122.172 120.400 0.148 0.000 2.313 121 D HA 0.153 4.804 4.640 0.018 0.000 0.239 121 D C 0.771 177.234 176.300 0.272 0.000 1.142 121 D CA -0.051 54.026 54.000 0.127 0.000 0.847 121 D CB 1.285 41.961 40.800 -0.206 0.000 1.082 121 D HN 0.473 nan 8.370 nan 0.000 0.480 122 T N 1.374 116.145 114.554 0.362 0.000 3.243 122 T HA 0.339 4.699 4.350 0.018 0.000 0.264 122 T C -0.081 174.819 174.700 0.333 0.000 1.000 122 T CA -0.709 61.588 62.100 0.328 0.000 0.901 122 T CB -0.722 68.347 68.868 0.335 0.000 1.083 122 T HN 0.225 nan 8.240 nan 0.000 0.559 123 F N 1.181 121.243 119.950 0.186 0.000 2.639 123 F HA 0.413 4.950 4.527 0.017 0.000 0.320 123 F C -1.944 173.979 175.800 0.205 0.000 1.128 123 F CA -1.808 56.296 58.000 0.175 0.000 1.037 123 F CB 1.158 40.237 39.000 0.132 0.000 1.288 123 F HN 0.119 nan 8.300 nan 0.000 0.463 124 Y N 5.565 125.610 120.300 -0.425 0.000 2.539 124 Y HA 0.367 4.928 4.550 0.017 0.000 0.352 124 Y C -0.677 175.063 175.900 -0.267 0.000 1.004 124 Y CA -0.545 57.369 58.100 -0.310 0.000 1.278 124 Y CB 0.095 38.341 38.460 -0.356 0.000 1.136 124 Y HN 0.491 nan 8.280 nan 0.000 0.528 125 N N 3.235 121.628 118.700 -0.511 0.000 2.501 125 N HA 0.114 4.864 4.740 0.018 0.000 0.245 125 N C 0.975 175.776 175.510 -1.182 0.000 0.974 125 N CA 0.007 52.637 53.050 -0.699 0.000 0.941 125 N CB 1.187 39.157 38.487 -0.862 0.000 1.122 125 N HN 0.657 nan 8.380 nan 0.000 0.507 126 T N -0.938 112.943 114.554 -1.123 0.000 2.849 126 T HA -0.241 4.120 4.350 0.018 0.000 0.270 126 T C 1.866 176.217 174.700 -0.582 0.000 1.066 126 T CA 1.096 62.587 62.100 -1.014 0.000 1.130 126 T CB -0.211 68.352 68.868 -0.508 0.000 0.864 126 T HN 0.443 nan 8.240 nan 0.000 0.481 127 A N 0.838 123.317 122.820 -0.569 0.000 2.019 127 A HA 0.113 4.443 4.320 0.018 0.000 0.219 127 A C 1.887 179.363 177.584 -0.179 0.000 1.164 127 A CA 1.373 53.220 52.037 -0.316 0.000 0.644 127 A CB -0.881 17.998 19.000 -0.201 0.000 0.805 127 A HN 1.056 nan 8.150 nan 0.000 0.449 128 W N -2.972 118.272 121.300 -0.092 0.000 1.686 128 W HA 0.399 5.070 4.660 0.018 0.000 0.209 128 W C -0.869 175.644 176.519 -0.011 0.000 0.828 128 W CA -0.513 56.807 57.345 -0.041 0.000 0.960 128 W CB -0.011 29.427 29.460 -0.037 0.000 0.883 128 W HN -0.160 nan 8.180 nan 0.000 0.533 129 D N 2.732 122.915 120.400 -0.361 0.000 2.358 129 D HA 0.226 4.877 4.640 0.018 0.000 0.244 129 D C -2.186 174.165 176.300 0.084 0.000 1.163 129 D CA -1.424 52.556 54.000 -0.035 0.000 0.945 129 D CB 0.464 41.272 40.800 0.013 0.000 1.152 129 D HN -0.272 nan 8.370 nan 0.000 0.451 130 P HA 0.012 nan 4.420 nan 0.000 0.267 130 P C 0.603 177.943 177.300 0.066 0.000 1.205 130 P CA 0.078 63.156 63.100 -0.037 0.000 0.765 130 P CB 0.548 32.126 31.700 -0.203 0.000 0.828 131 S N 2.692 118.422 115.700 0.049 0.000 2.400 131 S HA -0.248 4.233 4.470 0.018 0.000 0.232 131 S C 1.473 175.977 174.600 -0.160 0.000 1.025 131 S CA 1.624 59.847 58.200 0.038 0.000 0.993 131 S CB -1.223 61.991 63.200 0.024 0.000 0.808 131 S HN 0.606 nan 8.310 nan 0.000 0.478 132 N N 2.144 120.745 118.700 -0.164 0.000 2.443 132 N HA 0.089 4.840 4.740 0.018 0.000 0.184 132 N C 1.363 176.676 175.510 -0.328 0.000 1.037 132 N CA 1.179 54.113 53.050 -0.194 0.000 0.896 132 N CB -1.099 37.320 38.487 -0.114 0.000 0.959 132 N HN 0.650 nan 8.380 nan 0.000 0.442 133 G N -1.257 107.195 108.800 -0.580 0.000 2.176 133 G HA2 -0.272 3.699 3.960 0.018 0.000 0.253 133 G HA3 -0.272 3.699 3.960 0.018 0.000 0.253 133 G C -0.571 174.134 174.900 -0.327 0.000 0.979 133 G CA 0.236 44.838 45.100 -0.829 0.000 0.641 133 G HN 0.481 nan 8.290 nan 0.000 0.530 134 D N 0.860 121.171 120.400 -0.149 0.000 2.414 134 D HA 0.298 4.949 4.640 0.018 0.000 0.242 134 D C 1.292 177.726 176.300 0.223 0.000 1.129 134 D CA 0.004 54.015 54.000 0.018 0.000 0.885 134 D CB 0.511 41.346 40.800 0.059 0.000 1.198 134 D HN 0.391 nan 8.370 nan 0.000 0.437 135 R N 1.684 122.309 120.500 0.208 0.000 2.784 135 R HA 0.199 4.549 4.340 0.018 0.000 0.266 135 R C 0.455 177.065 176.300 0.518 0.000 1.044 135 R CA 0.100 56.384 56.100 0.307 0.000 1.151 135 R CB 0.476 30.822 30.300 0.077 0.000 1.037 135 R HN 0.671 nan 8.270 nan 0.000 0.478 136 H N -0.930 118.457 119.070 0.528 0.000 2.917 136 H HA 0.349 4.916 4.556 0.017 0.000 0.299 136 H C -1.200 174.323 175.328 0.325 0.000 1.418 136 H CA -0.885 55.422 56.048 0.432 0.000 1.138 136 H CB 0.816 30.721 29.762 0.239 0.000 1.830 136 H HN 0.384 nan 8.280 nan 0.000 0.514 137 I N 0.664 121.346 120.570 0.187 0.000 2.465 137 I HA 0.595 4.776 4.170 0.018 0.000 0.291 137 I C 0.238 176.352 176.117 -0.005 0.000 1.014 137 I CA -0.505 60.697 61.300 -0.164 0.000 1.093 137 I CB 2.114 39.991 38.000 -0.203 0.000 1.267 137 I HN 0.790 nan 8.210 nan 0.000 0.431 138 G N 5.992 114.747 108.800 -0.075 0.000 2.563 138 G HA2 0.720 4.691 3.960 0.018 0.000 0.302 138 G HA3 0.720 4.691 3.960 0.018 0.000 0.302 138 G C -1.114 173.789 174.900 0.005 0.000 1.301 138 G CA -0.557 44.572 45.100 0.048 0.000 0.965 138 G HN 0.451 nan 8.290 nan 0.000 0.480 139 I N 1.881 122.482 120.570 0.052 0.000 2.297 139 I HA 0.186 4.366 4.170 0.018 0.000 0.291 139 I C -0.797 175.372 176.117 0.086 0.000 1.033 139 I CA -0.635 60.713 61.300 0.081 0.000 1.253 139 I CB 1.298 39.352 38.000 0.090 0.000 1.396 139 I HN 0.234 nan 8.210 nan 0.000 0.476 140 D N 6.647 127.109 120.400 0.104 0.000 2.274 140 D HA 0.229 4.880 4.640 0.018 0.000 0.239 140 D C -0.446 175.903 176.300 0.082 0.000 1.104 140 D CA -0.025 54.003 54.000 0.046 0.000 0.840 140 D CB 2.621 43.466 40.800 0.075 0.000 1.100 140 D HN 0.109 nan 8.370 nan 0.000 0.477 141 V N 4.332 124.268 119.914 0.037 0.000 2.357 141 V HA 0.219 4.350 4.120 0.018 0.000 0.281 141 V C -0.204 175.930 176.094 0.066 0.000 1.015 141 V CA -0.427 61.940 62.300 0.112 0.000 0.827 141 V CB 0.041 31.956 31.823 0.152 0.000 1.018 141 V HN 0.575 nan 8.190 nan 0.000 0.432 142 N N 2.997 121.684 118.700 -0.021 0.000 2.878 142 N HA -0.149 4.601 4.740 0.018 0.000 0.247 142 N C -0.097 175.162 175.510 -0.418 0.000 1.021 142 N CA 1.557 54.511 53.050 -0.160 0.000 0.873 142 N CB -1.199 36.941 38.487 -0.579 0.000 1.128 142 N HN 0.883 nan 8.380 nan 0.000 0.571 143 S N -0.935 114.275 115.700 -0.817 0.000 2.596 143 S HA 0.565 5.046 4.470 0.018 0.000 0.270 143 S C 0.341 174.214 174.600 -1.212 0.000 1.155 143 S CA -0.643 57.064 58.200 -0.820 0.000 0.827 143 S CB 1.193 64.223 63.200 -0.283 0.000 1.130 143 S HN 0.003 nan 8.310 nan 0.000 0.467 144 I N 2.110 122.196 120.570 -0.807 0.000 3.444 144 I HA 0.307 4.487 4.170 0.018 0.000 0.287 144 I C 0.636 176.510 176.117 -0.405 0.000 1.302 144 I CA 0.800 61.717 61.300 -0.639 0.000 1.368 144 I CB -0.501 37.031 38.000 -0.781 0.000 1.048 144 I HN 0.461 nan 8.210 nan 0.000 0.487 145 K N 0.929 121.181 120.400 -0.247 0.000 2.262 145 K HA 0.281 4.612 4.320 0.018 0.000 0.282 145 K C 0.306 176.915 176.600 0.015 0.000 1.066 145 K CA -0.257 56.053 56.287 0.040 0.000 0.901 145 K CB 0.751 33.291 32.500 0.067 0.000 1.089 145 K HN 0.130 nan 8.250 nan 0.000 0.476 146 S N 3.016 118.772 115.700 0.093 0.000 2.596 146 S HA 0.060 4.540 4.470 0.018 0.000 0.260 146 S C 1.554 176.184 174.600 0.051 0.000 1.336 146 S CA -0.555 57.687 58.200 0.069 0.000 0.993 146 S CB 0.442 63.722 63.200 0.132 0.000 0.923 146 S HN 0.696 nan 8.310 nan 0.000 0.567 147 I N -2.189 118.410 120.570 0.048 0.000 3.783 147 I HA 0.375 4.556 4.170 0.018 0.000 0.310 147 I C 0.411 176.553 176.117 0.042 0.000 1.274 147 I CA 0.114 61.437 61.300 0.039 0.000 1.294 147 I CB -0.178 37.844 38.000 0.038 0.000 1.051 147 I HN 0.484 nan 8.210 nan 0.000 0.435 148 N N 0.547 119.279 118.700 0.054 0.000 2.371 148 N HA 0.419 5.169 4.740 0.018 0.000 0.280 148 N C -0.904 174.648 175.510 0.069 0.000 1.084 148 N CA -0.343 52.738 53.050 0.051 0.000 0.892 148 N CB 1.908 40.424 38.487 0.047 0.000 1.653 148 N HN 0.238 nan 8.380 nan 0.000 0.480 149 T N -0.515 114.082 114.554 0.071 0.000 2.887 149 T HA 0.573 4.933 4.350 0.018 0.000 0.292 149 T C -1.211 173.551 174.700 0.102 0.000 1.087 149 T CA -0.816 61.350 62.100 0.111 0.000 1.009 149 T CB 2.181 71.116 68.868 0.111 0.000 1.203 149 T HN 0.179 nan 8.240 nan 0.000 0.518 150 K N 1.033 121.523 120.400 0.149 0.000 2.553 150 K HA 0.464 4.795 4.320 0.018 0.000 0.250 150 K C -0.793 175.953 176.600 0.243 0.000 0.953 150 K CA -0.502 55.876 56.287 0.152 0.000 0.800 150 K CB 2.501 35.082 32.500 0.134 0.000 1.243 150 K HN 0.781 nan 8.250 nan 0.000 0.435 151 S N 1.840 117.672 115.700 0.221 0.000 2.572 151 S HA 0.265 4.745 4.470 0.018 0.000 0.279 151 S C -0.582 174.241 174.600 0.371 0.000 1.341 151 S CA -0.198 58.168 58.200 0.277 0.000 1.043 151 S CB 0.306 63.603 63.200 0.162 0.000 0.887 151 S HN 0.547 nan 8.310 nan 0.000 0.516 152 W N 1.771 123.174 121.300 0.172 0.000 3.138 152 W HA 0.645 5.316 4.660 0.019 0.000 0.331 152 W C -1.393 175.229 176.519 0.173 0.000 1.166 152 W CA -1.044 56.417 57.345 0.192 0.000 1.212 152 W CB 0.692 30.301 29.460 0.249 0.000 1.399 152 W HN 0.652 nan 8.180 nan 0.000 0.514 153 A N 7.000 129.720 122.820 -0.167 0.000 2.276 153 A HA 0.575 4.905 4.320 0.018 0.000 0.316 153 A C -1.167 175.990 177.584 -0.711 0.000 1.229 153 A CA -0.811 51.028 52.037 -0.330 0.000 0.851 153 A CB 0.822 19.736 19.000 -0.142 0.000 1.165 153 A HN 0.920 nan 8.150 nan 0.000 0.513 154 L N 2.667 123.347 121.223 -0.906 0.000 2.331 154 L HA 0.353 4.703 4.340 0.018 0.000 0.278 154 L C -0.521 176.123 176.870 -0.377 0.000 1.106 154 L CA 0.242 54.536 54.840 -0.909 0.000 0.824 154 L CB 0.880 42.403 42.059 -0.894 0.000 1.142 154 L HN 0.827 nan 8.230 nan 0.000 0.443 155 Q N 4.113 123.779 119.800 -0.223 0.000 2.400 155 Q HA 0.221 4.571 4.340 0.018 0.000 0.255 155 Q C -0.532 175.395 176.000 -0.122 0.000 1.008 155 Q CA -0.537 55.072 55.803 -0.323 0.000 0.841 155 Q CB 1.095 29.381 28.738 -0.753 0.000 1.220 155 Q HN 0.587 nan 8.270 nan 0.000 0.474 156 N N 1.239 119.867 118.700 -0.119 0.000 2.411 156 N HA 0.035 4.786 4.740 0.018 0.000 0.261 156 N C 0.919 176.403 175.510 -0.043 0.000 1.248 156 N CA 1.854 54.868 53.050 -0.060 0.000 0.885 156 N CB 0.538 38.971 38.487 -0.090 0.000 1.062 156 N HN 0.821 nan 8.380 nan 0.000 0.471 157 G N 2.234 111.032 108.800 -0.005 0.000 2.179 157 G HA2 -0.260 3.711 3.960 0.018 0.000 0.260 157 G HA3 -0.260 3.711 3.960 0.018 0.000 0.260 157 G C -0.035 174.862 174.900 -0.004 0.000 0.977 157 G CA 0.330 45.426 45.100 -0.007 0.000 0.641 157 G HN 0.621 nan 8.290 nan 0.000 0.533 158 K N 0.747 121.157 120.400 0.016 0.000 2.156 158 K HA 0.442 4.772 4.320 0.018 0.000 0.254 158 K C -0.012 176.619 176.600 0.051 0.000 0.950 158 K CA -0.698 55.613 56.287 0.039 0.000 0.849 158 K CB 1.471 33.993 32.500 0.036 0.000 1.100 158 K HN 0.353 nan 8.250 nan 0.000 0.434 159 E N 0.968 121.164 120.200 -0.007 0.000 2.384 159 E HA 0.182 4.543 4.350 0.018 0.000 0.266 159 E C -0.725 175.764 176.600 -0.185 0.000 1.012 159 E CA -0.225 56.103 56.400 -0.120 0.000 0.901 159 E CB 0.947 30.599 29.700 -0.081 0.000 0.967 159 E HN 0.483 nan 8.360 nan 0.000 0.435 160 A N 3.823 126.328 122.820 -0.525 0.000 2.365 160 A HA 0.534 4.865 4.320 0.018 0.000 0.318 160 A C -0.846 176.354 177.584 -0.641 0.000 1.091 160 A CA -0.889 50.663 52.037 -0.808 0.000 0.763 160 A CB 0.922 19.156 19.000 -1.277 0.000 1.248 160 A HN 0.690 nan 8.150 nan 0.000 0.442 161 N N -0.205 118.207 118.700 -0.480 0.000 2.314 161 N HA 0.639 5.390 4.740 0.018 0.000 0.304 161 N C -1.195 174.073 175.510 -0.403 0.000 1.073 161 N CA -0.526 52.304 53.050 -0.367 0.000 0.822 161 N CB 2.364 40.709 38.487 -0.237 0.000 1.280 161 N HN 0.352 nan 8.380 nan 0.000 0.489 162 V N 1.297 120.913 119.914 -0.498 0.000 2.789 162 V HA 0.538 4.669 4.120 0.018 0.000 0.311 162 V C -0.720 175.118 176.094 -0.427 0.000 1.073 162 V CA -0.773 61.209 62.300 -0.530 0.000 0.921 162 V CB 2.128 33.392 31.823 -0.932 0.000 1.009 162 V HN 0.352 nan 8.190 nan 0.000 0.426 163 V N 5.401 125.174 119.914 -0.235 0.000 2.487 163 V HA 0.564 4.694 4.120 0.018 0.000 0.298 163 V C -0.478 175.570 176.094 -0.077 0.000 1.028 163 V CA -0.307 61.906 62.300 -0.144 0.000 0.860 163 V CB 1.810 33.571 31.823 -0.103 0.000 0.991 163 V HN 0.692 nan 8.190 nan 0.000 0.427 164 I N 3.824 124.371 120.570 -0.037 0.000 2.530 164 I HA 0.894 5.075 4.170 0.018 0.000 0.297 164 I C 0.080 176.175 176.117 -0.036 0.000 1.011 164 I CA -0.529 60.776 61.300 0.008 0.000 1.107 164 I CB 2.098 40.140 38.000 0.070 0.000 1.285 164 I HN 0.697 nan 8.210 nan 0.000 0.436 165 A N 5.031 127.794 122.820 -0.094 0.000 2.572 165 A HA 0.804 5.135 4.320 0.018 0.000 0.295 165 A C -1.837 175.577 177.584 -0.284 0.000 1.072 165 A CA -0.389 51.531 52.037 -0.196 0.000 0.691 165 A CB 1.672 20.593 19.000 -0.132 0.000 1.291 165 A HN 0.557 nan 8.150 nan 0.000 0.404 166 F N 1.790 121.383 119.950 -0.595 0.000 2.565 166 F HA 0.604 5.139 4.527 0.013 0.000 0.313 166 F C -0.440 175.203 175.800 -0.261 0.000 1.091 166 F CA -0.577 57.121 58.000 -0.504 0.000 0.915 166 F CB 1.895 40.368 39.000 -0.878 0.000 1.208 166 F HN 0.622 nan 8.300 nan 0.000 0.453 167 N N 4.538 122.728 118.700 -0.851 0.000 2.531 167 N HA 0.393 5.143 4.740 0.018 0.000 0.268 167 N C 0.025 175.126 175.510 -0.682 0.000 1.023 167 N CA 0.047 52.804 53.050 -0.489 0.000 0.896 167 N CB 1.896 40.174 38.487 -0.347 0.000 1.233 167 N HN 0.836 nan 8.380 nan 0.000 0.512 168 A N 3.175 125.820 122.820 -0.291 0.000 2.070 168 A HA -0.039 4.292 4.320 0.018 0.000 0.220 168 A C 1.954 179.497 177.584 -0.067 0.000 1.159 168 A CA 1.643 53.668 52.037 -0.020 0.000 0.656 168 A CB -0.268 18.872 19.000 0.235 0.000 0.800 168 A HN 0.735 nan 8.150 nan 0.000 0.453 169 A N -0.737 122.020 122.820 -0.105 0.000 2.119 169 A HA 0.101 4.431 4.320 0.018 0.000 0.216 169 A C 2.037 179.570 177.584 -0.085 0.000 1.152 169 A CA 1.949 53.948 52.037 -0.064 0.000 0.708 169 A CB -0.495 18.473 19.000 -0.052 0.000 0.805 169 A HN 0.762 nan 8.150 nan 0.000 0.460 170 T N -6.130 108.333 114.554 -0.151 0.000 3.004 170 T HA 0.161 4.521 4.350 0.018 0.000 0.266 170 T C 0.493 175.108 174.700 -0.141 0.000 0.986 170 T CA 0.421 62.447 62.100 -0.124 0.000 0.902 170 T CB -0.045 68.750 68.868 -0.122 0.000 1.118 170 T HN 0.289 nan 8.240 nan 0.000 0.522 171 N N 0.369 118.921 118.700 -0.246 0.000 2.818 171 N HA -0.121 4.630 4.740 0.018 0.000 0.250 171 N C -0.371 174.993 175.510 -0.244 0.000 1.108 171 N CA 0.654 53.565 53.050 -0.232 0.000 0.745 171 N CB -1.671 36.840 38.487 0.040 0.000 1.104 171 N HN 0.539 nan 8.380 nan 0.000 0.557 172 V N 1.172 120.854 119.914 -0.386 0.000 2.439 172 V HA 0.500 4.631 4.120 0.018 0.000 0.282 172 V C 0.083 176.045 176.094 -0.220 0.000 1.039 172 V CA -0.704 61.471 62.300 -0.209 0.000 0.913 172 V CB 1.485 33.215 31.823 -0.155 0.000 0.983 172 V HN 0.191 nan 8.190 nan 0.000 0.460 173 L N 6.534 127.761 121.223 0.007 0.000 2.289 173 L HA 0.629 4.980 4.340 0.018 0.000 0.285 173 L C 0.164 177.046 176.870 0.020 0.000 1.049 173 L CA 0.709 55.604 54.840 0.092 0.000 0.804 173 L CB 1.802 44.001 42.059 0.233 0.000 1.195 173 L HN 0.750 nan 8.230 nan 0.000 0.428 174 T N 4.505 119.050 114.554 -0.015 0.000 2.823 174 T HA 0.602 4.963 4.350 0.018 0.000 0.279 174 T C -1.231 173.475 174.700 0.009 0.000 0.998 174 T CA -0.371 61.720 62.100 -0.016 0.000 0.994 174 T CB 1.609 70.446 68.868 -0.052 0.000 0.960 174 T HN 0.490 nan 8.240 nan 0.000 0.448 175 V N 3.490 123.418 119.914 0.024 0.000 2.623 175 V HA 0.832 4.962 4.120 0.018 0.000 0.304 175 V C -1.079 175.032 176.094 0.029 0.000 1.054 175 V CA -0.516 61.810 62.300 0.045 0.000 0.882 175 V CB 1.850 33.724 31.823 0.084 0.000 1.002 175 V HN 0.981 nan 8.190 nan 0.000 0.424 176 S N 8.086 123.788 115.700 0.002 0.000 2.594 176 S HA 0.712 5.193 4.470 0.018 0.000 0.296 176 S C -1.057 173.509 174.600 -0.057 0.000 1.124 176 S CA -0.743 57.449 58.200 -0.013 0.000 1.011 176 S CB 1.781 64.963 63.200 -0.029 0.000 1.016 176 S HN 1.064 nan 8.310 nan 0.000 0.485 177 L N 2.999 124.191 121.223 -0.051 0.000 2.322 177 L HA 0.782 5.133 4.340 0.018 0.000 0.279 177 L C -0.929 175.847 176.870 -0.157 0.000 1.036 177 L CA 0.365 55.111 54.840 -0.157 0.000 0.807 177 L CB 1.258 43.238 42.059 -0.132 0.000 1.226 177 L HN 0.975 nan 8.230 nan 0.000 0.433 178 T N 4.047 118.443 114.554 -0.263 0.000 2.916 178 T HA 0.529 4.890 4.350 0.018 0.000 0.305 178 T C -1.350 173.171 174.700 -0.298 0.000 1.119 178 T CA -0.290 61.703 62.100 -0.178 0.000 1.008 178 T CB 1.489 70.286 68.868 -0.118 0.000 1.129 178 T HN 0.391 nan 8.240 nan 0.000 0.480 179 Y N 1.971 122.258 120.300 -0.023 0.000 2.509 179 Y HA 0.588 5.149 4.550 0.018 0.000 0.341 179 Y C -1.514 174.365 175.900 -0.035 0.000 1.038 179 Y CA -1.831 56.247 58.100 -0.038 0.000 1.089 179 Y CB 0.887 39.343 38.460 -0.007 0.000 1.241 179 Y HN 0.482 nan 8.280 nan 0.000 0.468 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.133 63.100 0.054 0.000 0.800 180 P CB 0.000 31.716 31.700 0.027 0.000 0.726